# Initialize model boundary p p p kim init ${model} metal unit_conversion_mode kim init Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 metal unit_conversion_mode #=== KIM is looking for 'Portable Models' in these directories === # 1: . # 2: /mmfs1/scratch/bwaters2/bwaters/job-d7805ad7-0b22-4554-9135-9e6f22eea937-007-6c109cac-bf4b-4133-87e6-147b3a8878f1/TE_956746767764_000-and-SM_039297821658_001-1709929917/staged_job_files/repository/mo # 3: /home/bwaters2/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /mmfs1/scratch/bwaters2/bwaters/job-d7805ad7-0b22-4554-9135-9e6f22eea937-007-6c109cac-bf4b-4133-87e6-147b3a8878f1/TE_956746767764_000-and-SM_039297821658_001-1709929917/staged_job_files/repository/sm # 3: /home/bwaters2/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/simulator-models-dir # 4: /usr/local/lib/kim-api/simulator-models #=== BEGIN kim init ========================================== # Using KIM Simulator Model : Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # # Conversion factors from metal to real: variable _u_mass internal 1.000000000000e+00 variable _u_distance internal 1.000000000000e+00 variable _u_time internal 1.000000000000e+03 variable _u_energy internal 2.306054801207e+01 variable _u_velocity internal 1.000000000000e-03 variable _u_force internal 2.306054801207e+01 variable _u_torque internal 2.306054801207e+01 variable _u_temperature internal 1.000000000000e+00 variable _u_pressure internal 9.869232667160e-01 variable _u_viscosity internal 1.000000000000e+00 variable _u_charge internal 1.000000000000e+00 variable _u_dipole internal 1.000000000000e+00 variable _u_efield internal 1.000000000000e+00 variable _u_density internal 1.000000000000e+00 # units real neighbor 2.0 bin # Angstroms timestep 1.0 # femtoseconds atom_style full neigh_modify one 4000 #=== END kim init ============================================ # Read and set up geometry, topology and model print "==============================================================" ============================================================== print "Input datafile = ${datafile}" Input datafile = input0.dat print "==============================================================" ============================================================== read_data ${datafile} read_data input0.dat Reading data file ... orthogonal box = (-8.545 -7.467 -6.0715) to (8.545 7.467 6.0715) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 216 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 8 = max dihedrals/atom reading bonds ... 288 bonds reading angles ... 576 angles reading dihedrals ... 864 dihedrals Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 16 = max # of 1-4 neighbors 20 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.009 seconds change_box all triclinic Changing box ... triclinic box = (-8.545 -7.467 -6.0715) to (8.545 7.467 6.0715) with tilt (0 0 0) kim interactions fixed_types #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 bond_style class2 angle_style class2 dihedral_style class2 improper_style class2 variable sm_qflag atom q*q>0 group sm_charged variable sm_qflag 216 atoms in group sm_charged if $(count(sm_charged))==0 then "pair_style lj/class2 12" "special_bonds lj 0 0 1" elif ${kim_periodic}!=0 "pair_style lj/class2/coul/long 12" "kspace_style pppm 1.0e-6" else "pair_style lj/class2/coul/cut 12 $(((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2))" if 216==0 then "pair_style lj/class2 12" "special_bonds lj 0 0 1" elif ${kim_periodic}!=0 "pair_style lj/class2/coul/long 12" "kspace_style pppm 1.0e-6" else "pair_style lj/class2/coul/cut 12 $(((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2))" if 216==0 then "pair_style lj/class2 12" "special_bonds lj 0 0 1" elif 1!=0 "pair_style lj/class2/coul/long 12" "kspace_style pppm 1.0e-6" else "pair_style lj/class2/coul/cut 12 $(((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2))" pair_style lj/class2/coul/long 12 kspace_style pppm 1.0e-6 if $(count(sm_charged))>0 then "special_bonds lj/coul 0 0 1" if 216>0 then "special_bonds lj/coul 0 0 1" special_bonds lj/coul 0 0 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 20 = max # of special neighbors special bonds CPU = 0.000 seconds if (${kim_periodic}==2)&&($(count(sm_charged))>0) then "kspace_modify slab 3.0" if (1==2)&&($(count(sm_charged))>0) then "kspace_modify slab 3.0" if (1==2)&&(216>0) then "kspace_modify slab 3.0" pair_modify mix sixthpower include /tmp/kim-shared-library-parameter-file-directory-XXXXXXqZ7Ar8/iff.lammps if """ $(is_typelabel(atom,ay1)) """ then """ mass ay1 26.981530 """ """ pair_coeff ay1 ay1 0.0350000000 4.5000000000 """ if """ $(is_typelabel(atom,ay2)) """ then """ mass ay2 26.981530 """ """ pair_coeff ay2 ay2 0.0350000000 4.5000000000 """ if """ $(is_typelabel(atom,sy1)) """ then """ mass sy1 28.086000 """ """ pair_coeff sy1 sy1 0.0350000000 4.2000000000 """ if """ $(is_typelabel(atom,sy2)) """ then """ mass sy2 28.086000 """ """ pair_coeff sy2 sy2 0.0350000000 4.2000000000 """ if """ $(is_typelabel(atom,oy7)) """ then """ mass oy7 15.999400 """ """ pair_coeff oy7 oy7 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy8)) """ then """ mass oy8 15.999400 """ """ pair_coeff oy8 oy8 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy1)) """ then """ mass oy1 15.999400 """ """ pair_coeff oy1 oy1 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy2)) """ then """ mass oy2 15.999400 """ """ pair_coeff oy2 oy2 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy3)) """ then """ mass oy3 15.999400 """ """ pair_coeff oy3 oy3 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy9)) """ then """ mass oy9 15.999400 """ """ pair_coeff oy9 oy9 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy5)) """ then """ mass oy5 15.999400 """ """ pair_coeff oy5 oy5 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy4)) """ then """ mass oy4 15.999400 """ """ pair_coeff oy4 oy4 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy6)) """ then """ mass oy6 15.999400 """ """ pair_coeff oy6 oy6 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,hoy)) """ then """ mass hoy 1.008000 """ """ pair_coeff hoy hoy 0.0130000000 1.0980000000 """ if """ $(is_typelabel(atom,hok)) """ then """ mass hok 1.008000 """ """ pair_coeff hok hok 0.0130000000 1.0980000000 """ if """ $(is_typelabel(atom,oc24)) """ then """ mass oc24 15.999400 """ """ pair_coeff oc24 oc24 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,k+)) """ then """ mass k+ 39.098300 """ """ pair_coeff k+ k+ 0.2000000000 4.1000000000 """ if """ $(is_typelabel(atom,oap1)) """ then """ mass oap1 15.999400 """ """ pair_coeff oap1 oap1 0.0550000000 3.5000000000 """ if """ $(is_typelabel(atom,pap)) """ then """ mass pap 30.973800 """ """ pair_coeff pap pap 0.2500000000 4.5000000000 """ if """ $(is_typelabel(atom,na+)) """ then """ mass na+ 22.989770 """ """ pair_coeff na+ na+ 0.0800000000 3.3000000000 """ if """ $(is_typelabel(atom,hop)) """ then """ mass hop 1.008000 """ """ pair_coeff hop hop 0.0130000000 1.0980000000 """ if """ $(is_typelabel(atom,oc11)) """ then """ mass oc11 15.999400 """ """ pair_coeff oc11 oc11 0.0800000000 3.4000000000 """ if """ $(is_typelabel(atom,s_m)) """ then """ mass s_m 32.064000 """ """ pair_coeff s_m s_m 0.2500000000 4.3000000000 """ if """ $(is_typelabel(atom,oc15)) """ then """ mass oc15 15.999400 """ """ pair_coeff oc15 oc15 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,o*)) """ then """ mass o* 15.999400 """ """ pair_coeff o* o* 0.2600000000 3.6100000000 """ if """ $(is_typelabel(atom,ca+t)) """ then """ mass ca+t 40.080000 """ """ pair_coeff ca+t ca+t 0.2400000000 3.7000000000 """ if """ $(is_typelabel(atom,sc2)) """ then """ mass sc2 28.086000 """ """ pair_coeff sc2 sc2 0.0800000000 4.2000000000 """ if """ $(is_typelabel(atom,sc3)) """ then """ mass sc3 28.086000 """ """ pair_coeff sc3 sc3 0.0800000000 4.2000000000 """ if """ $(is_typelabel(atom,oc12)) """ then """ mass oc12 15.999400 """ """ pair_coeff oc12 oc12 0.0900000000 3.6500000000 """ if """ $(is_typelabel(atom,oc13)) """ then """ mass oc13 15.999400 """ """ pair_coeff oc13 oc13 0.0500000000 3.6500000000 """ if """ $(is_typelabel(atom,h*)) """ then """ mass h* 1.007970 """ """ pair_coeff h* h* 0.0130000000 1.0980000000 """ if """ $(is_typelabel(atom,oc14)) """ then """ mass oc14 15.999400 """ """ pair_coeff oc14 oc14 0.0500000000 3.6500000000 """ if """ $(is_typelabel(atom,ac3)) """ then """ mass ac3 26.981530 """ """ pair_coeff ac3 ac3 0.0350000000 4.7000000000 """ if """ $(is_typelabel(atom,ca+m)) """ then """ mass ca+m 40.080000 """ """ pair_coeff ca+m ca+m 0.2400000000 3.6500000000 """ if """ $(is_typelabel(atom,oc21)) """ then """ mass oc21 15.999400 """ """ pair_coeff oc21 oc21 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,oc18)) """ then """ mass oc18 15.999400 """ """ pair_coeff oc18 oc18 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,oc16)) """ then """ mass oc16 15.999400 """ """ pair_coeff oc16 oc16 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,oc20)) """ then """ mass oc20 15.999400 """ """ pair_coeff oc20 oc20 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,ca+g)) """ then """ mass ca+g 40.080000 """ """ pair_coeff ca+g ca+g 0.2400000000 3.6000000000 """ if """ $(is_typelabel(atom,oc19)) """ then """ mass oc19 15.999400 """ """ pair_coeff oc19 oc19 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,oc17)) """ then """ mass oc17 15.999400 """ """ pair_coeff oc17 oc17 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,s')) """ then """ mass s' 32.064000 """ """ pair_coeff s' s' 0.2500000000 4.0270000000 """ if """ $(is_typelabel(atom,oc22)) """ then """ mass oc22 15.999400 """ """ pair_coeff oc22 oc22 0.1200000000 3.7000000000 """ if """ $(is_typelabel(atom,ca+h)) """ then """ mass ca+h 40.080000 """ """ pair_coeff ca+h ca+h 0.2400000000 3.5500000000 """ if """ $(is_typelabel(atom,ac2)) """ then """ mass ac2 26.981530 """ """ pair_coeff ac2 ac2 0.0350000000 4.3000000000 """ if """ $(is_typelabel(atom,ca+e)) """ then """ mass ca+e 40.080000 """ """ pair_coeff ca+e ca+e 0.2400000000 3.6500000000 """ if """ $(is_typelabel(atom,oc10)) """ then """ mass oc10 15.999400 """ """ pair_coeff oc10 oc10 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,oc7)) """ then """ mass oc7 15.999400 """ """ pair_coeff oc7 oc7 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,hoc)) """ then """ mass hoc 1.007970 """ """ pair_coeff hoc hoc 0.0130000000 1.0980000000 """ if """ $(is_typelabel(atom,oc9)) """ then """ mass oc9 15.999400 """ """ pair_coeff oc9 oc9 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,oc6)) """ then """ mass oc6 15.999400 """ """ pair_coeff oc6 oc6 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,sc4)) """ then """ mass sc4 28.086000 """ """ pair_coeff sc4 sc4 0.0800000000 4.2000000000 """ mass sc4 28.086000 pair_coeff sc4 sc4 0.0800000000 4.2000000000 if """ $(is_typelabel(atom,oc8)) """ then """ mass oc8 15.999400 """ """ pair_coeff oc8 oc8 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,oc5)) """ then """ mass oc5 15.999400 """ """ pair_coeff oc5 oc5 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,oap2)) """ then """ mass oap2 15.999400 """ """ pair_coeff oap2 oap2 0.0800000000 3.8000000000 """ if """ $(is_typelabel(atom,ca++)) """ then """ mass ca++ 40.080000 """ """ pair_coeff ca++ ca++ 0.2400000000 3.7000000000 """ if """ $(is_typelabel(atom,sc1)) """ then """ mass sc1 28.086000 """ """ pair_coeff sc1 sc1 0.4000000000 4.8000000000 """ if """ $(is_typelabel(atom,oc2)) """ then """ mass oc2 15.999400 """ """ pair_coeff oc2 oc2 0.0600000000 3.8000000000 """ if """ $(is_typelabel(atom,oc1)) """ then """ mass oc1 15.999400 """ """ pair_coeff oc1 oc1 0.0600000000 3.4000000000 """ if """ $(is_typelabel(atom,oc23)) """ then """ mass oc23 15.999400 """ """ pair_coeff oc23 oc23 0.0400000000 3.6000000000 """ mass oc23 15.999400 pair_coeff oc23 oc23 0.0400000000 3.6000000000 if """ $(is_typelabel(atom,ce1)) """ then """ mass ce1 12.011150 """ """ pair_coeff ce1 ce1 0.0540000000 4.0100000000 """ if """ $(is_typelabel(atom,oe1)) """ then """ mass oe1 15.999400 """ """ pair_coeff oe1 oe1 0.3000000000 3.3000000000 """ if """ $(is_typelabel(atom,he1)) """ then """ mass he1 1.007970 """ """ pair_coeff he1 he1 0.0250000000 2.9000000000 """ if """ $(is_typelabel(atom,ac1)) """ then """ mass ac1 26.981530 """ """ pair_coeff ac1 ac1 0.5000000000 4.8000000000 """ if """ $(is_typelabel(atom,oc3)) """ then """ mass oc3 15.999400 """ """ pair_coeff oc3 oc3 0.0600000000 3.6200000000 """ if """ $(is_typelabel(atom,oc4)) """ then """ mass oc4 15.999400 """ """ pair_coeff oc4 oc4 0.0600000000 3.5200000000 """ if """ $(is_typelabel(atom,ca+a)) """ then """ mass ca+a 40.080000 """ """ pair_coeff ca+a ca+a 0.2400000000 3.5500000000 """ if """ $(is_typelabel(atom,Al)) """ then """ mass Al 26.982000 """ """ pair_coeff Al Al 3.2600000000 2.9760000000 """ if """ $(is_typelabel(atom,Ag)) """ then """ mass Ag 107.868000 """ """ pair_coeff Ag Ag 3.7300000000 3.0050000000 """ if """ $(is_typelabel(atom,Pd)) """ then """ mass Pd 106.400000 """ """ pair_coeff Pd Pd 5.0300000000 2.8680000000 """ if """ $(is_typelabel(atom,Pt)) """ then """ mass Pt 195.090000 """ """ pair_coeff Pt Pt 6.3800000000 2.8960000000 """ if """ $(is_typelabel(atom,Au)) """ then """ mass Au 196.967000 """ """ pair_coeff Au Au 4.3200000000 3.0030000000 """ if """ $(is_typelabel(atom,Ni)) """ then """ mass Ni 58.710000 """ """ pair_coeff Ni Ni 4.5900000000 2.5980000000 """ if """ $(is_typelabel(atom,Cu)) """ then """ mass Cu 63.546000 """ """ pair_coeff Cu Cu 3.8400000000 2.6610000000 """ if """ $(is_typelabel(atom,Pb)) """ then """ mass Pb 207.200000 """ """ pair_coeff Pb Pb 2.4700000000 3.6220000000 """ if """ $(is_typelabel(bond,ay1-oy7)) """ then """ bond_coeff ay1-oy7 2.0212 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy7-ay1)) """ then """ bond_coeff oy7-ay1 2.0212 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay1-oy8)) """ then """ bond_coeff ay1-oy8 2.0433 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy8-ay1)) """ then """ bond_coeff oy8-ay1 2.0433 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay1-oy4)) """ then """ bond_coeff ay1-oy4 2.0412 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy4-ay1)) """ then """ bond_coeff oy4-ay1 2.0412 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay1-oy9)) """ then """ bond_coeff ay1-oy9 2.0128 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy9-ay1)) """ then """ bond_coeff oy9-ay1 2.0128 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay1-oy5)) """ then """ bond_coeff ay1-oy5 2.0234 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy5-ay1)) """ then """ bond_coeff oy5-ay1 2.0234 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay1-oy6)) """ then """ bond_coeff ay1-oy6 2.0170 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy6-ay1)) """ then """ bond_coeff oy6-ay1 2.0170 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy8)) """ then """ bond_coeff ay2-oy8 2.0234 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy8-ay2)) """ then """ bond_coeff oy8-ay2 2.0234 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy7)) """ then """ bond_coeff ay2-oy7 2.0412 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy7-ay2)) """ then """ bond_coeff oy7-ay2 2.0412 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy9)) """ then """ bond_coeff ay2-oy9 2.0170 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy9-ay2)) """ then """ bond_coeff oy9-ay2 2.0170 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy6)) """ then """ bond_coeff ay2-oy6 2.0128 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy6-ay2)) """ then """ bond_coeff oy6-ay2 2.0128 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy5)) """ then """ bond_coeff ay2-oy5 2.0433 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy5-ay2)) """ then """ bond_coeff oy5-ay2 2.0433 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy4)) """ then """ bond_coeff ay2-oy4 2.0212 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy4-ay2)) """ then """ bond_coeff oy4-ay2 2.0212 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oy7)) """ then """ bond_coeff sy1-oy7 1.7315 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy7-sy1)) """ then """ bond_coeff oy7-sy1 1.7315 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oy1)) """ then """ bond_coeff sy1-oy1 1.7262 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy1-sy1)) """ then """ bond_coeff oy1-sy1 1.7262 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oy2)) """ then """ bond_coeff sy1-oy2 1.7167 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy2-sy1)) """ then """ bond_coeff oy2-sy1 1.7167 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oy8)) """ then """ bond_coeff sy2-oy8 1.7304 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy8-sy2)) """ then """ bond_coeff oy8-sy2 1.7304 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oy1)) """ then """ bond_coeff sy2-oy1 1.7283 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy1-sy2)) """ then """ bond_coeff oy1-sy2 1.7283 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oy3)) """ then """ bond_coeff sy2-oy3 1.7230 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy3-sy2)) """ then """ bond_coeff oy3-sy2 1.7230 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oy3)) """ then """ bond_coeff sy1-oy3 1.7430 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy3-sy1)) """ then """ bond_coeff oy3-sy1 1.7430 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oy2)) """ then """ bond_coeff sy2-oy2 1.7230 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy2-sy2)) """ then """ bond_coeff oy2-sy2 1.7230 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy9-hoy)) """ then """ bond_coeff oy9-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oy9)) """ then """ bond_coeff hoy-oy9 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy5-hok)) """ then """ bond_coeff oy5-hok 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hok-oy5)) """ then """ bond_coeff hok-oy5 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy4-hok)) """ then """ bond_coeff oy4-hok 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hok-oy4)) """ then """ bond_coeff hok-oy4 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy6-hok)) """ then """ bond_coeff oy6-hok 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hok-oy6)) """ then """ bond_coeff hok-oy6 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oc24)) """ then """ bond_coeff sy1-oc24 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc24-sy1)) """ then """ bond_coeff oc24-sy1 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oc24)) """ then """ bond_coeff sy2-oc24 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc24-sy2)) """ then """ bond_coeff oc24-sy2 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc24)) """ then """ bond_coeff hoy-oc24 0.9450 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc24-hoy)) """ then """ bond_coeff oc24-hoy 0.9450 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oy4)) """ then """ bond_coeff sy1-oy4 1.7315 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy4-sy1)) """ then """ bond_coeff oy4-sy1 1.7315 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oy5)) """ then """ bond_coeff sy2-oy5 1.7304 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy5-sy2)) """ then """ bond_coeff oy5-sy2 1.7304 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy6-hoy)) """ then """ bond_coeff oy6-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oy6)) """ then """ bond_coeff hoy-oy6 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oap1-pap)) """ then """ bond_coeff oap1-pap 1.5700 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,pap-oap1)) """ then """ bond_coeff pap-oap1 1.5700 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oap1-hop)) """ then """ bond_coeff oap1-hop 0.9400 500.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hop-oap1)) """ then """ bond_coeff hop-oap1 0.9400 500.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc11-s')) """ then """ bond_coeff oc11-s' 1.5000 550.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,s'-oc11)) """ then """ bond_coeff s'-oc11 1.5000 550.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,s_m-oc15)) """ then """ bond_coeff s_m-oc15 1.5000 540.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc15-s_m)) """ then """ bond_coeff oc15-s_m 1.5000 540.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,o*-h*)) """ then """ bond_coeff o*-h* 0.9700 563.2800 -1428.2200 1902.1200 """ if """ $(is_typelabel(bond,h*-o*)) """ then """ bond_coeff h*-o* 0.9700 563.2800 -1428.2200 1902.1200 """ if """ $(is_typelabel(bond,sc2-oc12)) """ then """ bond_coeff sc2-oc12 1.6900 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc12-sc2)) """ then """ bond_coeff oc12-sc2 1.6900 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc2-oc13)) """ then """ bond_coeff sc2-oc13 1.6200 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc13-sc2)) """ then """ bond_coeff oc13-sc2 1.6200 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc3-oc12)) """ then """ bond_coeff sc3-oc12 1.6900 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc12-sc3)) """ then """ bond_coeff oc12-sc3 1.6900 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc3-oc14)) """ then """ bond_coeff sc3-oc14 1.6880 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc14-sc3)) """ then """ bond_coeff oc14-sc3 1.6880 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc3-oc22)) """ then """ bond_coeff sc3-oc22 1.6300 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc22-sc3)) """ then """ bond_coeff oc22-sc3 1.6300 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc14)) """ then """ bond_coeff hoy-oc14 0.9450 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc14-hoy)) """ then """ bond_coeff oc14-hoy 0.9450 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc18)) """ then """ bond_coeff ac3-oc18 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc18-ac3)) """ then """ bond_coeff oc18-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc16)) """ then """ bond_coeff ac3-oc16 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc16-ac3)) """ then """ bond_coeff oc16-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc21)) """ then """ bond_coeff ac3-oc21 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc21-ac3)) """ then """ bond_coeff oc21-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc19)) """ then """ bond_coeff ac3-oc19 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc19-ac3)) """ then """ bond_coeff oc19-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc17)) """ then """ bond_coeff ac3-oc17 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc17-ac3)) """ then """ bond_coeff oc17-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc20)) """ then """ bond_coeff ac3-oc20 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc20-ac3)) """ then """ bond_coeff oc20-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc21)) """ then """ bond_coeff hoy-oc21 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc21-hoy)) """ then """ bond_coeff oc21-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc18)) """ then """ bond_coeff hoy-oc18 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc18-hoy)) """ then """ bond_coeff oc18-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc16)) """ then """ bond_coeff hoy-oc16 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc16-hoy)) """ then """ bond_coeff oc16-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc20)) """ then """ bond_coeff hoy-oc20 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc20-hoy)) """ then """ bond_coeff oc20-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc19)) """ then """ bond_coeff hoy-oc19 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc19-hoy)) """ then """ bond_coeff oc19-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc17)) """ then """ bond_coeff hoy-oc17 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc17-hoy)) """ then """ bond_coeff oc17-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc10)) """ then """ bond_coeff ac2-oc10 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc10-ac2)) """ then """ bond_coeff oc10-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc7)) """ then """ bond_coeff ac2-oc7 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc7-ac2)) """ then """ bond_coeff oc7-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc9)) """ then """ bond_coeff ac2-oc9 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc9-ac2)) """ then """ bond_coeff oc9-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc6)) """ then """ bond_coeff ac2-oc6 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc6-ac2)) """ then """ bond_coeff oc6-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc8)) """ then """ bond_coeff ac2-oc8 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc8-ac2)) """ then """ bond_coeff oc8-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc5)) """ then """ bond_coeff ac2-oc5 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc5-ac2)) """ then """ bond_coeff oc5-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc10-hoc)) """ then """ bond_coeff oc10-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc10)) """ then """ bond_coeff hoc-oc10 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc7-hoc)) """ then """ bond_coeff oc7-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc7)) """ then """ bond_coeff hoc-oc7 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc9)) """ then """ bond_coeff hoc-oc9 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc9-hoc)) """ then """ bond_coeff oc9-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc6)) """ then """ bond_coeff hoc-oc6 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc6-hoc)) """ then """ bond_coeff oc6-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc24-sc4)) """ then """ bond_coeff oc24-sc4 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc4-oc24)) """ then """ bond_coeff sc4-oc24 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc4-oc23)) """ then """ bond_coeff sc4-oc23 1.6800 285.0000 0.0000 0.0000 """ bond_coeff sc4-oc23 1.6800 285.0000 0.0000 0.0000 if """ $(is_typelabel(bond,oc23-sc4)) """ then """ bond_coeff oc23-sc4 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc8)) """ then """ bond_coeff hoc-oc8 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc8-hoc)) """ then """ bond_coeff oc8-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc5)) """ then """ bond_coeff hoc-oc5 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc5-hoc)) """ then """ bond_coeff oc5-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hop-oap2)) """ then """ bond_coeff hop-oap2 0.9400 500.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oap2-hop)) """ then """ bond_coeff oap2-hop 0.9400 500.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc1-oc1)) """ then """ bond_coeff sc1-oc1 1.6800 250.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc1-sc1)) """ then """ bond_coeff oc1-sc1 1.6800 250.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ce1-oe1)) """ then """ bond_coeff ce1-oe1 1.4050 400.3954 -835.1951 1313.0142 """ if """ $(is_typelabel(bond,oe1-ce1)) """ then """ bond_coeff oe1-ce1 1.4050 400.3954 -835.1951 1313.0142 """ if """ $(is_typelabel(bond,ce1-he1)) """ then """ bond_coeff ce1-he1 1.0850 345.0000 -691.8900 844.6000 """ if """ $(is_typelabel(bond,he1-ce1)) """ then """ bond_coeff he1-ce1 1.0850 345.0000 -691.8900 844.6000 """ if """ $(is_typelabel(bond,ce1-ce1)) """ then """ bond_coeff ce1-ce1 1.5150 299.6700 -501.7700 679.8100 """ if """ $(is_typelabel(bond,ac1-oc3)) """ then """ bond_coeff ac1-oc3 1.9800 180.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc3-ac1)) """ then """ bond_coeff oc3-ac1 1.9800 180.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac1-oc4)) """ then """ bond_coeff ac1-oc4 1.8100 180.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc4-ac1)) """ then """ bond_coeff oc4-ac1 1.8100 180.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc4)) """ then """ bond_coeff hoc-oc4 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc4-hoc)) """ then """ bond_coeff oc4-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(angle,oy7-ay1-oy8)) """ then """ angle_coeff oy7-ay1-oy8 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay1-oy8 bb 0.0000 2.0212 2.0433 """ """ angle_coeff oy7-ay1-oy8 ba 0.0000 0.0000 2.0212 2.0433 """ if """ $(is_typelabel(angle,oy8-ay1-oy7)) """ then """ angle_coeff oy8-ay1-oy7 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay1-oy7 bb 0.0000 2.0212 2.0433 """ """ angle_coeff oy8-ay1-oy7 ba 0.0000 0.0000 2.0212 2.0433 """ if """ $(is_typelabel(angle,oy7-ay1-oy4)) """ then """ angle_coeff oy7-ay1-oy4 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay1-oy4 bb 0.0000 2.0212 2.0412 """ """ angle_coeff oy7-ay1-oy4 ba 0.0000 0.0000 2.0212 2.0412 """ if """ $(is_typelabel(angle,oy4-ay1-oy7)) """ then """ angle_coeff oy4-ay1-oy7 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay1-oy7 bb 0.0000 2.0212 2.0412 """ """ angle_coeff oy4-ay1-oy7 ba 0.0000 0.0000 2.0212 2.0412 """ if """ $(is_typelabel(angle,oy7-ay1-oy9)) """ then """ angle_coeff oy7-ay1-oy9 94.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay1-oy9 bb 0.0000 2.0212 2.0128 """ """ angle_coeff oy7-ay1-oy9 ba 0.0000 0.0000 2.0212 2.0128 """ if """ $(is_typelabel(angle,oy9-ay1-oy7)) """ then """ angle_coeff oy9-ay1-oy7 94.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay1-oy7 bb 0.0000 2.0212 2.0128 """ """ angle_coeff oy9-ay1-oy7 ba 0.0000 0.0000 2.0212 2.0128 """ if """ $(is_typelabel(angle,oy7-ay1-oy5)) """ then """ angle_coeff oy7-ay1-oy5 166.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay1-oy5 bb 0.0000 2.0212 2.0234 """ """ angle_coeff oy7-ay1-oy5 ba 0.0000 0.0000 2.0212 2.0234 """ if """ $(is_typelabel(angle,oy5-ay1-oy7)) """ then """ angle_coeff oy5-ay1-oy7 166.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay1-oy7 bb 0.0000 2.0212 2.0234 """ """ angle_coeff oy5-ay1-oy7 ba 0.0000 0.0000 2.0212 2.0234 """ if """ $(is_typelabel(angle,oy7-ay1-oy6)) """ then """ angle_coeff oy7-ay1-oy6 95.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay1-oy6 bb 0.0000 2.0212 2.0170 """ """ angle_coeff oy7-ay1-oy6 ba 0.0000 0.0000 2.0212 2.0170 """ if """ $(is_typelabel(angle,oy6-ay1-oy7)) """ then """ angle_coeff oy6-ay1-oy7 95.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay1-oy7 bb 0.0000 2.0212 2.0170 """ """ angle_coeff oy6-ay1-oy7 ba 0.0000 0.0000 2.0212 2.0170 """ if """ $(is_typelabel(angle,oy8-ay1-oy4)) """ then """ angle_coeff oy8-ay1-oy4 98.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay1-oy4 bb 0.0000 2.0433 2.0412 """ """ angle_coeff oy8-ay1-oy4 ba 0.0000 0.0000 2.0433 2.0412 """ if """ $(is_typelabel(angle,oy4-ay1-oy8)) """ then """ angle_coeff oy4-ay1-oy8 98.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay1-oy8 bb 0.0000 2.0433 2.0412 """ """ angle_coeff oy4-ay1-oy8 ba 0.0000 0.0000 2.0433 2.0412 """ if """ $(is_typelabel(angle,oy8-ay1-oy9)) """ then """ angle_coeff oy8-ay1-oy9 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay1-oy9 bb 0.0000 2.0433 2.0128 """ """ angle_coeff oy8-ay1-oy9 ba 0.0000 0.0000 2.0433 2.0128 """ if """ $(is_typelabel(angle,oy9-ay1-oy8)) """ then """ angle_coeff oy9-ay1-oy8 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay1-oy8 bb 0.0000 2.0433 2.0128 """ """ angle_coeff oy9-ay1-oy8 ba 0.0000 0.0000 2.0433 2.0128 """ if """ $(is_typelabel(angle,oy8-ay1-oy5)) """ then """ angle_coeff oy8-ay1-oy5 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay1-oy5 bb 0.0000 2.0433 2.0234 """ """ angle_coeff oy8-ay1-oy5 ba 0.0000 0.0000 2.0433 2.0234 """ if """ $(is_typelabel(angle,oy5-ay1-oy8)) """ then """ angle_coeff oy5-ay1-oy8 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay1-oy8 bb 0.0000 2.0433 2.0234 """ """ angle_coeff oy5-ay1-oy8 ba 0.0000 0.0000 2.0433 2.0234 """ if """ $(is_typelabel(angle,oy8-ay1-oy6)) """ then """ angle_coeff oy8-ay1-oy6 167.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay1-oy6 bb 0.0000 2.0433 2.0170 """ """ angle_coeff oy8-ay1-oy6 ba 0.0000 0.0000 2.0433 2.0170 """ if """ $(is_typelabel(angle,oy6-ay1-oy8)) """ then """ angle_coeff oy6-ay1-oy8 167.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay1-oy8 bb 0.0000 2.0433 2.0170 """ """ angle_coeff oy6-ay1-oy8 ba 0.0000 0.0000 2.0433 2.0170 """ if """ $(is_typelabel(angle,oy9-ay1-oy4)) """ then """ angle_coeff oy9-ay1-oy4 167.1000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay1-oy4 bb 0.0000 2.0128 2.0412 """ """ angle_coeff oy9-ay1-oy4 ba 0.0000 0.0000 2.0128 2.0412 """ if """ $(is_typelabel(angle,oy4-ay1-oy9)) """ then """ angle_coeff oy4-ay1-oy9 167.1000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay1-oy9 bb 0.0000 2.0128 2.0412 """ """ angle_coeff oy4-ay1-oy9 ba 0.0000 0.0000 2.0128 2.0412 """ if """ $(is_typelabel(angle,oy5-ay1-oy4)) """ then """ angle_coeff oy5-ay1-oy4 92.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay1-oy4 bb 0.0000 2.0234 2.0412 """ """ angle_coeff oy5-ay1-oy4 ba 0.0000 0.0000 2.0234 2.0412 """ if """ $(is_typelabel(angle,oy4-ay1-oy5)) """ then """ angle_coeff oy4-ay1-oy5 92.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay1-oy5 bb 0.0000 2.0234 2.0412 """ """ angle_coeff oy4-ay1-oy5 ba 0.0000 0.0000 2.0234 2.0412 """ if """ $(is_typelabel(angle,oy4-ay1-oy6)) """ then """ angle_coeff oy4-ay1-oy6 92.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay1-oy6 bb 0.0000 2.0412 2.0170 """ """ angle_coeff oy4-ay1-oy6 ba 0.0000 0.0000 2.0412 2.0170 """ if """ $(is_typelabel(angle,oy6-ay1-oy4)) """ then """ angle_coeff oy6-ay1-oy4 92.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay1-oy4 bb 0.0000 2.0412 2.0170 """ """ angle_coeff oy6-ay1-oy4 ba 0.0000 0.0000 2.0412 2.0170 """ if """ $(is_typelabel(angle,oy9-ay1-oy5)) """ then """ angle_coeff oy9-ay1-oy5 95.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay1-oy5 bb 0.0000 2.0128 2.0234 """ """ angle_coeff oy9-ay1-oy5 ba 0.0000 0.0000 2.0128 2.0234 """ if """ $(is_typelabel(angle,oy5-ay1-oy9)) """ then """ angle_coeff oy5-ay1-oy9 95.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay1-oy9 bb 0.0000 2.0128 2.0234 """ """ angle_coeff oy5-ay1-oy9 ba 0.0000 0.0000 2.0128 2.0234 """ if """ $(is_typelabel(angle,oy9-ay1-oy6)) """ then """ angle_coeff oy9-ay1-oy6 77.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay1-oy6 bb 0.0000 2.0128 2.0170 """ """ angle_coeff oy9-ay1-oy6 ba 0.0000 0.0000 2.0128 2.0170 """ if """ $(is_typelabel(angle,oy6-ay1-oy9)) """ then """ angle_coeff oy6-ay1-oy9 77.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay1-oy9 bb 0.0000 2.0128 2.0170 """ """ angle_coeff oy6-ay1-oy9 ba 0.0000 0.0000 2.0128 2.0170 """ if """ $(is_typelabel(angle,oy5-ay1-oy6)) """ then """ angle_coeff oy5-ay1-oy6 94.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay1-oy6 bb 0.0000 2.0234 2.0170 """ """ angle_coeff oy5-ay1-oy6 ba 0.0000 0.0000 2.0234 2.0170 """ if """ $(is_typelabel(angle,oy6-ay1-oy5)) """ then """ angle_coeff oy6-ay1-oy5 94.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay1-oy5 bb 0.0000 2.0234 2.0170 """ """ angle_coeff oy6-ay1-oy5 ba 0.0000 0.0000 2.0234 2.0170 """ if """ $(is_typelabel(angle,oy7-ay2-oy8)) """ then """ angle_coeff oy7-ay2-oy8 92.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay2-oy8 bb 0.0000 2.0412 2.0234 """ """ angle_coeff oy7-ay2-oy8 ba 0.0000 0.0000 2.0412 2.0234 """ if """ $(is_typelabel(angle,oy8-ay2-oy7)) """ then """ angle_coeff oy8-ay2-oy7 92.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay2-oy7 bb 0.0000 2.0412 2.0234 """ """ angle_coeff oy8-ay2-oy7 ba 0.0000 0.0000 2.0412 2.0234 """ if """ $(is_typelabel(angle,oy8-ay2-oy9)) """ then """ angle_coeff oy8-ay2-oy9 94.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay2-oy9 bb 0.0000 2.0234 2.0170 """ """ angle_coeff oy8-ay2-oy9 ba 0.0000 0.0000 2.0234 2.0170 """ if """ $(is_typelabel(angle,oy9-ay2-oy8)) """ then """ angle_coeff oy9-ay2-oy8 94.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay2-oy8 bb 0.0000 2.0234 2.0170 """ """ angle_coeff oy9-ay2-oy8 ba 0.0000 0.0000 2.0234 2.0170 """ if """ $(is_typelabel(angle,oy8-ay2-oy6)) """ then """ angle_coeff oy8-ay2-oy6 95.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay2-oy6 bb 0.0000 2.0234 2.0128 """ """ angle_coeff oy8-ay2-oy6 ba 0.0000 0.0000 2.0234 2.0128 """ if """ $(is_typelabel(angle,oy6-ay2-oy8)) """ then """ angle_coeff oy6-ay2-oy8 95.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay2-oy8 bb 0.0000 2.0234 2.0128 """ """ angle_coeff oy6-ay2-oy8 ba 0.0000 0.0000 2.0234 2.0128 """ if """ $(is_typelabel(angle,oy8-ay2-oy5)) """ then """ angle_coeff oy8-ay2-oy5 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay2-oy5 bb 0.0000 2.0234 2.0433 """ """ angle_coeff oy8-ay2-oy5 ba 0.0000 0.0000 2.0234 2.0433 """ if """ $(is_typelabel(angle,oy5-ay2-oy8)) """ then """ angle_coeff oy5-ay2-oy8 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay2-oy8 bb 0.0000 2.0234 2.0433 """ """ angle_coeff oy5-ay2-oy8 ba 0.0000 0.0000 2.0234 2.0433 """ if """ $(is_typelabel(angle,oy8-ay2-oy4)) """ then """ angle_coeff oy8-ay2-oy4 166.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay2-oy4 bb 0.0000 2.0234 2.0212 """ """ angle_coeff oy8-ay2-oy4 ba 0.0000 0.0000 2.0234 2.0212 """ if """ $(is_typelabel(angle,oy4-ay2-oy8)) """ then """ angle_coeff oy4-ay2-oy8 166.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay2-oy8 bb 0.0000 2.0234 2.0212 """ """ angle_coeff oy4-ay2-oy8 ba 0.0000 0.0000 2.0234 2.0212 """ if """ $(is_typelabel(angle,oy7-ay2-oy9)) """ then """ angle_coeff oy7-ay2-oy9 92.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay2-oy9 bb 0.0000 2.0412 2.0170 """ """ angle_coeff oy7-ay2-oy9 ba 0.0000 0.0000 2.0412 2.0170 """ if """ $(is_typelabel(angle,oy9-ay2-oy7)) """ then """ angle_coeff oy9-ay2-oy7 92.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay2-oy7 bb 0.0000 2.0412 2.0170 """ """ angle_coeff oy9-ay2-oy7 ba 0.0000 0.0000 2.0412 2.0170 """ if """ $(is_typelabel(angle,oy7-ay2-oy6)) """ then """ angle_coeff oy7-ay2-oy6 167.1000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay2-oy6 bb 0.0000 2.0412 2.0128 """ """ angle_coeff oy7-ay2-oy6 ba 0.0000 0.0000 2.0412 2.0128 """ if """ $(is_typelabel(angle,oy6-ay2-oy7)) """ then """ angle_coeff oy6-ay2-oy7 167.1000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay2-oy7 bb 0.0000 2.0412 2.0128 """ """ angle_coeff oy6-ay2-oy7 ba 0.0000 0.0000 2.0412 2.0128 """ if """ $(is_typelabel(angle,oy7-ay2-oy5)) """ then """ angle_coeff oy7-ay2-oy5 98.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay2-oy5 bb 0.0000 2.0412 2.0433 """ """ angle_coeff oy7-ay2-oy5 ba 0.0000 0.0000 2.0412 2.0433 """ if """ $(is_typelabel(angle,oy5-ay2-oy7)) """ then """ angle_coeff oy5-ay2-oy7 98.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay2-oy7 bb 0.0000 2.0412 2.0433 """ """ angle_coeff oy5-ay2-oy7 ba 0.0000 0.0000 2.0412 2.0433 """ if """ $(is_typelabel(angle,oy7-ay2-oy4)) """ then """ angle_coeff oy7-ay2-oy4 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay2-oy4 bb 0.0000 2.0412 2.0212 """ """ angle_coeff oy7-ay2-oy4 ba 0.0000 0.0000 2.0412 2.0212 """ if """ $(is_typelabel(angle,oy4-ay2-oy7)) """ then """ angle_coeff oy4-ay2-oy7 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay2-oy7 bb 0.0000 2.0412 2.0212 """ """ angle_coeff oy4-ay2-oy7 ba 0.0000 0.0000 2.0412 2.0212 """ if """ $(is_typelabel(angle,oy9-ay2-oy6)) """ then """ angle_coeff oy9-ay2-oy6 77.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay2-oy6 bb 0.0000 2.0170 2.0128 """ """ angle_coeff oy9-ay2-oy6 ba 0.0000 0.0000 2.0170 2.0128 """ if """ $(is_typelabel(angle,oy6-ay2-oy9)) """ then """ angle_coeff oy6-ay2-oy9 77.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay2-oy9 bb 0.0000 2.0170 2.0128 """ """ angle_coeff oy6-ay2-oy9 ba 0.0000 0.0000 2.0170 2.0128 """ if """ $(is_typelabel(angle,oy9-ay2-oy5)) """ then """ angle_coeff oy9-ay2-oy5 167.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay2-oy5 bb 0.0000 2.0170 2.0433 """ """ angle_coeff oy9-ay2-oy5 ba 0.0000 0.0000 2.0170 2.0433 """ if """ $(is_typelabel(angle,oy5-ay2-oy9)) """ then """ angle_coeff oy5-ay2-oy9 167.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay2-oy9 bb 0.0000 2.0170 2.0433 """ """ angle_coeff oy5-ay2-oy9 ba 0.0000 0.0000 2.0170 2.0433 """ if """ $(is_typelabel(angle,oy9-ay2-oy4)) """ then """ angle_coeff oy9-ay2-oy4 95.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay2-oy4 bb 0.0000 2.0170 2.0212 """ """ angle_coeff oy9-ay2-oy4 ba 0.0000 0.0000 2.0170 2.0212 """ if """ $(is_typelabel(angle,oy4-ay2-oy9)) """ then """ angle_coeff oy4-ay2-oy9 95.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay2-oy9 bb 0.0000 2.0170 2.0212 """ """ angle_coeff oy4-ay2-oy9 ba 0.0000 0.0000 2.0170 2.0212 """ if """ $(is_typelabel(angle,oy5-ay2-oy6)) """ then """ angle_coeff oy5-ay2-oy6 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay2-oy6 bb 0.0000 2.0433 2.0128 """ """ angle_coeff oy5-ay2-oy6 ba 0.0000 0.0000 2.0433 2.0128 """ if """ $(is_typelabel(angle,oy6-ay2-oy5)) """ then """ angle_coeff oy6-ay2-oy5 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay2-oy5 bb 0.0000 2.0433 2.0128 """ """ angle_coeff oy6-ay2-oy5 ba 0.0000 0.0000 2.0433 2.0128 """ if """ $(is_typelabel(angle,oy4-ay2-oy6)) """ then """ angle_coeff oy4-ay2-oy6 94.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay2-oy6 bb 0.0000 2.0212 2.0128 """ """ angle_coeff oy4-ay2-oy6 ba 0.0000 0.0000 2.0212 2.0128 """ if """ $(is_typelabel(angle,oy6-ay2-oy4)) """ then """ angle_coeff oy6-ay2-oy4 94.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay2-oy4 bb 0.0000 2.0212 2.0128 """ """ angle_coeff oy6-ay2-oy4 ba 0.0000 0.0000 2.0212 2.0128 """ if """ $(is_typelabel(angle,oy5-ay2-oy4)) """ then """ angle_coeff oy5-ay2-oy4 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay2-oy4 bb 0.0000 2.0433 2.0212 """ """ angle_coeff oy5-ay2-oy4 ba 0.0000 0.0000 2.0433 2.0212 """ if """ $(is_typelabel(angle,oy4-ay2-oy5)) """ then """ angle_coeff oy4-ay2-oy5 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay2-oy5 bb 0.0000 2.0433 2.0212 """ """ angle_coeff oy4-ay2-oy5 ba 0.0000 0.0000 2.0433 2.0212 """ if """ $(is_typelabel(angle,oy7-sy1-oy1)) """ then """ angle_coeff oy7-sy1-oy1 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-sy1-oy1 bb 0.0000 1.7315 1.7262 """ """ angle_coeff oy7-sy1-oy1 ba 0.0000 0.0000 1.7315 1.7262 """ if """ $(is_typelabel(angle,oy1-sy1-oy7)) """ then """ angle_coeff oy1-sy1-oy7 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy1-oy7 bb 0.0000 1.7315 1.7262 """ """ angle_coeff oy1-sy1-oy7 ba 0.0000 0.0000 1.7315 1.7262 """ if """ $(is_typelabel(angle,oy7-sy1-oy2)) """ then """ angle_coeff oy7-sy1-oy2 112.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-sy1-oy2 bb 0.0000 1.7315 1.7167 """ """ angle_coeff oy7-sy1-oy2 ba 0.0000 0.0000 1.7315 1.7167 """ if """ $(is_typelabel(angle,oy2-sy1-oy7)) """ then """ angle_coeff oy2-sy1-oy7 112.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy1-oy7 bb 0.0000 1.7315 1.7167 """ """ angle_coeff oy2-sy1-oy7 ba 0.0000 0.0000 1.7315 1.7167 """ if """ $(is_typelabel(angle,oy1-sy1-oy2)) """ then """ angle_coeff oy1-sy1-oy2 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy1-oy2 bb 0.0000 1.7262 1.7167 """ """ angle_coeff oy1-sy1-oy2 ba 0.0000 0.0000 1.7262 1.7167 """ if """ $(is_typelabel(angle,oy2-sy1-oy1)) """ then """ angle_coeff oy2-sy1-oy1 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy1-oy1 bb 0.0000 1.7262 1.7167 """ """ angle_coeff oy2-sy1-oy1 ba 0.0000 0.0000 1.7262 1.7167 """ if """ $(is_typelabel(angle,oy8-sy2-oy1)) """ then """ angle_coeff oy8-sy2-oy1 110.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-sy2-oy1 bb 0.0000 1.7304 1.7283 """ """ angle_coeff oy8-sy2-oy1 ba 0.0000 0.0000 1.7304 1.7283 """ if """ $(is_typelabel(angle,oy1-sy2-oy8)) """ then """ angle_coeff oy1-sy2-oy8 110.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy2-oy8 bb 0.0000 1.7304 1.7283 """ """ angle_coeff oy1-sy2-oy8 ba 0.0000 0.0000 1.7304 1.7283 """ if """ $(is_typelabel(angle,oy8-sy2-oy3)) """ then """ angle_coeff oy8-sy2-oy3 110.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-sy2-oy3 bb 0.0000 1.7304 1.7230 """ """ angle_coeff oy8-sy2-oy3 ba 0.0000 0.0000 1.7304 1.7230 """ if """ $(is_typelabel(angle,oy3-sy2-oy8)) """ then """ angle_coeff oy3-sy2-oy8 110.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy2-oy8 bb 0.0000 1.7304 1.7230 """ """ angle_coeff oy3-sy2-oy8 ba 0.0000 0.0000 1.7304 1.7230 """ if """ $(is_typelabel(angle,oy1-sy2-oy3)) """ then """ angle_coeff oy1-sy2-oy3 107.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy2-oy3 bb 0.0000 1.7283 1.7230 """ """ angle_coeff oy1-sy2-oy3 ba 0.0000 0.0000 1.7283 1.7230 """ if """ $(is_typelabel(angle,oy3-sy2-oy1)) """ then """ angle_coeff oy3-sy2-oy1 107.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy2-oy1 bb 0.0000 1.7283 1.7230 """ """ angle_coeff oy3-sy2-oy1 ba 0.0000 0.0000 1.7283 1.7230 """ if """ $(is_typelabel(angle,oy7-sy1-oy3)) """ then """ angle_coeff oy7-sy1-oy3 110.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-sy1-oy3 bb 0.0000 1.7315 1.7430 """ """ angle_coeff oy7-sy1-oy3 ba 0.0000 0.0000 1.7315 1.7430 """ if """ $(is_typelabel(angle,oy3-sy1-oy7)) """ then """ angle_coeff oy3-sy1-oy7 110.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy1-oy7 bb 0.0000 1.7315 1.7430 """ """ angle_coeff oy3-sy1-oy7 ba 0.0000 0.0000 1.7315 1.7430 """ if """ $(is_typelabel(angle,oy2-sy1-oy3)) """ then """ angle_coeff oy2-sy1-oy3 106.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy1-oy3 bb 0.0000 1.7167 1.7430 """ """ angle_coeff oy2-sy1-oy3 ba 0.0000 0.0000 1.7167 1.7430 """ if """ $(is_typelabel(angle,oy3-sy1-oy2)) """ then """ angle_coeff oy3-sy1-oy2 106.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy1-oy2 bb 0.0000 1.7167 1.7430 """ """ angle_coeff oy3-sy1-oy2 ba 0.0000 0.0000 1.7167 1.7430 """ if """ $(is_typelabel(angle,oy8-sy2-oy2)) """ then """ angle_coeff oy8-sy2-oy2 112.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-sy2-oy2 bb 0.0000 1.7304 1.7230 """ """ angle_coeff oy8-sy2-oy2 ba 0.0000 0.0000 1.7304 1.7230 """ if """ $(is_typelabel(angle,oy2-sy2-oy8)) """ then """ angle_coeff oy2-sy2-oy8 112.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy2-oy8 bb 0.0000 1.7304 1.7230 """ """ angle_coeff oy2-sy2-oy8 ba 0.0000 0.0000 1.7304 1.7230 """ if """ $(is_typelabel(angle,oy1-sy2-oy2)) """ then """ angle_coeff oy1-sy2-oy2 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy2-oy2 bb 0.0000 1.7283 1.7230 """ """ angle_coeff oy1-sy2-oy2 ba 0.0000 0.0000 1.7283 1.7230 """ if """ $(is_typelabel(angle,oy2-sy2-oy1)) """ then """ angle_coeff oy2-sy2-oy1 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy2-oy1 bb 0.0000 1.7283 1.7230 """ """ angle_coeff oy2-sy2-oy1 ba 0.0000 0.0000 1.7283 1.7230 """ if """ $(is_typelabel(angle,oy2-sy2-oy3)) """ then """ angle_coeff oy2-sy2-oy3 109.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy2-oy3 bb 0.0000 1.7230 1.7230 """ """ angle_coeff oy2-sy2-oy3 ba 0.0000 0.0000 1.7230 1.7230 """ if """ $(is_typelabel(angle,oy3-sy2-oy2)) """ then """ angle_coeff oy3-sy2-oy2 109.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy2-oy2 bb 0.0000 1.7230 1.7230 """ """ angle_coeff oy3-sy2-oy2 ba 0.0000 0.0000 1.7230 1.7230 """ if """ $(is_typelabel(angle,ay1-oy7-sy1)) """ then """ angle_coeff ay1-oy7-sy1 123.7000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy7-sy1 bb 0.0000 2.0212 1.7315 """ """ angle_coeff ay1-oy7-sy1 ba 0.0000 0.0000 2.0212 1.7315 """ if """ $(is_typelabel(angle,sy1-oy7-ay1)) """ then """ angle_coeff sy1-oy7-ay1 123.7000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy7-ay1 bb 0.0000 2.0212 1.7315 """ """ angle_coeff sy1-oy7-ay1 ba 0.0000 0.0000 2.0212 1.7315 """ if """ $(is_typelabel(angle,ay1-oy8-ay2)) """ then """ angle_coeff ay1-oy8-ay2 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy8-ay2 bb 0.0000 2.0433 2.0234 """ """ angle_coeff ay1-oy8-ay2 ba 0.0000 0.0000 2.0433 2.0234 """ if """ $(is_typelabel(angle,ay2-oy8-ay1)) """ then """ angle_coeff ay2-oy8-ay1 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy8-ay1 bb 0.0000 2.0433 2.0234 """ """ angle_coeff ay2-oy8-ay1 ba 0.0000 0.0000 2.0433 2.0234 """ if """ $(is_typelabel(angle,ay1-oy8-sy2)) """ then """ angle_coeff ay1-oy8-sy2 127.2000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy8-sy2 bb 0.0000 2.0433 1.7304 """ """ angle_coeff ay1-oy8-sy2 ba 0.0000 0.0000 2.0433 1.7304 """ if """ $(is_typelabel(angle,sy2-oy8-ay1)) """ then """ angle_coeff sy2-oy8-ay1 127.2000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy8-ay1 bb 0.0000 2.0433 1.7304 """ """ angle_coeff sy2-oy8-ay1 ba 0.0000 0.0000 2.0433 1.7304 """ if """ $(is_typelabel(angle,ay2-oy8-sy2)) """ then """ angle_coeff ay2-oy8-sy2 123.8000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy8-sy2 bb 0.0000 2.0234 1.7304 """ """ angle_coeff ay2-oy8-sy2 ba 0.0000 0.0000 2.0234 1.7304 """ if """ $(is_typelabel(angle,sy2-oy8-ay2)) """ then """ angle_coeff sy2-oy8-ay2 123.8000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy8-ay2 bb 0.0000 2.0234 1.7304 """ """ angle_coeff sy2-oy8-ay2 ba 0.0000 0.0000 2.0234 1.7304 """ if """ $(is_typelabel(angle,sy1-oy1-sy2)) """ then """ angle_coeff sy1-oy1-sy2 128.8000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy1-sy2 bb 0.0000 1.7262 1.7283 """ """ angle_coeff sy1-oy1-sy2 ba 0.0000 0.0000 1.7262 1.7283 """ if """ $(is_typelabel(angle,sy2-oy1-sy1)) """ then """ angle_coeff sy2-oy1-sy1 128.8000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy1-sy1 bb 0.0000 1.7262 1.7283 """ """ angle_coeff sy2-oy1-sy1 ba 0.0000 0.0000 1.7262 1.7283 """ if """ $(is_typelabel(angle,sy1-oy2-sy2)) """ then """ angle_coeff sy1-oy2-sy2 139.9000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy2-sy2 bb 0.0000 1.7167 1.7230 """ """ angle_coeff sy1-oy2-sy2 ba 0.0000 0.0000 1.7167 1.7230 """ if """ $(is_typelabel(angle,sy2-oy2-sy1)) """ then """ angle_coeff sy2-oy2-sy1 139.9000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy2-sy1 bb 0.0000 1.7167 1.7230 """ """ angle_coeff sy2-oy2-sy1 ba 0.0000 0.0000 1.7167 1.7230 """ if """ $(is_typelabel(angle,sy1-oy3-sy2)) """ then """ angle_coeff sy1-oy3-sy2 128.2000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy3-sy2 bb 0.0000 1.7430 1.7230 """ """ angle_coeff sy1-oy3-sy2 ba 0.0000 0.0000 1.7430 1.7230 """ if """ $(is_typelabel(angle,sy2-oy3-sy1)) """ then """ angle_coeff sy2-oy3-sy1 128.2000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy3-sy1 bb 0.0000 1.7430 1.7230 """ """ angle_coeff sy2-oy3-sy1 ba 0.0000 0.0000 1.7430 1.7230 """ if """ $(is_typelabel(angle,ay1-oy7-ay2)) """ then """ angle_coeff ay1-oy7-ay2 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy7-ay2 bb 0.0000 2.0212 2.0412 """ """ angle_coeff ay1-oy7-ay2 ba 0.0000 0.0000 2.0212 2.0412 """ if """ $(is_typelabel(angle,ay2-oy7-ay1)) """ then """ angle_coeff ay2-oy7-ay1 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy7-ay1 bb 0.0000 2.0212 2.0412 """ """ angle_coeff ay2-oy7-ay1 ba 0.0000 0.0000 2.0212 2.0412 """ if """ $(is_typelabel(angle,ay2-oy7-sy1)) """ then """ angle_coeff ay2-oy7-sy1 127.5000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy7-sy1 bb 0.0000 2.0412 1.7315 """ """ angle_coeff ay2-oy7-sy1 ba 0.0000 0.0000 2.0412 1.7315 """ if """ $(is_typelabel(angle,sy1-oy7-ay2)) """ then """ angle_coeff sy1-oy7-ay2 127.5000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy7-ay2 bb 0.0000 2.0412 1.7315 """ """ angle_coeff sy1-oy7-ay2 ba 0.0000 0.0000 2.0412 1.7315 """ if """ $(is_typelabel(angle,ay2-oy9-hoy)) """ then """ angle_coeff ay2-oy9-hoy 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy9-hoy bb 0.0000 2.0170 0.9290 """ """ angle_coeff ay2-oy9-hoy ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,hoy-oy9-ay2)) """ then """ angle_coeff hoy-oy9-ay2 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hoy-oy9-ay2 bb 0.0000 2.0170 0.9290 """ """ angle_coeff hoy-oy9-ay2 ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,ay2-oy5-hok)) """ then """ angle_coeff ay2-oy5-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy5-hok bb 0.0000 2.0433 0.9290 """ """ angle_coeff ay2-oy5-hok ba 0.0000 0.0000 2.0433 0.9290 """ if """ $(is_typelabel(angle,hok-oy5-ay2)) """ then """ angle_coeff hok-oy5-ay2 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy5-ay2 bb 0.0000 2.0433 0.9290 """ """ angle_coeff hok-oy5-ay2 ba 0.0000 0.0000 2.0433 0.9290 """ if """ $(is_typelabel(angle,ay1-oy4-hok)) """ then """ angle_coeff ay1-oy4-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy4-hok bb 0.0000 2.0412 0.9290 """ """ angle_coeff ay1-oy4-hok ba 0.0000 0.0000 2.0412 0.9290 """ if """ $(is_typelabel(angle,hok-oy4-ay1)) """ then """ angle_coeff hok-oy4-ay1 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy4-ay1 bb 0.0000 2.0412 0.9290 """ """ angle_coeff hok-oy4-ay1 ba 0.0000 0.0000 2.0412 0.9290 """ if """ $(is_typelabel(angle,ay2-oy6-hok)) """ then """ angle_coeff ay2-oy6-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy6-hok bb 0.0000 2.0128 0.9290 """ """ angle_coeff ay2-oy6-hok ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,hok-oy6-ay2)) """ then """ angle_coeff hok-oy6-ay2 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy6-ay2 bb 0.0000 2.0128 0.9290 """ """ angle_coeff hok-oy6-ay2 ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,ay1-oy9-ay2)) """ then """ angle_coeff ay1-oy9-ay2 103.0000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy9-ay2 bb 0.0000 2.0128 2.0170 """ """ angle_coeff ay1-oy9-ay2 ba 0.0000 0.0000 2.0128 2.0170 """ if """ $(is_typelabel(angle,ay2-oy9-ay1)) """ then """ angle_coeff ay2-oy9-ay1 103.0000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy9-ay1 bb 0.0000 2.0128 2.0170 """ """ angle_coeff ay2-oy9-ay1 ba 0.0000 0.0000 2.0128 2.0170 """ if """ $(is_typelabel(angle,ay1-oy9-hoy)) """ then """ angle_coeff ay1-oy9-hoy 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy9-hoy bb 0.0000 2.0128 0.9290 """ """ angle_coeff ay1-oy9-hoy ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,hoy-oy9-ay1)) """ then """ angle_coeff hoy-oy9-ay1 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hoy-oy9-ay1 bb 0.0000 2.0128 0.9290 """ """ angle_coeff hoy-oy9-ay1 ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,ay1-oy5-ay2)) """ then """ angle_coeff ay1-oy5-ay2 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy5-ay2 bb 0.0000 2.0234 2.0433 """ """ angle_coeff ay1-oy5-ay2 ba 0.0000 0.0000 2.0234 2.0433 """ if """ $(is_typelabel(angle,ay2-oy5-ay1)) """ then """ angle_coeff ay2-oy5-ay1 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy5-ay1 bb 0.0000 2.0234 2.0433 """ """ angle_coeff ay2-oy5-ay1 ba 0.0000 0.0000 2.0234 2.0433 """ if """ $(is_typelabel(angle,ay1-oy5-hok)) """ then """ angle_coeff ay1-oy5-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy5-hok bb 0.0000 2.0234 0.9290 """ """ angle_coeff ay1-oy5-hok ba 0.0000 0.0000 2.0234 0.9290 """ if """ $(is_typelabel(angle,hok-oy5-ay1)) """ then """ angle_coeff hok-oy5-ay1 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy5-ay1 bb 0.0000 2.0234 0.9290 """ """ angle_coeff hok-oy5-ay1 ba 0.0000 0.0000 2.0234 0.9290 """ if """ $(is_typelabel(angle,ay1-oy4-ay2)) """ then """ angle_coeff ay1-oy4-ay2 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy4-ay2 bb 0.0000 2.0412 2.0212 """ """ angle_coeff ay1-oy4-ay2 ba 0.0000 0.0000 2.0412 2.0212 """ if """ $(is_typelabel(angle,ay2-oy4-ay1)) """ then """ angle_coeff ay2-oy4-ay1 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy4-ay1 bb 0.0000 2.0412 2.0212 """ """ angle_coeff ay2-oy4-ay1 ba 0.0000 0.0000 2.0412 2.0212 """ if """ $(is_typelabel(angle,ay2-oy4-hok)) """ then """ angle_coeff ay2-oy4-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy4-hok bb 0.0000 2.0212 0.9290 """ """ angle_coeff ay2-oy4-hok ba 0.0000 0.0000 2.0212 0.9290 """ if """ $(is_typelabel(angle,hok-oy4-ay2)) """ then """ angle_coeff hok-oy4-ay2 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy4-ay2 bb 0.0000 2.0212 0.9290 """ """ angle_coeff hok-oy4-ay2 ba 0.0000 0.0000 2.0212 0.9290 """ if """ $(is_typelabel(angle,ay1-oy6-ay2)) """ then """ angle_coeff ay1-oy6-ay2 103.0000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy6-ay2 bb 0.0000 2.0170 2.0128 """ """ angle_coeff ay1-oy6-ay2 ba 0.0000 0.0000 2.0170 2.0128 """ if """ $(is_typelabel(angle,ay2-oy6-ay1)) """ then """ angle_coeff ay2-oy6-ay1 103.0000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy6-ay1 bb 0.0000 2.0170 2.0128 """ """ angle_coeff ay2-oy6-ay1 ba 0.0000 0.0000 2.0170 2.0128 """ if """ $(is_typelabel(angle,ay1-oy6-hok)) """ then """ angle_coeff ay1-oy6-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy6-hok bb 0.0000 2.0170 0.9290 """ """ angle_coeff ay1-oy6-hok ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,hok-oy6-ay1)) """ then """ angle_coeff hok-oy6-ay1 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy6-ay1 bb 0.0000 2.0170 0.9290 """ """ angle_coeff hok-oy6-ay1 ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,oy1-sy1-oc24)) """ then """ angle_coeff oy1-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy1-oc24 bb 0.0000 1.7262 1.6800 """ """ angle_coeff oy1-sy1-oc24 ba 0.0000 0.0000 1.7262 1.6800 """ if """ $(is_typelabel(angle,oc24-sy1-oy1)) """ then """ angle_coeff oc24-sy1-oy1 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oy1 bb 0.0000 1.7262 1.6800 """ """ angle_coeff oc24-sy1-oy1 ba 0.0000 0.0000 1.7262 1.6800 """ if """ $(is_typelabel(angle,oy1-sy1-oy3)) """ then """ angle_coeff oy1-sy1-oy3 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy1-oy3 bb 0.0000 1.7262 1.7430 """ """ angle_coeff oy1-sy1-oy3 ba 0.0000 0.0000 1.7262 1.7430 """ if """ $(is_typelabel(angle,oy3-sy1-oy1)) """ then """ angle_coeff oy3-sy1-oy1 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy1-oy1 bb 0.0000 1.7262 1.7430 """ """ angle_coeff oy3-sy1-oy1 ba 0.0000 0.0000 1.7262 1.7430 """ if """ $(is_typelabel(angle,oy7-sy1-oc24)) """ then """ angle_coeff oy7-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy7-sy1-oc24 bb 0.0000 1.7315 1.6800 """ """ angle_coeff oy7-sy1-oc24 ba 0.0000 0.0000 1.7315 1.6800 """ if """ $(is_typelabel(angle,oc24-sy1-oy7)) """ then """ angle_coeff oc24-sy1-oy7 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oy7 bb 0.0000 1.7315 1.6800 """ """ angle_coeff oc24-sy1-oy7 ba 0.0000 0.0000 1.7315 1.6800 """ if """ $(is_typelabel(angle,oy3-sy1-oc24)) """ then """ angle_coeff oy3-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy1-oc24 bb 0.0000 1.7430 1.6800 """ """ angle_coeff oy3-sy1-oc24 ba 0.0000 0.0000 1.7430 1.6800 """ if """ $(is_typelabel(angle,oc24-sy1-oy3)) """ then """ angle_coeff oc24-sy1-oy3 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oy3 bb 0.0000 1.7430 1.6800 """ """ angle_coeff oc24-sy1-oy3 ba 0.0000 0.0000 1.7430 1.6800 """ if """ $(is_typelabel(angle,oy8-sy2-oc24)) """ then """ angle_coeff oy8-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy8-sy2-oc24 bb 0.0000 1.7304 1.6800 """ """ angle_coeff oy8-sy2-oc24 ba 0.0000 0.0000 1.7304 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oy8)) """ then """ angle_coeff oc24-sy2-oy8 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oy8 bb 0.0000 1.7304 1.6800 """ """ angle_coeff oc24-sy2-oy8 ba 0.0000 0.0000 1.7304 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oc24)) """ then """ angle_coeff oc24-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oc24 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc24-sy2-oc24 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oy2-sy2-oc24)) """ then """ angle_coeff oy2-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy2-oc24 bb 0.0000 1.7230 1.6800 """ """ angle_coeff oy2-sy2-oc24 ba 0.0000 0.0000 1.7230 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oy2)) """ then """ angle_coeff oc24-sy2-oy2 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oy2 bb 0.0000 1.7230 1.6800 """ """ angle_coeff oc24-sy2-oy2 ba 0.0000 0.0000 1.7230 1.6800 """ if """ $(is_typelabel(angle,sy2-oc24-hoy)) """ then """ angle_coeff sy2-oc24-hoy 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff sy2-oc24-hoy bb 0.0000 1.6800 0.9450 """ """ angle_coeff sy2-oc24-hoy ba 0.0000 0.0000 1.6800 0.9450 """ if """ $(is_typelabel(angle,hoy-oc24-sy2)) """ then """ angle_coeff hoy-oc24-sy2 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc24-sy2 bb 0.0000 1.6800 0.9450 """ """ angle_coeff hoy-oc24-sy2 ba 0.0000 0.0000 1.6800 0.9450 """ if """ $(is_typelabel(angle,sy1-oc24-hoy)) """ then """ angle_coeff sy1-oc24-hoy 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff sy1-oc24-hoy bb 0.0000 1.6800 0.9450 """ """ angle_coeff sy1-oc24-hoy ba 0.0000 0.0000 1.6800 0.9450 """ if """ $(is_typelabel(angle,hoy-oc24-sy1)) """ then """ angle_coeff hoy-oc24-sy1 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc24-sy1 bb 0.0000 1.6800 0.9450 """ """ angle_coeff hoy-oc24-sy1 ba 0.0000 0.0000 1.6800 0.9450 """ if """ $(is_typelabel(angle,oy2-sy1-oy4)) """ then """ angle_coeff oy2-sy1-oy4 112.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy1-oy4 bb 0.0000 1.7167 1.7315 """ """ angle_coeff oy2-sy1-oy4 ba 0.0000 0.0000 1.7167 1.7315 """ if """ $(is_typelabel(angle,oy4-sy1-oy2)) """ then """ angle_coeff oy4-sy1-oy2 112.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-sy1-oy2 bb 0.0000 1.7167 1.7315 """ """ angle_coeff oy4-sy1-oy2 ba 0.0000 0.0000 1.7167 1.7315 """ if """ $(is_typelabel(angle,oy3-sy1-oy4)) """ then """ angle_coeff oy3-sy1-oy4 110.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy1-oy4 bb 0.0000 1.7430 1.7315 """ """ angle_coeff oy3-sy1-oy4 ba 0.0000 0.0000 1.7430 1.7315 """ if """ $(is_typelabel(angle,oy4-sy1-oy3)) """ then """ angle_coeff oy4-sy1-oy3 110.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-sy1-oy3 bb 0.0000 1.7430 1.7315 """ """ angle_coeff oy4-sy1-oy3 ba 0.0000 0.0000 1.7430 1.7315 """ if """ $(is_typelabel(angle,oy4-sy1-oc24)) """ then """ angle_coeff oy4-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy4-sy1-oc24 bb 0.0000 1.7315 1.6800 """ """ angle_coeff oy4-sy1-oc24 ba 0.0000 0.0000 1.7315 1.6800 """ if """ $(is_typelabel(angle,oc24-sy1-oy4)) """ then """ angle_coeff oc24-sy1-oy4 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oy4 bb 0.0000 1.7315 1.6800 """ """ angle_coeff oc24-sy1-oy4 ba 0.0000 0.0000 1.7315 1.6800 """ if """ $(is_typelabel(angle,oy2-sy1-oc24)) """ then """ angle_coeff oy2-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy1-oc24 bb 0.0000 1.7167 1.6800 """ """ angle_coeff oy2-sy1-oc24 ba 0.0000 0.0000 1.7167 1.6800 """ if """ $(is_typelabel(angle,oc24-sy1-oy2)) """ then """ angle_coeff oc24-sy1-oy2 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oy2 bb 0.0000 1.7167 1.6800 """ """ angle_coeff oc24-sy1-oy2 ba 0.0000 0.0000 1.7167 1.6800 """ if """ $(is_typelabel(angle,oy1-sy2-oy5)) """ then """ angle_coeff oy1-sy2-oy5 110.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy2-oy5 bb 0.0000 1.7283 1.7304 """ """ angle_coeff oy1-sy2-oy5 ba 0.0000 0.0000 1.7283 1.7304 """ if """ $(is_typelabel(angle,oy5-sy2-oy1)) """ then """ angle_coeff oy5-sy2-oy1 110.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-sy2-oy1 bb 0.0000 1.7283 1.7304 """ """ angle_coeff oy5-sy2-oy1 ba 0.0000 0.0000 1.7283 1.7304 """ if """ $(is_typelabel(angle,oy3-sy2-oy5)) """ then """ angle_coeff oy3-sy2-oy5 110.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy2-oy5 bb 0.0000 1.7230 1.7304 """ """ angle_coeff oy3-sy2-oy5 ba 0.0000 0.0000 1.7230 1.7304 """ if """ $(is_typelabel(angle,oy5-sy2-oy3)) """ then """ angle_coeff oy5-sy2-oy3 110.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-sy2-oy3 bb 0.0000 1.7230 1.7304 """ """ angle_coeff oy5-sy2-oy3 ba 0.0000 0.0000 1.7230 1.7304 """ if """ $(is_typelabel(angle,oy2-sy2-oy5)) """ then """ angle_coeff oy2-sy2-oy5 112.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy2-oy5 bb 0.0000 1.7230 1.7304 """ """ angle_coeff oy2-sy2-oy5 ba 0.0000 0.0000 1.7230 1.7304 """ if """ $(is_typelabel(angle,oy5-sy2-oy2)) """ then """ angle_coeff oy5-sy2-oy2 112.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-sy2-oy2 bb 0.0000 1.7230 1.7304 """ """ angle_coeff oy5-sy2-oy2 ba 0.0000 0.0000 1.7230 1.7304 """ if """ $(is_typelabel(angle,ay1-oy4-sy1)) """ then """ angle_coeff ay1-oy4-sy1 127.5000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy4-sy1 bb 0.0000 2.0412 1.7315 """ """ angle_coeff ay1-oy4-sy1 ba 0.0000 0.0000 2.0412 1.7315 """ if """ $(is_typelabel(angle,sy1-oy4-ay1)) """ then """ angle_coeff sy1-oy4-ay1 127.5000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy4-ay1 bb 0.0000 2.0412 1.7315 """ """ angle_coeff sy1-oy4-ay1 ba 0.0000 0.0000 2.0412 1.7315 """ if """ $(is_typelabel(angle,ay2-oy5-sy2)) """ then """ angle_coeff ay2-oy5-sy2 127.2000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy5-sy2 bb 0.0000 2.0433 1.7304 """ """ angle_coeff ay2-oy5-sy2 ba 0.0000 0.0000 2.0433 1.7304 """ if """ $(is_typelabel(angle,sy2-oy5-ay2)) """ then """ angle_coeff sy2-oy5-ay2 127.2000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy5-ay2 bb 0.0000 2.0433 1.7304 """ """ angle_coeff sy2-oy5-ay2 ba 0.0000 0.0000 2.0433 1.7304 """ if """ $(is_typelabel(angle,ay1-oy5-sy2)) """ then """ angle_coeff ay1-oy5-sy2 123.8000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy5-sy2 bb 0.0000 2.0234 1.7304 """ """ angle_coeff ay1-oy5-sy2 ba 0.0000 0.0000 2.0234 1.7304 """ if """ $(is_typelabel(angle,sy2-oy5-ay1)) """ then """ angle_coeff sy2-oy5-ay1 123.8000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy5-ay1 bb 0.0000 2.0234 1.7304 """ """ angle_coeff sy2-oy5-ay1 ba 0.0000 0.0000 2.0234 1.7304 """ if """ $(is_typelabel(angle,ay1-oy6-hoy)) """ then """ angle_coeff ay1-oy6-hoy 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy6-hoy bb 0.0000 2.0170 0.9290 """ """ angle_coeff ay1-oy6-hoy ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,hoy-oy6-ay1)) """ then """ angle_coeff hoy-oy6-ay1 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hoy-oy6-ay1 bb 0.0000 2.0170 0.9290 """ """ angle_coeff hoy-oy6-ay1 ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,ay2-oy6-hoy)) """ then """ angle_coeff ay2-oy6-hoy 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy6-hoy bb 0.0000 2.0128 0.9290 """ """ angle_coeff ay2-oy6-hoy ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,hoy-oy6-ay2)) """ then """ angle_coeff hoy-oy6-ay2 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hoy-oy6-ay2 bb 0.0000 2.0128 0.9290 """ """ angle_coeff hoy-oy6-ay2 ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,oy1-sy1-oy4)) """ then """ angle_coeff oy1-sy1-oy4 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy1-oy4 bb 0.0000 1.7262 1.7315 """ """ angle_coeff oy1-sy1-oy4 ba 0.0000 0.0000 1.7262 1.7315 """ if """ $(is_typelabel(angle,oy4-sy1-oy1)) """ then """ angle_coeff oy4-sy1-oy1 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-sy1-oy1 bb 0.0000 1.7262 1.7315 """ """ angle_coeff oy4-sy1-oy1 ba 0.0000 0.0000 1.7262 1.7315 """ if """ $(is_typelabel(angle,oy5-sy2-oc24)) """ then """ angle_coeff oy5-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy5-sy2-oc24 bb 0.0000 1.7304 1.6800 """ """ angle_coeff oy5-sy2-oc24 ba 0.0000 0.0000 1.7304 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oy5)) """ then """ angle_coeff oc24-sy2-oy5 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oy5 bb 0.0000 1.7304 1.6800 """ """ angle_coeff oc24-sy2-oy5 ba 0.0000 0.0000 1.7304 1.6800 """ if """ $(is_typelabel(angle,oy1-sy2-oc24)) """ then """ angle_coeff oy1-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy2-oc24 bb 0.0000 1.7283 1.6800 """ """ angle_coeff oy1-sy2-oc24 ba 0.0000 0.0000 1.7283 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oy1)) """ then """ angle_coeff oc24-sy2-oy1 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oy1 bb 0.0000 1.7283 1.6800 """ """ angle_coeff oc24-sy2-oy1 ba 0.0000 0.0000 1.7283 1.6800 """ if """ $(is_typelabel(angle,oy3-sy2-oc24)) """ then """ angle_coeff oy3-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy2-oc24 bb 0.0000 1.7230 1.6800 """ """ angle_coeff oy3-sy2-oc24 ba 0.0000 0.0000 1.7230 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oy3)) """ then """ angle_coeff oc24-sy2-oy3 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oy3 bb 0.0000 1.7230 1.6800 """ """ angle_coeff oc24-sy2-oy3 ba 0.0000 0.0000 1.7230 1.6800 """ if """ $(is_typelabel(angle,ay2-oy4-sy1)) """ then """ angle_coeff ay2-oy4-sy1 123.7000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy4-sy1 bb 0.0000 2.0212 1.7315 """ """ angle_coeff ay2-oy4-sy1 ba 0.0000 0.0000 2.0212 1.7315 """ if """ $(is_typelabel(angle,sy1-oy4-ay2)) """ then """ angle_coeff sy1-oy4-ay2 123.7000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy4-ay2 bb 0.0000 2.0212 1.7315 """ """ angle_coeff sy1-oy4-ay2 ba 0.0000 0.0000 2.0212 1.7315 """ if """ $(is_typelabel(angle,oc24-sy1-oc24)) """ then """ angle_coeff oc24-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oc24 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc24-sy1-oc24 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oap1-pap-oap1)) """ then """ angle_coeff oap1-pap-oap1 109.4700 125.0000 0.0000 0.0000 """ """ angle_coeff oap1-pap-oap1 bb 0.0000 1.5700 1.5700 """ """ angle_coeff oap1-pap-oap1 ba 0.0000 0.0000 1.5700 1.5700 """ if """ $(is_typelabel(angle,pap-oap1-hop)) """ then """ angle_coeff pap-oap1-hop 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff pap-oap1-hop bb 0.0000 1.5700 0.9400 """ """ angle_coeff pap-oap1-hop ba 0.0000 0.0000 1.5700 0.9400 """ if """ $(is_typelabel(angle,hop-oap1-pap)) """ then """ angle_coeff hop-oap1-pap 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hop-oap1-pap bb 0.0000 1.5700 0.9400 """ """ angle_coeff hop-oap1-pap ba 0.0000 0.0000 1.5700 0.9400 """ if """ $(is_typelabel(angle,oc15-s_m-oc15)) """ then """ angle_coeff oc15-s_m-oc15 109.4700 135.0000 0.0000 0.0000 """ """ angle_coeff oc15-s_m-oc15 bb 0.0000 1.5000 1.5000 """ """ angle_coeff oc15-s_m-oc15 ba 0.0000 0.0000 1.5000 1.5000 """ if """ $(is_typelabel(angle,h*-o*-h*)) """ then """ angle_coeff h*-o*-h* 103.7000 49.8400 -11.6000 -8.0000 """ """ angle_coeff h*-o*-h* bb -9.5000 0.9700 0.9700 """ """ angle_coeff h*-o*-h* ba 22.3500 22.3500 0.9700 0.9700 """ if """ $(is_typelabel(angle,oc12-sc2-oc12)) """ then """ angle_coeff oc12-sc2-oc12 100.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oc12-sc2-oc12 bb 0.0000 1.6900 1.6900 """ """ angle_coeff oc12-sc2-oc12 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,oc12-sc2-oc13)) """ then """ angle_coeff oc12-sc2-oc13 111.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oc12-sc2-oc13 bb 0.0000 1.6900 1.6200 """ """ angle_coeff oc12-sc2-oc13 ba 0.0000 0.0000 1.6900 1.6200 """ if """ $(is_typelabel(angle,oc13-sc2-oc12)) """ then """ angle_coeff oc13-sc2-oc12 111.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oc13-sc2-oc12 bb 0.0000 1.6900 1.6200 """ """ angle_coeff oc13-sc2-oc12 ba 0.0000 0.0000 1.6900 1.6200 """ if """ $(is_typelabel(angle,oc13-sc2-oc13)) """ then """ angle_coeff oc13-sc2-oc13 112.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oc13-sc2-oc13 bb 0.0000 1.6200 1.6200 """ """ angle_coeff oc13-sc2-oc13 ba 0.0000 0.0000 1.6200 1.6200 """ if """ $(is_typelabel(angle,oc12-sc3-oc14)) """ then """ angle_coeff oc12-sc3-oc14 111.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc12-sc3-oc14 bb 0.0000 1.6900 1.6880 """ """ angle_coeff oc12-sc3-oc14 ba 0.0000 0.0000 1.6900 1.6880 """ if """ $(is_typelabel(angle,oc14-sc3-oc12)) """ then """ angle_coeff oc14-sc3-oc12 111.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc14-sc3-oc12 bb 0.0000 1.6900 1.6880 """ """ angle_coeff oc14-sc3-oc12 ba 0.0000 0.0000 1.6900 1.6880 """ if """ $(is_typelabel(angle,oc12-sc3-oc22)) """ then """ angle_coeff oc12-sc3-oc22 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc12-sc3-oc22 bb 0.0000 1.6900 1.6300 """ """ angle_coeff oc12-sc3-oc22 ba 0.0000 0.0000 1.6900 1.6300 """ if """ $(is_typelabel(angle,oc22-sc3-oc12)) """ then """ angle_coeff oc22-sc3-oc12 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc22-sc3-oc12 bb 0.0000 1.6900 1.6300 """ """ angle_coeff oc22-sc3-oc12 ba 0.0000 0.0000 1.6900 1.6300 """ if """ $(is_typelabel(angle,oc14-sc3-oc22)) """ then """ angle_coeff oc14-sc3-oc22 111.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc14-sc3-oc22 bb 0.0000 1.6880 1.6300 """ """ angle_coeff oc14-sc3-oc22 ba 0.0000 0.0000 1.6880 1.6300 """ if """ $(is_typelabel(angle,oc22-sc3-oc14)) """ then """ angle_coeff oc22-sc3-oc14 111.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc22-sc3-oc14 bb 0.0000 1.6880 1.6300 """ """ angle_coeff oc22-sc3-oc14 ba 0.0000 0.0000 1.6880 1.6300 """ if """ $(is_typelabel(angle,sc2-oc12-sc3)) """ then """ angle_coeff sc2-oc12-sc3 139.0000 170.0000 0.0000 0.0000 """ """ angle_coeff sc2-oc12-sc3 bb 0.0000 1.6900 1.6900 """ """ angle_coeff sc2-oc12-sc3 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,sc3-oc12-sc2)) """ then """ angle_coeff sc3-oc12-sc2 139.0000 170.0000 0.0000 0.0000 """ """ angle_coeff sc3-oc12-sc2 bb 0.0000 1.6900 1.6900 """ """ angle_coeff sc3-oc12-sc2 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,sc2-oc12-sc2)) """ then """ angle_coeff sc2-oc12-sc2 144.0000 170.0000 0.0000 0.0000 """ """ angle_coeff sc2-oc12-sc2 bb 0.0000 1.6900 1.6900 """ """ angle_coeff sc2-oc12-sc2 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,hoy-oc14-sc3)) """ then """ angle_coeff hoy-oc14-sc3 125.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc14-sc3 bb 0.0000 0.9450 1.6880 """ """ angle_coeff hoy-oc14-sc3 ba 0.0000 0.0000 0.9450 1.6880 """ if """ $(is_typelabel(angle,sc3-oc14-hoy)) """ then """ angle_coeff sc3-oc14-hoy 125.0000 50.0000 0.0000 0.0000 """ """ angle_coeff sc3-oc14-hoy bb 0.0000 0.9450 1.6880 """ """ angle_coeff sc3-oc14-hoy ba 0.0000 0.0000 0.9450 1.6880 """ if """ $(is_typelabel(angle,oc18-ac3-oc16)) """ then """ angle_coeff oc18-ac3-oc16 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc18-ac3-oc16 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc18-ac3-oc16 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc16-ac3-oc18)) """ then """ angle_coeff oc16-ac3-oc18 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc16-ac3-oc18 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc16-ac3-oc18 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc21-ac3-oc18)) """ then """ angle_coeff oc21-ac3-oc18 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc21-ac3-oc18 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc21-ac3-oc18 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc18-ac3-oc21)) """ then """ angle_coeff oc18-ac3-oc21 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc18-ac3-oc21 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc18-ac3-oc21 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc18-ac3-oc19)) """ then """ angle_coeff oc18-ac3-oc19 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc18-ac3-oc19 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc18-ac3-oc19 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc19-ac3-oc18)) """ then """ angle_coeff oc19-ac3-oc18 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc19-ac3-oc18 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc19-ac3-oc18 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc18-ac3-oc17)) """ then """ angle_coeff oc18-ac3-oc17 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc18-ac3-oc17 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc18-ac3-oc17 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc17-ac3-oc18)) """ then """ angle_coeff oc17-ac3-oc18 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc17-ac3-oc18 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc17-ac3-oc18 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc18-ac3-oc20)) """ then """ angle_coeff oc18-ac3-oc20 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc18-ac3-oc20 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc18-ac3-oc20 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc20-ac3-oc18)) """ then """ angle_coeff oc20-ac3-oc18 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc20-ac3-oc18 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc20-ac3-oc18 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc21-ac3-oc16)) """ then """ angle_coeff oc21-ac3-oc16 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc21-ac3-oc16 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc21-ac3-oc16 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc16-ac3-oc21)) """ then """ angle_coeff oc16-ac3-oc21 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc16-ac3-oc21 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc16-ac3-oc21 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc16-ac3-oc19)) """ then """ angle_coeff oc16-ac3-oc19 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc16-ac3-oc19 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc16-ac3-oc19 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc19-ac3-oc16)) """ then """ angle_coeff oc19-ac3-oc16 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc19-ac3-oc16 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc19-ac3-oc16 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc16-ac3-oc17)) """ then """ angle_coeff oc16-ac3-oc17 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc16-ac3-oc17 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc16-ac3-oc17 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc17-ac3-oc16)) """ then """ angle_coeff oc17-ac3-oc16 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc17-ac3-oc16 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc17-ac3-oc16 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc16-ac3-oc20)) """ then """ angle_coeff oc16-ac3-oc20 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc16-ac3-oc20 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc16-ac3-oc20 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc20-ac3-oc16)) """ then """ angle_coeff oc20-ac3-oc16 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc20-ac3-oc16 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc20-ac3-oc16 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc21-ac3-oc19)) """ then """ angle_coeff oc21-ac3-oc19 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc21-ac3-oc19 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc21-ac3-oc19 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc19-ac3-oc21)) """ then """ angle_coeff oc19-ac3-oc21 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc19-ac3-oc21 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc19-ac3-oc21 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc21-ac3-oc17)) """ then """ angle_coeff oc21-ac3-oc17 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc21-ac3-oc17 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc21-ac3-oc17 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc17-ac3-oc21)) """ then """ angle_coeff oc17-ac3-oc21 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc17-ac3-oc21 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc17-ac3-oc21 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc21-ac3-oc20)) """ then """ angle_coeff oc21-ac3-oc20 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc21-ac3-oc20 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc21-ac3-oc20 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc20-ac3-oc21)) """ then """ angle_coeff oc20-ac3-oc21 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc20-ac3-oc21 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc20-ac3-oc21 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc19-ac3-oc17)) """ then """ angle_coeff oc19-ac3-oc17 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc19-ac3-oc17 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc19-ac3-oc17 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc17-ac3-oc19)) """ then """ angle_coeff oc17-ac3-oc19 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc17-ac3-oc19 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc17-ac3-oc19 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc20-ac3-oc19)) """ then """ angle_coeff oc20-ac3-oc19 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc20-ac3-oc19 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc20-ac3-oc19 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc19-ac3-oc20)) """ then """ angle_coeff oc19-ac3-oc20 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc19-ac3-oc20 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc19-ac3-oc20 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc20-ac3-oc17)) """ then """ angle_coeff oc20-ac3-oc17 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc20-ac3-oc17 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc20-ac3-oc17 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc17-ac3-oc20)) """ then """ angle_coeff oc17-ac3-oc20 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc17-ac3-oc20 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc17-ac3-oc20 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,hoy-oc21-ac3)) """ then """ angle_coeff hoy-oc21-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc21-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc21-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc21-hoy)) """ then """ angle_coeff ac3-oc21-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc21-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc21-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,hoy-oc18-ac3)) """ then """ angle_coeff hoy-oc18-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc18-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc18-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc18-hoy)) """ then """ angle_coeff ac3-oc18-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc18-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc18-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,oc12-sc3-oc12)) """ then """ angle_coeff oc12-sc3-oc12 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc12-sc3-oc12 bb 0.0000 1.6900 1.6900 """ """ angle_coeff oc12-sc3-oc12 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,hoy-oc16-ac3)) """ then """ angle_coeff hoy-oc16-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc16-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc16-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc16-hoy)) """ then """ angle_coeff ac3-oc16-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc16-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc16-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,hoy-oc20-ac3)) """ then """ angle_coeff hoy-oc20-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc20-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc20-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc20-hoy)) """ then """ angle_coeff ac3-oc20-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc20-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc20-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,hoy-oc19-ac3)) """ then """ angle_coeff hoy-oc19-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc19-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc19-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc19-hoy)) """ then """ angle_coeff ac3-oc19-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc19-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc19-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,hoy-oc17-ac3)) """ then """ angle_coeff hoy-oc17-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc17-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc17-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc17-hoy)) """ then """ angle_coeff ac3-oc17-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc17-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc17-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,oc11-s'-oc11)) """ then """ angle_coeff oc11-s'-oc11 109.5000 135.0000 0.0000 0.0000 """ """ angle_coeff oc11-s'-oc11 bb 0.0000 1.5000 1.5000 """ """ angle_coeff oc11-s'-oc11 ba 0.0000 0.0000 1.5000 1.5000 """ if """ $(is_typelabel(angle,sc3-oc12-sc3)) """ then """ angle_coeff sc3-oc12-sc3 174.5000 170.0000 0.0000 0.0000 """ """ angle_coeff sc3-oc12-sc3 bb 0.0000 1.6900 1.6900 """ """ angle_coeff sc3-oc12-sc3 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,oc10-ac2-oc7)) """ then """ angle_coeff oc10-ac2-oc7 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc10)) """ then """ angle_coeff oc7-ac2-oc10 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc10-ac2-oc9)) """ then """ angle_coeff oc10-ac2-oc9 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc10)) """ then """ angle_coeff oc9-ac2-oc10 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc10-ac2-oc6)) """ then """ angle_coeff oc10-ac2-oc6 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc10)) """ then """ angle_coeff oc6-ac2-oc10 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc10-ac2-oc8)) """ then """ angle_coeff oc10-ac2-oc8 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc10)) """ then """ angle_coeff oc8-ac2-oc10 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc10-ac2-oc5)) """ then """ angle_coeff oc10-ac2-oc5 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc10)) """ then """ angle_coeff oc5-ac2-oc10 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc9)) """ then """ angle_coeff oc7-ac2-oc9 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc7)) """ then """ angle_coeff oc9-ac2-oc7 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc6)) """ then """ angle_coeff oc7-ac2-oc6 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc7)) """ then """ angle_coeff oc6-ac2-oc7 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc8)) """ then """ angle_coeff oc7-ac2-oc8 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc7)) """ then """ angle_coeff oc8-ac2-oc7 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc5)) """ then """ angle_coeff oc7-ac2-oc5 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc7)) """ then """ angle_coeff oc5-ac2-oc7 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc6)) """ then """ angle_coeff oc9-ac2-oc6 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc9)) """ then """ angle_coeff oc6-ac2-oc9 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc8)) """ then """ angle_coeff oc9-ac2-oc8 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc9)) """ then """ angle_coeff oc8-ac2-oc9 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc5)) """ then """ angle_coeff oc9-ac2-oc5 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc9)) """ then """ angle_coeff oc5-ac2-oc9 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc8)) """ then """ angle_coeff oc6-ac2-oc8 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc6)) """ then """ angle_coeff oc8-ac2-oc6 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc5)) """ then """ angle_coeff oc6-ac2-oc5 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc6)) """ then """ angle_coeff oc5-ac2-oc6 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc5)) """ then """ angle_coeff oc8-ac2-oc5 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc8)) """ then """ angle_coeff oc5-ac2-oc8 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,ac2-oc10-hoc)) """ then """ angle_coeff ac2-oc10-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc10-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc10-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc10-ac2)) """ then """ angle_coeff hoc-oc10-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc10-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc10-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,ac2-oc7-hoc)) """ then """ angle_coeff ac2-oc7-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc7-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc7-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc7-ac2)) """ then """ angle_coeff hoc-oc7-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc7-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc7-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,ac2-oc9-hoc)) """ then """ angle_coeff ac2-oc9-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc9-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc9-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc9-ac2)) """ then """ angle_coeff hoc-oc9-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc9-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc9-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,ac2-oc6-hoc)) """ then """ angle_coeff ac2-oc6-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc6-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc6-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc6-ac2)) """ then """ angle_coeff hoc-oc6-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc6-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc6-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoy-oc24-sc4)) """ then """ angle_coeff hoy-oc24-sc4 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc24-sc4 bb 0.0000 0.9450 1.6800 """ """ angle_coeff hoy-oc24-sc4 ba 0.0000 0.0000 0.9450 1.6800 """ if """ $(is_typelabel(angle,sc4-oc24-hoy)) """ then """ angle_coeff sc4-oc24-hoy 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff sc4-oc24-hoy bb 0.0000 0.9450 1.6800 """ """ angle_coeff sc4-oc24-hoy ba 0.0000 0.0000 0.9450 1.6800 """ if """ $(is_typelabel(angle,oc24-sc4-oc24)) """ then """ angle_coeff oc24-sc4-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sc4-oc24 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc24-sc4-oc24 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oc24-sc4-oc23)) """ then """ angle_coeff oc24-sc4-oc23 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sc4-oc23 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc24-sc4-oc23 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oc23-sc4-oc24)) """ then """ angle_coeff oc23-sc4-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc23-sc4-oc24 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc23-sc4-oc24 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,ac2-oc8-hoc)) """ then """ angle_coeff ac2-oc8-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc8-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc8-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc8-ac2)) """ then """ angle_coeff hoc-oc8-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc8-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc8-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,ac2-oc5-hoc)) """ then """ angle_coeff ac2-oc5-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc5-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc5-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc5-ac2)) """ then """ angle_coeff hoc-oc5-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc5-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc5-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,oc1-sc1-oc1)) """ then """ angle_coeff oc1-sc1-oc1 109.5000 160.0000 0.0000 0.0000 """ """ angle_coeff oc1-sc1-oc1 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc1-sc1-oc1 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,sc4-oc23-sc4)) """ then """ angle_coeff sc4-oc23-sc4 149.0000 100.0000 0.0000 0.0000 """ """ angle_coeff sc4-oc23-sc4 bb 0.0000 1.6800 1.6800 """ """ angle_coeff sc4-oc23-sc4 ba 0.0000 0.0000 1.6800 1.6800 """ angle_coeff sc4-oc23-sc4 149.0000 100.0000 0.0000 0.0000 angle_coeff sc4-oc23-sc4 bb 0.0000 1.6800 1.6800 angle_coeff sc4-oc23-sc4 ba 0.0000 0.0000 1.6800 1.6800 if """ $(is_typelabel(angle,oc23-sc4-oc23)) """ then """ angle_coeff oc23-sc4-oc23 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc23-sc4-oc23 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc23-sc4-oc23 ba 0.0000 0.0000 1.6800 1.6800 """ angle_coeff oc23-sc4-oc23 109.5000 100.0000 0.0000 0.0000 angle_coeff oc23-sc4-oc23 bb 0.0000 1.6800 1.6800 angle_coeff oc23-sc4-oc23 ba 0.0000 0.0000 1.6800 1.6800 if """ $(is_typelabel(angle,oe1-ce1-he1)) """ then """ angle_coeff oe1-ce1-he1 108.7280 58.5446 -10.8088 -12.4006 """ """ angle_coeff oe1-ce1-he1 bb 0.0000 1.4050 1.0850 """ """ angle_coeff oe1-ce1-he1 ba 0.0000 0.0000 1.4050 1.0850 """ if """ $(is_typelabel(angle,he1-ce1-oe1)) """ then """ angle_coeff he1-ce1-oe1 108.7280 58.5446 -10.8088 -12.4006 """ """ angle_coeff he1-ce1-oe1 bb 0.0000 1.4050 1.0850 """ """ angle_coeff he1-ce1-oe1 ba 0.0000 0.0000 1.4050 1.0850 """ if """ $(is_typelabel(angle,he1-ce1-he1)) """ then """ angle_coeff he1-ce1-he1 107.6600 39.6410 -12.9210 -2.4318 """ """ angle_coeff he1-ce1-he1 bb 0.0000 1.0850 1.0850 """ """ angle_coeff he1-ce1-he1 ba 0.0000 0.0000 1.0850 1.0850 """ if """ $(is_typelabel(angle,ce1-oe1-ce1)) """ then """ angle_coeff ce1-oe1-ce1 106.0000 35.7454 -10.0067 -6.2720 """ """ angle_coeff ce1-oe1-ce1 bb 0.0000 1.4050 1.4050 """ """ angle_coeff ce1-oe1-ce1 ba 0.0000 0.0000 1.4050 1.4050 """ if """ $(is_typelabel(angle,ce1-ce1-oe1)) """ then """ angle_coeff ce1-ce1-oe1 107.5000 54.5381 -8.3642 -13.0838 """ """ angle_coeff ce1-ce1-oe1 bb 0.0000 1.5150 1.4050 """ """ angle_coeff ce1-ce1-oe1 ba 0.0000 0.0000 1.5150 1.4050 """ if """ $(is_typelabel(angle,oe1-ce1-ce1)) """ then """ angle_coeff oe1-ce1-ce1 107.5000 54.5381 -8.3642 -13.0838 """ """ angle_coeff oe1-ce1-ce1 bb 0.0000 1.5150 1.4050 """ """ angle_coeff oe1-ce1-ce1 ba 0.0000 0.0000 1.5150 1.4050 """ if """ $(is_typelabel(angle,ce1-ce1-he1)) """ then """ angle_coeff ce1-ce1-he1 110.7700 41.4530 -10.6040 5.1290 """ """ angle_coeff ce1-ce1-he1 bb 0.0000 1.5150 1.0850 """ """ angle_coeff ce1-ce1-he1 ba 0.0000 0.0000 1.5150 1.0850 """ if """ $(is_typelabel(angle,he1-ce1-ce1)) """ then """ angle_coeff he1-ce1-ce1 110.7700 41.4530 -10.6040 5.1290 """ """ angle_coeff he1-ce1-ce1 bb 0.0000 1.5150 1.0850 """ """ angle_coeff he1-ce1-ce1 ba 0.0000 0.0000 1.5150 1.0850 """ if """ $(is_typelabel(angle,oc3-ac1-oc3)) """ then """ angle_coeff oc3-ac1-oc3 111.5000 110.0000 0.0000 0.0000 """ """ angle_coeff oc3-ac1-oc3 bb 0.0000 1.9800 1.9800 """ """ angle_coeff oc3-ac1-oc3 ba 0.0000 0.0000 1.9800 1.9800 """ if """ $(is_typelabel(angle,oc3-ac1-oc4)) """ then """ angle_coeff oc3-ac1-oc4 105.0000 110.0000 0.0000 0.0000 """ """ angle_coeff oc3-ac1-oc4 bb 0.0000 1.9800 1.8100 """ """ angle_coeff oc3-ac1-oc4 ba 0.0000 0.0000 1.9800 1.8100 """ if """ $(is_typelabel(angle,oc4-ac1-oc3)) """ then """ angle_coeff oc4-ac1-oc3 105.0000 110.0000 0.0000 0.0000 """ """ angle_coeff oc4-ac1-oc3 bb 0.0000 1.9800 1.8100 """ """ angle_coeff oc4-ac1-oc3 ba 0.0000 0.0000 1.9800 1.8100 """ if """ $(is_typelabel(angle,oc4-ac1-oc4)) """ then """ angle_coeff oc4-ac1-oc4 121.0000 110.0000 0.0000 0.0000 """ """ angle_coeff oc4-ac1-oc4 bb 0.0000 1.8100 1.8100 """ """ angle_coeff oc4-ac1-oc4 ba 0.0000 0.0000 1.8100 1.8100 """ if """ $(is_typelabel(angle,ac1-oc3-ac1)) """ then """ angle_coeff ac1-oc3-ac1 156.7000 110.0000 0.0000 0.0000 """ """ angle_coeff ac1-oc3-ac1 bb 0.0000 1.9800 1.9800 """ """ angle_coeff ac1-oc3-ac1 ba 0.0000 0.0000 1.9800 1.9800 """ if """ $(is_typelabel(angle,hoc-oc4-ac1)) """ then """ angle_coeff hoc-oc4-ac1 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc4-ac1 bb 0.0000 0.9290 1.8100 """ """ angle_coeff hoc-oc4-ac1 ba 0.0000 0.0000 0.9290 1.8100 """ if """ $(is_typelabel(angle,ac1-oc4-hoc)) """ then """ angle_coeff ac1-oc4-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac1-oc4-hoc bb 0.0000 0.9290 1.8100 """ """ angle_coeff ac1-oc4-hoc ba 0.0000 0.0000 0.9290 1.8100 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy7-sy1)) """ then """ dihedral_coeff oy8-ay1-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy7-sy1 aat 0.0000 92.9000 123.7000 """ """ dihedral_coeff oy8-ay1-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy8-ay1-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy8-ay1-oy7-sy1 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy8-ay1-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay1-oy8)) """ then """ dihedral_coeff sy1-oy7-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay1-oy8 aat 0.0000 92.9000 123.7000 """ """ dihedral_coeff sy1-oy7-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy7-ay1-oy8 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 123.7000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy7-sy1)) """ then """ dihedral_coeff oy4-ay1-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy7-sy1 aat 0.0000 78.4000 123.7000 """ """ dihedral_coeff oy4-ay1-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7315 """ """ dihedral_coeff oy4-ay1-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy4-ay1-oy7-sy1 bb13 0.0000 2.0412 1.7315 """ """ dihedral_coeff oy4-ay1-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay1-oy4)) """ then """ dihedral_coeff sy1-oy7-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay1-oy4 aat 0.0000 78.4000 123.7000 """ """ dihedral_coeff sy1-oy7-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy7-ay1-oy4 bb13 0.0000 2.0412 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.7000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy7-sy1)) """ then """ dihedral_coeff oy9-ay1-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy7-sy1 aat 0.0000 94.7000 123.7000 """ """ dihedral_coeff oy9-ay1-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy9-ay1-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy9-ay1-oy7-sy1 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy9-ay1-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay1-oy9)) """ then """ dihedral_coeff sy1-oy7-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay1-oy9 aat 0.0000 94.7000 123.7000 """ """ dihedral_coeff sy1-oy7-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy7-ay1-oy9 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 123.7000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy7-sy1)) """ then """ dihedral_coeff oy5-ay1-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy7-sy1 aat 0.0000 166.7000 123.7000 """ """ dihedral_coeff oy5-ay1-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy5-ay1-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy5-ay1-oy7-sy1 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy5-ay1-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay1-oy5)) """ then """ dihedral_coeff sy1-oy7-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay1-oy5 aat 0.0000 166.7000 123.7000 """ """ dihedral_coeff sy1-oy7-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy7-ay1-oy5 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.7000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy7-sy1)) """ then """ dihedral_coeff oy6-ay1-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy7-sy1 aat 0.0000 95.6000 123.7000 """ """ dihedral_coeff oy6-ay1-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy6-ay1-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy6-ay1-oy7-sy1 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy6-ay1-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay1-oy6)) """ then """ dihedral_coeff sy1-oy7-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay1-oy6 aat 0.0000 95.6000 123.7000 """ """ dihedral_coeff sy1-oy7-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy7-ay1-oy6 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 123.7000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy8-ay2)) """ then """ dihedral_coeff oy7-ay1-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy8-ay2 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy7-ay1-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0234 """ """ dihedral_coeff oy7-ay1-oy8-ay2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy7-ay1-oy8-ay2 bb13 0.0000 2.0212 2.0234 """ """ dihedral_coeff oy7-ay1-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy8-ay1-oy7)) """ then """ dihedral_coeff ay2-oy8-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-ay1-oy7 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay2-oy8-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay2-oy8-ay1-oy7 bb13 0.0000 2.0212 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy8-sy2)) """ then """ dihedral_coeff oy7-ay1-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy8-sy2 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff oy7-ay1-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy7-ay1-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy7-ay1-oy8-sy2 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy7-ay1-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay1-oy7)) """ then """ dihedral_coeff sy2-oy8-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay1-oy7 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff sy2-oy8-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy8-ay1-oy7 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy8-ay2)) """ then """ dihedral_coeff oy4-ay1-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy8-ay2 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff oy4-ay1-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0234 """ """ dihedral_coeff oy4-ay1-oy8-ay2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy4-ay1-oy8-ay2 bb13 0.0000 2.0412 2.0234 """ """ dihedral_coeff oy4-ay1-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy8-ay1-oy4)) """ then """ dihedral_coeff ay2-oy8-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-ay1-oy4 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff ay2-oy8-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay2-oy8-ay1-oy4 bb13 0.0000 2.0412 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy8-sy2)) """ then """ dihedral_coeff oy4-ay1-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy8-sy2 aat 0.0000 98.2000 127.2000 """ """ dihedral_coeff oy4-ay1-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy4-ay1-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy4-ay1-oy8-sy2 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy4-ay1-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay1-oy4)) """ then """ dihedral_coeff sy2-oy8-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay1-oy4 aat 0.0000 98.2000 127.2000 """ """ dihedral_coeff sy2-oy8-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy8-ay1-oy4 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy8-ay2)) """ then """ dihedral_coeff oy9-ay1-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy8-ay2 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy9-ay1-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0234 """ """ dihedral_coeff oy9-ay1-oy8-ay2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy9-ay1-oy8-ay2 bb13 0.0000 2.0128 2.0234 """ """ dihedral_coeff oy9-ay1-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy8-ay1-oy9)) """ then """ dihedral_coeff ay2-oy8-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-ay1-oy9 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay2-oy8-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay2-oy8-ay1-oy9 bb13 0.0000 2.0128 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy8-sy2)) """ then """ dihedral_coeff oy9-ay1-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy8-sy2 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff oy9-ay1-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy9-ay1-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy9-ay1-oy8-sy2 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy9-ay1-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay1-oy9)) """ then """ dihedral_coeff sy2-oy8-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay1-oy9 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff sy2-oy8-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy8-ay1-oy9 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy8-ay2)) """ then """ dihedral_coeff oy5-ay1-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy8-ay2 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy5-ay1-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0234 """ """ dihedral_coeff oy5-ay1-oy8-ay2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy5-ay1-oy8-ay2 bb13 0.0000 2.0234 2.0234 """ """ dihedral_coeff oy5-ay1-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy8-ay1-oy5)) """ then """ dihedral_coeff ay2-oy8-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-ay1-oy5 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay2-oy8-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay2-oy8-ay1-oy5 bb13 0.0000 2.0234 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy8-sy2)) """ then """ dihedral_coeff oy5-ay1-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy8-sy2 aat 0.0000 78.4000 127.2000 """ """ dihedral_coeff oy5-ay1-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7304 """ """ dihedral_coeff oy5-ay1-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy5-ay1-oy8-sy2 bb13 0.0000 2.0234 1.7304 """ """ dihedral_coeff oy5-ay1-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay1-oy5)) """ then """ dihedral_coeff sy2-oy8-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay1-oy5 aat 0.0000 78.4000 127.2000 """ """ dihedral_coeff sy2-oy8-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy8-ay1-oy5 bb13 0.0000 2.0234 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.2000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy8-ay2)) """ then """ dihedral_coeff oy6-ay1-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy8-ay2 aat 0.0000 167.3000 101.6000 """ """ dihedral_coeff oy6-ay1-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0234 """ """ dihedral_coeff oy6-ay1-oy8-ay2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy6-ay1-oy8-ay2 bb13 0.0000 2.0170 2.0234 """ """ dihedral_coeff oy6-ay1-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy8-ay1-oy6)) """ then """ dihedral_coeff ay2-oy8-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-ay1-oy6 aat 0.0000 167.3000 101.6000 """ """ dihedral_coeff ay2-oy8-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay2-oy8-ay1-oy6 bb13 0.0000 2.0170 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy8-sy2)) """ then """ dihedral_coeff oy6-ay1-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy8-sy2 aat 0.0000 167.3000 127.2000 """ """ dihedral_coeff oy6-ay1-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy6-ay1-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy6-ay1-oy8-sy2 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy6-ay1-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay1-oy6)) """ then """ dihedral_coeff sy2-oy8-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay1-oy6 aat 0.0000 167.3000 127.2000 """ """ dihedral_coeff sy2-oy8-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy8-ay1-oy6 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 127.2000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy4-hok)) """ then """ dihedral_coeff oy7-ay1-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy4-hok aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff oy7-ay1-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy4-hok mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy7-ay1-oy4-hok bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay1-oy7)) """ then """ dihedral_coeff hok-oy4-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay1-oy7 aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff hok-oy4-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff hok-oy4-ay1-oy7 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy4-hok)) """ then """ dihedral_coeff oy8-ay1-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy4-hok aat 0.0000 98.2000 126.0000 """ """ dihedral_coeff oy8-ay1-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy4-hok mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy8-ay1-oy4-hok bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay1-oy8)) """ then """ dihedral_coeff hok-oy4-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay1-oy8 aat 0.0000 98.2000 126.0000 """ """ dihedral_coeff hok-oy4-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff hok-oy4-ay1-oy8 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy4-hok)) """ then """ dihedral_coeff oy9-ay1-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy4-hok aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff oy9-ay1-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy4-hok mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy9-ay1-oy4-hok bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay1-oy9)) """ then """ dihedral_coeff hok-oy4-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay1-oy9 aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff hok-oy4-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff hok-oy4-ay1-oy9 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy4-hok)) """ then """ dihedral_coeff oy5-ay1-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy4-hok aat 0.0000 92.8000 126.0000 """ """ dihedral_coeff oy5-ay1-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy4-hok mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy5-ay1-oy4-hok bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay1-oy5)) """ then """ dihedral_coeff hok-oy4-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay1-oy5 aat 0.0000 92.8000 126.0000 """ """ dihedral_coeff hok-oy4-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff hok-oy4-ay1-oy5 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy4-hok)) """ then """ dihedral_coeff oy6-ay1-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy4-hok aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff oy6-ay1-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy4-hok mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy6-ay1-oy4-hok bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay1-oy6)) """ then """ dihedral_coeff hok-oy4-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay1-oy6 aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff hok-oy4-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff hok-oy4-ay1-oy6 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy9-ay2)) """ then """ dihedral_coeff oy7-ay1-oy9-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy9-ay2 aat 0.0000 94.7000 103.0000 """ """ dihedral_coeff oy7-ay1-oy9-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0170 """ """ dihedral_coeff oy7-ay1-oy9-ay2 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy7-ay1-oy9-ay2 bb13 0.0000 2.0212 2.0170 """ """ dihedral_coeff oy7-ay1-oy9-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy9-ay1-oy7)) """ then """ dihedral_coeff ay2-oy9-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy7 aat 0.0000 94.7000 103.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay2-oy9-ay1-oy7 bb13 0.0000 2.0212 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 103.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy9-hoy)) """ then """ dihedral_coeff oy7-ay1-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy9-hoy aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff oy7-ay1-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy7-ay1-oy9-hoy bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay1-oy7)) """ then """ dihedral_coeff hoy-oy9-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy7 aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy9-ay1-oy7 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy9-ay2)) """ then """ dihedral_coeff oy8-ay1-oy9-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy9-ay2 aat 0.0000 92.9000 103.0000 """ """ dihedral_coeff oy8-ay1-oy9-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0170 """ """ dihedral_coeff oy8-ay1-oy9-ay2 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy8-ay1-oy9-ay2 bb13 0.0000 2.0433 2.0170 """ """ dihedral_coeff oy8-ay1-oy9-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy9-ay1-oy8)) """ then """ dihedral_coeff ay2-oy9-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy8 aat 0.0000 92.9000 103.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay2-oy9-ay1-oy8 bb13 0.0000 2.0433 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 103.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy9-hoy)) """ then """ dihedral_coeff oy8-ay1-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy9-hoy aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy8-ay1-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy8-ay1-oy9-hoy bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay1-oy8)) """ then """ dihedral_coeff hoy-oy9-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy8 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy9-ay1-oy8 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy9-ay2)) """ then """ dihedral_coeff oy4-ay1-oy9-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy9-ay2 aat 0.0000 167.1000 103.0000 """ """ dihedral_coeff oy4-ay1-oy9-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0170 """ """ dihedral_coeff oy4-ay1-oy9-ay2 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy4-ay1-oy9-ay2 bb13 0.0000 2.0412 2.0170 """ """ dihedral_coeff oy4-ay1-oy9-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy9-ay1-oy4)) """ then """ dihedral_coeff ay2-oy9-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy4 aat 0.0000 167.1000 103.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay2-oy9-ay1-oy4 bb13 0.0000 2.0412 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 103.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy9-hoy)) """ then """ dihedral_coeff oy4-ay1-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy9-hoy aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff oy4-ay1-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy4-ay1-oy9-hoy bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay1-oy4)) """ then """ dihedral_coeff hoy-oy9-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy4 aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy9-ay1-oy4 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy9-ay2)) """ then """ dihedral_coeff oy5-ay1-oy9-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy9-ay2 aat 0.0000 95.8000 103.0000 """ """ dihedral_coeff oy5-ay1-oy9-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0170 """ """ dihedral_coeff oy5-ay1-oy9-ay2 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy5-ay1-oy9-ay2 bb13 0.0000 2.0234 2.0170 """ """ dihedral_coeff oy5-ay1-oy9-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy9-ay1-oy5)) """ then """ dihedral_coeff ay2-oy9-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy5 aat 0.0000 95.8000 103.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay2-oy9-ay1-oy5 bb13 0.0000 2.0234 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 103.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy9-hoy)) """ then """ dihedral_coeff oy5-ay1-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy9-hoy aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff oy5-ay1-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy5-ay1-oy9-hoy bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay1-oy5)) """ then """ dihedral_coeff hoy-oy9-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy5 aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy9-ay1-oy5 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy9-ay2)) """ then """ dihedral_coeff oy6-ay1-oy9-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy9-ay2 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff oy6-ay1-oy9-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0170 """ """ dihedral_coeff oy6-ay1-oy9-ay2 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy6-ay1-oy9-ay2 bb13 0.0000 2.0170 2.0170 """ """ dihedral_coeff oy6-ay1-oy9-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy9-ay1-oy6)) """ then """ dihedral_coeff ay2-oy9-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy6 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay2-oy9-ay1-oy6 bb13 0.0000 2.0170 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy9-hoy)) """ then """ dihedral_coeff oy6-ay1-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy9-hoy aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy6-ay1-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy6-ay1-oy9-hoy bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay1-oy6)) """ then """ dihedral_coeff hoy-oy9-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy6 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy9-ay1-oy6 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy5-ay2)) """ then """ dihedral_coeff oy7-ay1-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy5-ay2 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff oy7-ay1-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0433 """ """ dihedral_coeff oy7-ay1-oy5-ay2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy7-ay1-oy5-ay2 bb13 0.0000 2.0212 2.0433 """ """ dihedral_coeff oy7-ay1-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy5-ay1-oy7)) """ then """ dihedral_coeff ay2-oy5-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-ay1-oy7 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff ay2-oy5-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay2-oy5-ay1-oy7 bb13 0.0000 2.0212 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy5-hok)) """ then """ dihedral_coeff oy7-ay1-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy5-hok aat 0.0000 166.7000 126.0000 """ """ dihedral_coeff oy7-ay1-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy5-hok mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy7-ay1-oy5-hok bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay1-oy7)) """ then """ dihedral_coeff hok-oy5-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay1-oy7 aat 0.0000 166.7000 126.0000 """ """ dihedral_coeff hok-oy5-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff hok-oy5-ay1-oy7 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy5-ay2)) """ then """ dihedral_coeff oy8-ay1-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy5-ay2 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy8-ay1-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0433 """ """ dihedral_coeff oy8-ay1-oy5-ay2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy8-ay1-oy5-ay2 bb13 0.0000 2.0433 2.0433 """ """ dihedral_coeff oy8-ay1-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy5-ay1-oy8)) """ then """ dihedral_coeff ay2-oy5-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-ay1-oy8 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay2-oy5-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay2-oy5-ay1-oy8 bb13 0.0000 2.0433 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy5-hok)) """ then """ dihedral_coeff oy8-ay1-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy5-hok aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff oy8-ay1-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy5-hok mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy8-ay1-oy5-hok bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay1-oy8)) """ then """ dihedral_coeff hok-oy5-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay1-oy8 aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff hok-oy5-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff hok-oy5-ay1-oy8 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy5-ay2)) """ then """ dihedral_coeff oy4-ay1-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy5-ay2 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff oy4-ay1-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0433 """ """ dihedral_coeff oy4-ay1-oy5-ay2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy4-ay1-oy5-ay2 bb13 0.0000 2.0412 2.0433 """ """ dihedral_coeff oy4-ay1-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy5-ay1-oy4)) """ then """ dihedral_coeff ay2-oy5-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-ay1-oy4 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff ay2-oy5-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay2-oy5-ay1-oy4 bb13 0.0000 2.0412 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy5-hok)) """ then """ dihedral_coeff oy4-ay1-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy5-hok aat 0.0000 92.8000 126.0000 """ """ dihedral_coeff oy4-ay1-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy5-hok mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy4-ay1-oy5-hok bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay1-oy4)) """ then """ dihedral_coeff hok-oy5-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay1-oy4 aat 0.0000 92.8000 126.0000 """ """ dihedral_coeff hok-oy5-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff hok-oy5-ay1-oy4 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy5-ay2)) """ then """ dihedral_coeff oy9-ay1-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy5-ay2 aat 0.0000 95.8000 101.6000 """ """ dihedral_coeff oy9-ay1-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0433 """ """ dihedral_coeff oy9-ay1-oy5-ay2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy9-ay1-oy5-ay2 bb13 0.0000 2.0128 2.0433 """ """ dihedral_coeff oy9-ay1-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy5-ay1-oy9)) """ then """ dihedral_coeff ay2-oy5-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-ay1-oy9 aat 0.0000 95.8000 101.6000 """ """ dihedral_coeff ay2-oy5-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay2-oy5-ay1-oy9 bb13 0.0000 2.0128 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy5-hok)) """ then """ dihedral_coeff oy9-ay1-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy5-hok aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff oy9-ay1-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy5-hok mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy9-ay1-oy5-hok bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay1-oy9)) """ then """ dihedral_coeff hok-oy5-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay1-oy9 aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff hok-oy5-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff hok-oy5-ay1-oy9 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy5-ay2)) """ then """ dihedral_coeff oy6-ay1-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy5-ay2 aat 0.0000 94.8000 101.6000 """ """ dihedral_coeff oy6-ay1-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0433 """ """ dihedral_coeff oy6-ay1-oy5-ay2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy6-ay1-oy5-ay2 bb13 0.0000 2.0170 2.0433 """ """ dihedral_coeff oy6-ay1-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy5-ay1-oy6)) """ then """ dihedral_coeff ay2-oy5-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-ay1-oy6 aat 0.0000 94.8000 101.6000 """ """ dihedral_coeff ay2-oy5-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay2-oy5-ay1-oy6 bb13 0.0000 2.0170 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy5-hok)) """ then """ dihedral_coeff oy6-ay1-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy5-hok aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff oy6-ay1-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy5-hok mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy6-ay1-oy5-hok bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay1-oy6)) """ then """ dihedral_coeff hok-oy5-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay1-oy6 aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff hok-oy5-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff hok-oy5-ay1-oy6 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy6-ay2)) """ then """ dihedral_coeff oy7-ay1-oy6-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy6-ay2 aat 0.0000 95.6000 103.0000 """ """ dihedral_coeff oy7-ay1-oy6-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0128 """ """ dihedral_coeff oy7-ay1-oy6-ay2 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy7-ay1-oy6-ay2 bb13 0.0000 2.0212 2.0128 """ """ dihedral_coeff oy7-ay1-oy6-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy6-ay1-oy7)) """ then """ dihedral_coeff ay2-oy6-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy7 aat 0.0000 95.6000 103.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay2-oy6-ay1-oy7 bb13 0.0000 2.0212 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 103.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy6-hok)) """ then """ dihedral_coeff oy7-ay1-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy6-hok aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff oy7-ay1-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy6-hok mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy7-ay1-oy6-hok bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay1-oy7)) """ then """ dihedral_coeff hok-oy6-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay1-oy7 aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff hok-oy6-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hok-oy6-ay1-oy7 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy6-ay2)) """ then """ dihedral_coeff oy8-ay1-oy6-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy6-ay2 aat 0.0000 167.3000 103.0000 """ """ dihedral_coeff oy8-ay1-oy6-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0128 """ """ dihedral_coeff oy8-ay1-oy6-ay2 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy8-ay1-oy6-ay2 bb13 0.0000 2.0433 2.0128 """ """ dihedral_coeff oy8-ay1-oy6-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy6-ay1-oy8)) """ then """ dihedral_coeff ay2-oy6-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy8 aat 0.0000 167.3000 103.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay2-oy6-ay1-oy8 bb13 0.0000 2.0433 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 103.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy6-hok)) """ then """ dihedral_coeff oy8-ay1-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy6-hok aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff oy8-ay1-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy6-hok mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy8-ay1-oy6-hok bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay1-oy8)) """ then """ dihedral_coeff hok-oy6-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay1-oy8 aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff hok-oy6-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hok-oy6-ay1-oy8 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy6-ay2)) """ then """ dihedral_coeff oy4-ay1-oy6-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy6-ay2 aat 0.0000 92.7000 103.0000 """ """ dihedral_coeff oy4-ay1-oy6-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0128 """ """ dihedral_coeff oy4-ay1-oy6-ay2 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy4-ay1-oy6-ay2 bb13 0.0000 2.0412 2.0128 """ """ dihedral_coeff oy4-ay1-oy6-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy6-ay1-oy4)) """ then """ dihedral_coeff ay2-oy6-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy4 aat 0.0000 92.7000 103.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay2-oy6-ay1-oy4 bb13 0.0000 2.0412 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 103.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy6-hok)) """ then """ dihedral_coeff oy4-ay1-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy6-hok aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff oy4-ay1-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy6-hok mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy4-ay1-oy6-hok bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay1-oy4)) """ then """ dihedral_coeff hok-oy6-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay1-oy4 aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff hok-oy6-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hok-oy6-ay1-oy4 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy6-ay2)) """ then """ dihedral_coeff oy9-ay1-oy6-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy6-ay2 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff oy9-ay1-oy6-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0128 """ """ dihedral_coeff oy9-ay1-oy6-ay2 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy9-ay1-oy6-ay2 bb13 0.0000 2.0128 2.0128 """ """ dihedral_coeff oy9-ay1-oy6-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy6-ay1-oy9)) """ then """ dihedral_coeff ay2-oy6-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy9 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay2-oy6-ay1-oy9 bb13 0.0000 2.0128 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy6-hok)) """ then """ dihedral_coeff oy9-ay1-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy6-hok aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy9-ay1-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy6-hok mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy9-ay1-oy6-hok bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay1-oy9)) """ then """ dihedral_coeff hok-oy6-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay1-oy9 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hok-oy6-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hok-oy6-ay1-oy9 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy6-ay2)) """ then """ dihedral_coeff oy5-ay1-oy6-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy6-ay2 aat 0.0000 94.8000 103.0000 """ """ dihedral_coeff oy5-ay1-oy6-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0128 """ """ dihedral_coeff oy5-ay1-oy6-ay2 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy5-ay1-oy6-ay2 bb13 0.0000 2.0234 2.0128 """ """ dihedral_coeff oy5-ay1-oy6-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy6-ay1-oy5)) """ then """ dihedral_coeff ay2-oy6-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy5 aat 0.0000 94.8000 103.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay2-oy6-ay1-oy5 bb13 0.0000 2.0234 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 103.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy6-hok)) """ then """ dihedral_coeff oy5-ay1-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy6-hok aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff oy5-ay1-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy6-hok mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy5-ay1-oy6-hok bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay1-oy5)) """ then """ dihedral_coeff hok-oy6-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay1-oy5 aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff hok-oy6-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hok-oy6-ay1-oy5 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy8-ay1)) """ then """ dihedral_coeff oy7-ay2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy8-ay1 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff oy7-ay2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0433 """ """ dihedral_coeff oy7-ay2-oy8-ay1 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy7-ay2-oy8-ay1 bb13 0.0000 2.0412 2.0433 """ """ dihedral_coeff oy7-ay2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy8-ay2-oy7)) """ then """ dihedral_coeff ay1-oy8-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-ay2-oy7 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff ay1-oy8-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay1-oy8-ay2-oy7 bb13 0.0000 2.0412 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy8-sy2)) """ then """ dihedral_coeff oy7-ay2-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy8-sy2 aat 0.0000 92.8000 123.8000 """ """ dihedral_coeff oy7-ay2-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy7-ay2-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy7-ay2-oy8-sy2 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy7-ay2-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay2-oy7)) """ then """ dihedral_coeff sy2-oy8-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay2-oy7 aat 0.0000 92.8000 123.8000 """ """ dihedral_coeff sy2-oy8-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy8-ay2-oy7 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy8-ay1)) """ then """ dihedral_coeff oy9-ay2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy8-ay1 aat 0.0000 94.8000 101.6000 """ """ dihedral_coeff oy9-ay2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0433 """ """ dihedral_coeff oy9-ay2-oy8-ay1 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy9-ay2-oy8-ay1 bb13 0.0000 2.0170 2.0433 """ """ dihedral_coeff oy9-ay2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy8-ay2-oy9)) """ then """ dihedral_coeff ay1-oy8-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-ay2-oy9 aat 0.0000 94.8000 101.6000 """ """ dihedral_coeff ay1-oy8-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay1-oy8-ay2-oy9 bb13 0.0000 2.0170 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy8-sy2)) """ then """ dihedral_coeff oy9-ay2-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy8-sy2 aat 0.0000 94.8000 123.8000 """ """ dihedral_coeff oy9-ay2-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy9-ay2-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy9-ay2-oy8-sy2 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy9-ay2-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay2-oy9)) """ then """ dihedral_coeff sy2-oy8-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay2-oy9 aat 0.0000 94.8000 123.8000 """ """ dihedral_coeff sy2-oy8-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy8-ay2-oy9 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy8-ay1)) """ then """ dihedral_coeff oy6-ay2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy8-ay1 aat 0.0000 95.8000 101.6000 """ """ dihedral_coeff oy6-ay2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0433 """ """ dihedral_coeff oy6-ay2-oy8-ay1 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy6-ay2-oy8-ay1 bb13 0.0000 2.0128 2.0433 """ """ dihedral_coeff oy6-ay2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy8-ay2-oy6)) """ then """ dihedral_coeff ay1-oy8-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-ay2-oy6 aat 0.0000 95.8000 101.6000 """ """ dihedral_coeff ay1-oy8-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay1-oy8-ay2-oy6 bb13 0.0000 2.0128 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy8-sy2)) """ then """ dihedral_coeff oy6-ay2-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy8-sy2 aat 0.0000 95.8000 123.8000 """ """ dihedral_coeff oy6-ay2-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy6-ay2-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy6-ay2-oy8-sy2 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy6-ay2-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay2-oy6)) """ then """ dihedral_coeff sy2-oy8-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay2-oy6 aat 0.0000 95.8000 123.8000 """ """ dihedral_coeff sy2-oy8-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy8-ay2-oy6 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy8-ay1)) """ then """ dihedral_coeff oy5-ay2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy8-ay1 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy5-ay2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0433 """ """ dihedral_coeff oy5-ay2-oy8-ay1 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy5-ay2-oy8-ay1 bb13 0.0000 2.0433 2.0433 """ """ dihedral_coeff oy5-ay2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy8-ay2-oy5)) """ then """ dihedral_coeff ay1-oy8-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-ay2-oy5 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay1-oy8-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay1-oy8-ay2-oy5 bb13 0.0000 2.0433 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy8-sy2)) """ then """ dihedral_coeff oy5-ay2-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy8-sy2 aat 0.0000 78.4000 123.8000 """ """ dihedral_coeff oy5-ay2-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7304 """ """ dihedral_coeff oy5-ay2-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy5-ay2-oy8-sy2 bb13 0.0000 2.0433 1.7304 """ """ dihedral_coeff oy5-ay2-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay2-oy5)) """ then """ dihedral_coeff sy2-oy8-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay2-oy5 aat 0.0000 78.4000 123.8000 """ """ dihedral_coeff sy2-oy8-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy8-ay2-oy5 bb13 0.0000 2.0433 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.8000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy8-ay1)) """ then """ dihedral_coeff oy4-ay2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy8-ay1 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff oy4-ay2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0433 """ """ dihedral_coeff oy4-ay2-oy8-ay1 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy4-ay2-oy8-ay1 bb13 0.0000 2.0212 2.0433 """ """ dihedral_coeff oy4-ay2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy8-ay2-oy4)) """ then """ dihedral_coeff ay1-oy8-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-ay2-oy4 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff ay1-oy8-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay1-oy8-ay2-oy4 bb13 0.0000 2.0212 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy8-sy2)) """ then """ dihedral_coeff oy4-ay2-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy8-sy2 aat 0.0000 166.7000 123.8000 """ """ dihedral_coeff oy4-ay2-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy4-ay2-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy4-ay2-oy8-sy2 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy4-ay2-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay2-oy4)) """ then """ dihedral_coeff sy2-oy8-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay2-oy4 aat 0.0000 166.7000 123.8000 """ """ dihedral_coeff sy2-oy8-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy8-ay2-oy4 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.8000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy7-ay1)) """ then """ dihedral_coeff oy8-ay2-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy7-ay1 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff oy8-ay2-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0212 """ """ dihedral_coeff oy8-ay2-oy7-ay1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy8-ay2-oy7-ay1 bb13 0.0000 2.0234 2.0212 """ """ dihedral_coeff oy8-ay2-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy7-ay2-oy8)) """ then """ dihedral_coeff ay1-oy7-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-ay2-oy8 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff ay1-oy7-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay1-oy7-ay2-oy8 bb13 0.0000 2.0234 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy7-sy1)) """ then """ dihedral_coeff oy8-ay2-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy7-sy1 aat 0.0000 92.8000 127.5000 """ """ dihedral_coeff oy8-ay2-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy8-ay2-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy8-ay2-oy7-sy1 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy8-ay2-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay2-oy8)) """ then """ dihedral_coeff sy1-oy7-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay2-oy8 aat 0.0000 92.8000 127.5000 """ """ dihedral_coeff sy1-oy7-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy7-ay2-oy8 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 127.5000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy7-ay1)) """ then """ dihedral_coeff oy9-ay2-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy7-ay1 aat 0.0000 92.7000 101.6000 """ """ dihedral_coeff oy9-ay2-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0212 """ """ dihedral_coeff oy9-ay2-oy7-ay1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy9-ay2-oy7-ay1 bb13 0.0000 2.0170 2.0212 """ """ dihedral_coeff oy9-ay2-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy7-ay2-oy9)) """ then """ dihedral_coeff ay1-oy7-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-ay2-oy9 aat 0.0000 92.7000 101.6000 """ """ dihedral_coeff ay1-oy7-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay1-oy7-ay2-oy9 bb13 0.0000 2.0170 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy7-sy1)) """ then """ dihedral_coeff oy9-ay2-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy7-sy1 aat 0.0000 92.7000 127.5000 """ """ dihedral_coeff oy9-ay2-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy9-ay2-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy9-ay2-oy7-sy1 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy9-ay2-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay2-oy9)) """ then """ dihedral_coeff sy1-oy7-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay2-oy9 aat 0.0000 92.7000 127.5000 """ """ dihedral_coeff sy1-oy7-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy7-ay2-oy9 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 127.5000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy7-ay1)) """ then """ dihedral_coeff oy6-ay2-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy7-ay1 aat 0.0000 167.1000 101.6000 """ """ dihedral_coeff oy6-ay2-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0212 """ """ dihedral_coeff oy6-ay2-oy7-ay1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy6-ay2-oy7-ay1 bb13 0.0000 2.0128 2.0212 """ """ dihedral_coeff oy6-ay2-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy7-ay2-oy6)) """ then """ dihedral_coeff ay1-oy7-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-ay2-oy6 aat 0.0000 167.1000 101.6000 """ """ dihedral_coeff ay1-oy7-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay1-oy7-ay2-oy6 bb13 0.0000 2.0128 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy7-sy1)) """ then """ dihedral_coeff oy6-ay2-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy7-sy1 aat 0.0000 167.1000 127.5000 """ """ dihedral_coeff oy6-ay2-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy6-ay2-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy6-ay2-oy7-sy1 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy6-ay2-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay2-oy6)) """ then """ dihedral_coeff sy1-oy7-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay2-oy6 aat 0.0000 167.1000 127.5000 """ """ dihedral_coeff sy1-oy7-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy7-ay2-oy6 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 127.5000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy7-ay1)) """ then """ dihedral_coeff oy5-ay2-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy7-ay1 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff oy5-ay2-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0212 """ """ dihedral_coeff oy5-ay2-oy7-ay1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy5-ay2-oy7-ay1 bb13 0.0000 2.0433 2.0212 """ """ dihedral_coeff oy5-ay2-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy7-ay2-oy5)) """ then """ dihedral_coeff ay1-oy7-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-ay2-oy5 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff ay1-oy7-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay1-oy7-ay2-oy5 bb13 0.0000 2.0433 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy7-sy1)) """ then """ dihedral_coeff oy5-ay2-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy7-sy1 aat 0.0000 98.2000 127.5000 """ """ dihedral_coeff oy5-ay2-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy5-ay2-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy5-ay2-oy7-sy1 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy5-ay2-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay2-oy5)) """ then """ dihedral_coeff sy1-oy7-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay2-oy5 aat 0.0000 98.2000 127.5000 """ """ dihedral_coeff sy1-oy7-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy7-ay2-oy5 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.5000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy7-ay1)) """ then """ dihedral_coeff oy4-ay2-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy7-ay1 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy4-ay2-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0212 """ """ dihedral_coeff oy4-ay2-oy7-ay1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy4-ay2-oy7-ay1 bb13 0.0000 2.0212 2.0212 """ """ dihedral_coeff oy4-ay2-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy7-ay2-oy4)) """ then """ dihedral_coeff ay1-oy7-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-ay2-oy4 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay1-oy7-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay1-oy7-ay2-oy4 bb13 0.0000 2.0212 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy7-sy1)) """ then """ dihedral_coeff oy4-ay2-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy7-sy1 aat 0.0000 78.4000 127.5000 """ """ dihedral_coeff oy4-ay2-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7315 """ """ dihedral_coeff oy4-ay2-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy4-ay2-oy7-sy1 bb13 0.0000 2.0212 1.7315 """ """ dihedral_coeff oy4-ay2-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay2-oy4)) """ then """ dihedral_coeff sy1-oy7-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay2-oy4 aat 0.0000 78.4000 127.5000 """ """ dihedral_coeff sy1-oy7-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy7-ay2-oy4 bb13 0.0000 2.0212 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.5000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy9-hoy)) """ then """ dihedral_coeff oy8-ay2-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy9-hoy aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff oy8-ay2-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy8-ay2-oy9-hoy bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay2-oy8)) """ then """ dihedral_coeff hoy-oy9-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy8 aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy9-ay2-oy8 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy9-hoy)) """ then """ dihedral_coeff oy7-ay2-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy9-hoy aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff oy7-ay2-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy7-ay2-oy9-hoy bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay2-oy7)) """ then """ dihedral_coeff hoy-oy9-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy7 aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy9-ay2-oy7 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy9-hoy)) """ then """ dihedral_coeff oy6-ay2-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy9-hoy aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy6-ay2-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy6-ay2-oy9-hoy bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay2-oy6)) """ then """ dihedral_coeff hoy-oy9-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy6 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy9-ay2-oy6 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy9-hoy)) """ then """ dihedral_coeff oy5-ay2-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy9-hoy aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff oy5-ay2-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy5-ay2-oy9-hoy bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay2-oy5)) """ then """ dihedral_coeff hoy-oy9-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy5 aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy9-ay2-oy5 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy9-hoy)) """ then """ dihedral_coeff oy4-ay2-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy9-hoy aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff oy4-ay2-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy4-ay2-oy9-hoy bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay2-oy4)) """ then """ dihedral_coeff hoy-oy9-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy4 aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy9-ay2-oy4 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy6-hok)) """ then """ dihedral_coeff oy8-ay2-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy6-hok aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff oy8-ay2-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy6-hok mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy8-ay2-oy6-hok bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay2-oy8)) """ then """ dihedral_coeff hok-oy6-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay2-oy8 aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff hok-oy6-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hok-oy6-ay2-oy8 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy6-hok)) """ then """ dihedral_coeff oy7-ay2-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy6-hok aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff oy7-ay2-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy6-hok mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy7-ay2-oy6-hok bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay2-oy7)) """ then """ dihedral_coeff hok-oy6-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay2-oy7 aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff hok-oy6-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hok-oy6-ay2-oy7 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy6-hok)) """ then """ dihedral_coeff oy9-ay2-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy6-hok aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy9-ay2-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy6-hok mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy9-ay2-oy6-hok bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay2-oy9)) """ then """ dihedral_coeff hok-oy6-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay2-oy9 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hok-oy6-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hok-oy6-ay2-oy9 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy6-hok)) """ then """ dihedral_coeff oy5-ay2-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy6-hok aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy5-ay2-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy6-hok mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy5-ay2-oy6-hok bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay2-oy5)) """ then """ dihedral_coeff hok-oy6-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay2-oy5 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hok-oy6-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hok-oy6-ay2-oy5 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy6-hok)) """ then """ dihedral_coeff oy4-ay2-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy6-hok aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff oy4-ay2-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy6-hok mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy4-ay2-oy6-hok bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay2-oy4)) """ then """ dihedral_coeff hok-oy6-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay2-oy4 aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff hok-oy6-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hok-oy6-ay2-oy4 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy5-ay1)) """ then """ dihedral_coeff oy8-ay2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy5-ay1 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy8-ay2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0234 """ """ dihedral_coeff oy8-ay2-oy5-ay1 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy8-ay2-oy5-ay1 bb13 0.0000 2.0234 2.0234 """ """ dihedral_coeff oy8-ay2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy5-ay2-oy8)) """ then """ dihedral_coeff ay1-oy5-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-ay2-oy8 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay1-oy5-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay1-oy5-ay2-oy8 bb13 0.0000 2.0234 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy5-hok)) """ then """ dihedral_coeff oy8-ay2-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy5-hok aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff oy8-ay2-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy5-hok mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy8-ay2-oy5-hok bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay2-oy8)) """ then """ dihedral_coeff hok-oy5-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay2-oy8 aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff hok-oy5-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff hok-oy5-ay2-oy8 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy5-ay1)) """ then """ dihedral_coeff oy7-ay2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy5-ay1 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff oy7-ay2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0234 """ """ dihedral_coeff oy7-ay2-oy5-ay1 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy7-ay2-oy5-ay1 bb13 0.0000 2.0412 2.0234 """ """ dihedral_coeff oy7-ay2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy5-ay2-oy7)) """ then """ dihedral_coeff ay1-oy5-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-ay2-oy7 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff ay1-oy5-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay1-oy5-ay2-oy7 bb13 0.0000 2.0412 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy5-hok)) """ then """ dihedral_coeff oy7-ay2-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy5-hok aat 0.0000 98.2000 126.0000 """ """ dihedral_coeff oy7-ay2-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy5-hok mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy7-ay2-oy5-hok bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay2-oy7)) """ then """ dihedral_coeff hok-oy5-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay2-oy7 aat 0.0000 98.2000 126.0000 """ """ dihedral_coeff hok-oy5-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff hok-oy5-ay2-oy7 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy5-ay1)) """ then """ dihedral_coeff oy9-ay2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy5-ay1 aat 0.0000 167.3000 101.6000 """ """ dihedral_coeff oy9-ay2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0234 """ """ dihedral_coeff oy9-ay2-oy5-ay1 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy9-ay2-oy5-ay1 bb13 0.0000 2.0170 2.0234 """ """ dihedral_coeff oy9-ay2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy5-ay2-oy9)) """ then """ dihedral_coeff ay1-oy5-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-ay2-oy9 aat 0.0000 167.3000 101.6000 """ """ dihedral_coeff ay1-oy5-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay1-oy5-ay2-oy9 bb13 0.0000 2.0170 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy5-hok)) """ then """ dihedral_coeff oy9-ay2-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy5-hok aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff oy9-ay2-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy5-hok mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy9-ay2-oy5-hok bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay2-oy9)) """ then """ dihedral_coeff hok-oy5-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay2-oy9 aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff hok-oy5-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff hok-oy5-ay2-oy9 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy5-ay1)) """ then """ dihedral_coeff oy6-ay2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy5-ay1 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy6-ay2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0234 """ """ dihedral_coeff oy6-ay2-oy5-ay1 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy6-ay2-oy5-ay1 bb13 0.0000 2.0128 2.0234 """ """ dihedral_coeff oy6-ay2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy5-ay2-oy6)) """ then """ dihedral_coeff ay1-oy5-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-ay2-oy6 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay1-oy5-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay1-oy5-ay2-oy6 bb13 0.0000 2.0128 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy5-hok)) """ then """ dihedral_coeff oy6-ay2-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy5-hok aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy6-ay2-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy5-hok mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy6-ay2-oy5-hok bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay2-oy6)) """ then """ dihedral_coeff hok-oy5-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay2-oy6 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hok-oy5-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff hok-oy5-ay2-oy6 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy5-ay1)) """ then """ dihedral_coeff oy4-ay2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy5-ay1 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy4-ay2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0234 """ """ dihedral_coeff oy4-ay2-oy5-ay1 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy4-ay2-oy5-ay1 bb13 0.0000 2.0212 2.0234 """ """ dihedral_coeff oy4-ay2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy5-ay2-oy4)) """ then """ dihedral_coeff ay1-oy5-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-ay2-oy4 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay1-oy5-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay1-oy5-ay2-oy4 bb13 0.0000 2.0212 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy5-hok)) """ then """ dihedral_coeff oy4-ay2-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy5-hok aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy4-ay2-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy5-hok mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy4-ay2-oy5-hok bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay2-oy4)) """ then """ dihedral_coeff hok-oy5-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay2-oy4 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hok-oy5-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff hok-oy5-ay2-oy4 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy4-ay1)) """ then """ dihedral_coeff oy8-ay2-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy4-ay1 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff oy8-ay2-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0412 """ """ dihedral_coeff oy8-ay2-oy4-ay1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy8-ay2-oy4-ay1 bb13 0.0000 2.0234 2.0412 """ """ dihedral_coeff oy8-ay2-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy4-ay2-oy8)) """ then """ dihedral_coeff ay1-oy4-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-ay2-oy8 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff ay1-oy4-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay1-oy4-ay2-oy8 bb13 0.0000 2.0234 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy4-hok)) """ then """ dihedral_coeff oy8-ay2-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy4-hok aat 0.0000 166.7000 126.0000 """ """ dihedral_coeff oy8-ay2-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy4-hok mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy8-ay2-oy4-hok bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay2-oy8)) """ then """ dihedral_coeff hok-oy4-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay2-oy8 aat 0.0000 166.7000 126.0000 """ """ dihedral_coeff hok-oy4-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff hok-oy4-ay2-oy8 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy4-ay1)) """ then """ dihedral_coeff oy7-ay2-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy4-ay1 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy7-ay2-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0412 """ """ dihedral_coeff oy7-ay2-oy4-ay1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy7-ay2-oy4-ay1 bb13 0.0000 2.0412 2.0412 """ """ dihedral_coeff oy7-ay2-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy4-ay2-oy7)) """ then """ dihedral_coeff ay1-oy4-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-ay2-oy7 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay1-oy4-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay1-oy4-ay2-oy7 bb13 0.0000 2.0412 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy4-hok)) """ then """ dihedral_coeff oy7-ay2-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy4-hok aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff oy7-ay2-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy4-hok mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy7-ay2-oy4-hok bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay2-oy7)) """ then """ dihedral_coeff hok-oy4-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay2-oy7 aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff hok-oy4-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff hok-oy4-ay2-oy7 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy4-ay1)) """ then """ dihedral_coeff oy9-ay2-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy4-ay1 aat 0.0000 95.6000 101.6000 """ """ dihedral_coeff oy9-ay2-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0412 """ """ dihedral_coeff oy9-ay2-oy4-ay1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy9-ay2-oy4-ay1 bb13 0.0000 2.0170 2.0412 """ """ dihedral_coeff oy9-ay2-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy4-ay2-oy9)) """ then """ dihedral_coeff ay1-oy4-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-ay2-oy9 aat 0.0000 95.6000 101.6000 """ """ dihedral_coeff ay1-oy4-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay1-oy4-ay2-oy9 bb13 0.0000 2.0170 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy4-hok)) """ then """ dihedral_coeff oy9-ay2-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy4-hok aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff oy9-ay2-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy4-hok mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy9-ay2-oy4-hok bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay2-oy9)) """ then """ dihedral_coeff hok-oy4-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay2-oy9 aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff hok-oy4-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff hok-oy4-ay2-oy9 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy4-ay1)) """ then """ dihedral_coeff oy6-ay2-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy4-ay1 aat 0.0000 94.7000 101.6000 """ """ dihedral_coeff oy6-ay2-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0412 """ """ dihedral_coeff oy6-ay2-oy4-ay1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy6-ay2-oy4-ay1 bb13 0.0000 2.0128 2.0412 """ """ dihedral_coeff oy6-ay2-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy4-ay2-oy6)) """ then """ dihedral_coeff ay1-oy4-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-ay2-oy6 aat 0.0000 94.7000 101.6000 """ """ dihedral_coeff ay1-oy4-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay1-oy4-ay2-oy6 bb13 0.0000 2.0128 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy4-hok)) """ then """ dihedral_coeff oy6-ay2-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy4-hok aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff oy6-ay2-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy4-hok mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy6-ay2-oy4-hok bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay2-oy6)) """ then """ dihedral_coeff hok-oy4-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay2-oy6 aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff hok-oy4-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff hok-oy4-ay2-oy6 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy4-ay1)) """ then """ dihedral_coeff oy5-ay2-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy4-ay1 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy5-ay2-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0412 """ """ dihedral_coeff oy5-ay2-oy4-ay1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy5-ay2-oy4-ay1 bb13 0.0000 2.0433 2.0412 """ """ dihedral_coeff oy5-ay2-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy4-ay2-oy5)) """ then """ dihedral_coeff ay1-oy4-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-ay2-oy5 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay1-oy4-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay1-oy4-ay2-oy5 bb13 0.0000 2.0433 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy4-hok)) """ then """ dihedral_coeff oy5-ay2-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy4-hok aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy5-ay2-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy4-hok mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy5-ay2-oy4-hok bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay2-oy5)) """ then """ dihedral_coeff hok-oy4-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay2-oy5 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hok-oy4-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff hok-oy4-ay2-oy5 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy7-ay2)) """ then """ dihedral_coeff oy4-ay1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy7-ay2 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy4-ay1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0412 """ """ dihedral_coeff oy4-ay1-oy7-ay2 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy4-ay1-oy7-ay2 bb13 0.0000 2.0412 2.0412 """ """ dihedral_coeff oy4-ay1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy7-ay1-oy4)) """ then """ dihedral_coeff ay2-oy7-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-ay1-oy4 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay2-oy7-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay2-oy7-ay1-oy4 bb13 0.0000 2.0412 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy4-ay2)) """ then """ dihedral_coeff oy7-ay1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy4-ay2 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy7-ay1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0212 """ """ dihedral_coeff oy7-ay1-oy4-ay2 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy7-ay1-oy4-ay2 bb13 0.0000 2.0212 2.0212 """ """ dihedral_coeff oy7-ay1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy4-ay1-oy7)) """ then """ dihedral_coeff ay2-oy4-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-ay1-oy7 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay2-oy4-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay2-oy4-ay1-oy7 bb13 0.0000 2.0212 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy9-ay1)) """ then """ dihedral_coeff oy8-ay2-oy9-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy9-ay1 aat 0.0000 94.8000 103.0000 """ """ dihedral_coeff oy8-ay2-oy9-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0128 """ """ dihedral_coeff oy8-ay2-oy9-ay1 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy8-ay2-oy9-ay1 bb13 0.0000 2.0234 2.0128 """ """ dihedral_coeff oy8-ay2-oy9-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy9-ay2-oy8)) """ then """ dihedral_coeff ay1-oy9-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy8 aat 0.0000 94.8000 103.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay1-oy9-ay2-oy8 bb13 0.0000 2.0234 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 103.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy9-ay1)) """ then """ dihedral_coeff oy5-ay2-oy9-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy9-ay1 aat 0.0000 167.3000 103.0000 """ """ dihedral_coeff oy5-ay2-oy9-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0128 """ """ dihedral_coeff oy5-ay2-oy9-ay1 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy5-ay2-oy9-ay1 bb13 0.0000 2.0433 2.0128 """ """ dihedral_coeff oy5-ay2-oy9-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy9-ay2-oy5)) """ then """ dihedral_coeff ay1-oy9-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy5 aat 0.0000 167.3000 103.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay1-oy9-ay2-oy5 bb13 0.0000 2.0433 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 103.0000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy9-ay1)) """ then """ dihedral_coeff oy6-ay2-oy9-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy9-ay1 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff oy6-ay2-oy9-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0128 """ """ dihedral_coeff oy6-ay2-oy9-ay1 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy6-ay2-oy9-ay1 bb13 0.0000 2.0128 2.0128 """ """ dihedral_coeff oy6-ay2-oy9-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy9-ay2-oy6)) """ then """ dihedral_coeff ay1-oy9-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy6 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay1-oy9-ay2-oy6 bb13 0.0000 2.0128 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy6-ay1)) """ then """ dihedral_coeff oy8-ay2-oy6-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy6-ay1 aat 0.0000 95.8000 103.0000 """ """ dihedral_coeff oy8-ay2-oy6-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0170 """ """ dihedral_coeff oy8-ay2-oy6-ay1 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy8-ay2-oy6-ay1 bb13 0.0000 2.0234 2.0170 """ """ dihedral_coeff oy8-ay2-oy6-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy6-ay2-oy8)) """ then """ dihedral_coeff ay1-oy6-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy8 aat 0.0000 95.8000 103.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay1-oy6-ay2-oy8 bb13 0.0000 2.0234 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 103.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy6-ay1)) """ then """ dihedral_coeff oy5-ay2-oy6-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy6-ay1 aat 0.0000 92.9000 103.0000 """ """ dihedral_coeff oy5-ay2-oy6-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0170 """ """ dihedral_coeff oy5-ay2-oy6-ay1 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy5-ay2-oy6-ay1 bb13 0.0000 2.0433 2.0170 """ """ dihedral_coeff oy5-ay2-oy6-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy6-ay2-oy5)) """ then """ dihedral_coeff ay1-oy6-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy5 aat 0.0000 92.9000 103.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay1-oy6-ay2-oy5 bb13 0.0000 2.0433 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 103.0000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy6-ay1)) """ then """ dihedral_coeff oy9-ay2-oy6-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy6-ay1 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff oy9-ay2-oy6-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0170 """ """ dihedral_coeff oy9-ay2-oy6-ay1 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy9-ay2-oy6-ay1 bb13 0.0000 2.0170 2.0170 """ """ dihedral_coeff oy9-ay2-oy6-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy6-ay2-oy9)) """ then """ dihedral_coeff ay1-oy6-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy9 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay1-oy6-ay2-oy9 bb13 0.0000 2.0170 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy7-ay1)) """ then """ dihedral_coeff oy1-sy1-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy7-ay1 aat 0.0000 110.0000 123.7000 """ """ dihedral_coeff oy1-sy1-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0212 """ """ dihedral_coeff oy1-sy1-oy7-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy1-sy1-oy7-ay1 bb13 0.0000 1.7262 2.0212 """ """ dihedral_coeff oy1-sy1-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 123.7000 """ if """ $(is_typelabel(dihedral,ay1-oy7-sy1-oy1)) """ then """ dihedral_coeff ay1-oy7-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-sy1-oy1 aat 0.0000 110.0000 123.7000 """ """ dihedral_coeff ay1-oy7-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy7-sy1-oy1 bb13 0.0000 1.7262 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 123.7000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy7-ay1)) """ then """ dihedral_coeff oy2-sy1-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy7-ay1 aat 0.0000 112.5000 123.7000 """ """ dihedral_coeff oy2-sy1-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0212 """ """ dihedral_coeff oy2-sy1-oy7-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy2-sy1-oy7-ay1 bb13 0.0000 1.7167 2.0212 """ """ dihedral_coeff oy2-sy1-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 123.7000 """ if """ $(is_typelabel(dihedral,ay1-oy7-sy1-oy2)) """ then """ dihedral_coeff ay1-oy7-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-sy1-oy2 aat 0.0000 112.5000 123.7000 """ """ dihedral_coeff ay1-oy7-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy7-sy1-oy2 bb13 0.0000 1.7167 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 123.7000 """ if """ $(is_typelabel(dihedral,oy7-sy1-oy1-sy2)) """ then """ dihedral_coeff oy7-sy1-oy1-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-sy1-oy1-sy2 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff oy7-sy1-oy1-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7283 """ """ dihedral_coeff oy7-sy1-oy1-sy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff oy7-sy1-oy1-sy2 bb13 0.0000 1.7315 1.7283 """ """ dihedral_coeff oy7-sy1-oy1-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,sy2-oy1-sy1-oy7)) """ then """ dihedral_coeff sy2-oy1-sy1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy1-sy1-oy7 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff sy2-oy1-sy1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy7 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff sy2-oy1-sy1-oy7 bb13 0.0000 1.7315 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy1-sy2)) """ then """ dihedral_coeff oy2-sy1-oy1-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy1-sy2 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff oy2-sy1-oy1-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 1.7283 """ """ dihedral_coeff oy2-sy1-oy1-sy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff oy2-sy1-oy1-sy2 bb13 0.0000 1.7167 1.7283 """ """ dihedral_coeff oy2-sy1-oy1-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,sy2-oy1-sy1-oy2)) """ then """ dihedral_coeff sy2-oy1-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy1-sy1-oy2 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff sy2-oy1-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff sy2-oy1-sy1-oy2 bb13 0.0000 1.7167 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,oy7-sy1-oy2-sy2)) """ then """ dihedral_coeff oy7-sy1-oy2-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-sy1-oy2-sy2 aat 0.0000 112.5000 139.9000 """ """ dihedral_coeff oy7-sy1-oy2-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy7-sy1-oy2-sy2 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff oy7-sy1-oy2-sy2 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy7-sy1-oy2-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 139.9000 """ if """ $(is_typelabel(dihedral,sy2-oy2-sy1-oy7)) """ then """ dihedral_coeff sy2-oy2-sy1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy2-sy1-oy7 aat 0.0000 112.5000 139.9000 """ """ dihedral_coeff sy2-oy2-sy1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy7 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff sy2-oy2-sy1-oy7 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 139.9000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy2-sy2)) """ then """ dihedral_coeff oy1-sy1-oy2-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy2-sy2 aat 0.0000 110.0000 139.9000 """ """ dihedral_coeff oy1-sy1-oy2-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 1.7230 """ """ dihedral_coeff oy1-sy1-oy2-sy2 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff oy1-sy1-oy2-sy2 bb13 0.0000 1.7262 1.7230 """ """ dihedral_coeff oy1-sy1-oy2-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 139.9000 """ if """ $(is_typelabel(dihedral,sy2-oy2-sy1-oy1)) """ then """ dihedral_coeff sy2-oy2-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy2-sy1-oy1 aat 0.0000 110.0000 139.9000 """ """ dihedral_coeff sy2-oy2-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff sy2-oy2-sy1-oy1 bb13 0.0000 1.7262 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 139.9000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy8-ay1)) """ then """ dihedral_coeff oy1-sy2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy8-ay1 aat 0.0000 110.2000 127.2000 """ """ dihedral_coeff oy1-sy2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0433 """ """ dihedral_coeff oy1-sy2-oy8-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy1-sy2-oy8-ay1 bb13 0.0000 1.7283 2.0433 """ """ dihedral_coeff oy1-sy2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 127.2000 """ if """ $(is_typelabel(dihedral,ay1-oy8-sy2-oy1)) """ then """ dihedral_coeff ay1-oy8-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-sy2-oy1 aat 0.0000 110.2000 127.2000 """ """ dihedral_coeff ay1-oy8-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy8-sy2-oy1 bb13 0.0000 1.7283 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy8-ay2)) """ then """ dihedral_coeff oy1-sy2-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy8-ay2 aat 0.0000 110.2000 123.8000 """ """ dihedral_coeff oy1-sy2-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0234 """ """ dihedral_coeff oy1-sy2-oy8-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy1-sy2-oy8-ay2 bb13 0.0000 1.7283 2.0234 """ """ dihedral_coeff oy1-sy2-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 123.8000 """ if """ $(is_typelabel(dihedral,ay2-oy8-sy2-oy1)) """ then """ dihedral_coeff ay2-oy8-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-sy2-oy1 aat 0.0000 110.2000 123.8000 """ """ dihedral_coeff ay2-oy8-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy8-sy2-oy1 bb13 0.0000 1.7283 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 123.8000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy8-ay1)) """ then """ dihedral_coeff oy3-sy2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy8-ay1 aat 0.0000 110.4000 127.2000 """ """ dihedral_coeff oy3-sy2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy3-sy2-oy8-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy3-sy2-oy8-ay1 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy3-sy2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 127.2000 """ if """ $(is_typelabel(dihedral,ay1-oy8-sy2-oy3)) """ then """ dihedral_coeff ay1-oy8-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-sy2-oy3 aat 0.0000 110.4000 127.2000 """ """ dihedral_coeff ay1-oy8-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy8-sy2-oy3 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 127.2000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy8-ay2)) """ then """ dihedral_coeff oy3-sy2-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy8-ay2 aat 0.0000 110.4000 123.8000 """ """ dihedral_coeff oy3-sy2-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy3-sy2-oy8-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy3-sy2-oy8-ay2 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy3-sy2-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 123.8000 """ if """ $(is_typelabel(dihedral,ay2-oy8-sy2-oy3)) """ then """ dihedral_coeff ay2-oy8-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-sy2-oy3 aat 0.0000 110.4000 123.8000 """ """ dihedral_coeff ay2-oy8-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy8-sy2-oy3 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 123.8000 """ if """ $(is_typelabel(dihedral,oy8-sy2-oy1-sy1)) """ then """ dihedral_coeff oy8-sy2-oy1-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-sy2-oy1-sy1 aat 0.0000 110.2000 128.8000 """ """ dihedral_coeff oy8-sy2-oy1-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7262 """ """ dihedral_coeff oy8-sy2-oy1-sy1 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff oy8-sy2-oy1-sy1 bb13 0.0000 1.7304 1.7262 """ """ dihedral_coeff oy8-sy2-oy1-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 128.8000 """ if """ $(is_typelabel(dihedral,sy1-oy1-sy2-oy8)) """ then """ dihedral_coeff sy1-oy1-sy2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy1-sy2-oy8 aat 0.0000 110.2000 128.8000 """ """ dihedral_coeff sy1-oy1-sy2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy8 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff sy1-oy1-sy2-oy8 bb13 0.0000 1.7304 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 128.8000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy1-sy1)) """ then """ dihedral_coeff oy3-sy2-oy1-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy1-sy1 aat 0.0000 107.3000 128.8000 """ """ dihedral_coeff oy3-sy2-oy1-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7262 """ """ dihedral_coeff oy3-sy2-oy1-sy1 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff oy3-sy2-oy1-sy1 bb13 0.0000 1.7230 1.7262 """ """ dihedral_coeff oy3-sy2-oy1-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.3000 128.8000 """ if """ $(is_typelabel(dihedral,sy1-oy1-sy2-oy3)) """ then """ dihedral_coeff sy1-oy1-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy1-sy2-oy3 aat 0.0000 107.3000 128.8000 """ """ dihedral_coeff sy1-oy1-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff sy1-oy1-sy2-oy3 bb13 0.0000 1.7230 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.3000 128.8000 """ if """ $(is_typelabel(dihedral,oy8-sy2-oy3-sy1)) """ then """ dihedral_coeff oy8-sy2-oy3-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-sy2-oy3-sy1 aat 0.0000 110.4000 128.2000 """ """ dihedral_coeff oy8-sy2-oy3-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7430 """ """ dihedral_coeff oy8-sy2-oy3-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy8-sy2-oy3-sy1 bb13 0.0000 1.7304 1.7430 """ """ dihedral_coeff oy8-sy2-oy3-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 128.2000 """ if """ $(is_typelabel(dihedral,sy1-oy3-sy2-oy8)) """ then """ dihedral_coeff sy1-oy3-sy2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy3-sy2-oy8 aat 0.0000 110.4000 128.2000 """ """ dihedral_coeff sy1-oy3-sy2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy8 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy3-sy2-oy8 bb13 0.0000 1.7304 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 128.2000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy3-sy1)) """ then """ dihedral_coeff oy1-sy2-oy3-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy3-sy1 aat 0.0000 107.3000 128.2000 """ """ dihedral_coeff oy1-sy2-oy3-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 1.7430 """ """ dihedral_coeff oy1-sy2-oy3-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy1-sy2-oy3-sy1 bb13 0.0000 1.7283 1.7430 """ """ dihedral_coeff oy1-sy2-oy3-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.3000 128.2000 """ if """ $(is_typelabel(dihedral,sy1-oy3-sy2-oy1)) """ then """ dihedral_coeff sy1-oy3-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy3-sy2-oy1 aat 0.0000 107.3000 128.2000 """ """ dihedral_coeff sy1-oy3-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy3-sy2-oy1 bb13 0.0000 1.7283 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.3000 128.2000 """ if """ $(is_typelabel(dihedral,oy7-sy1-oy3-sy2)) """ then """ dihedral_coeff oy7-sy1-oy3-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-sy1-oy3-sy2 aat 0.0000 110.3000 128.2000 """ """ dihedral_coeff oy7-sy1-oy3-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy7-sy1-oy3-sy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff oy7-sy1-oy3-sy2 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy7-sy1-oy3-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 128.2000 """ if """ $(is_typelabel(dihedral,sy2-oy3-sy1-oy7)) """ then """ dihedral_coeff sy2-oy3-sy1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy3-sy1-oy7 aat 0.0000 110.3000 128.2000 """ """ dihedral_coeff sy2-oy3-sy1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy7 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff sy2-oy3-sy1-oy7 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 128.2000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy3-sy2)) """ then """ dihedral_coeff oy2-sy1-oy3-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy3-sy2 aat 0.0000 106.7000 128.2000 """ """ dihedral_coeff oy2-sy1-oy3-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 1.7230 """ """ dihedral_coeff oy2-sy1-oy3-sy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff oy2-sy1-oy3-sy2 bb13 0.0000 1.7167 1.7230 """ """ dihedral_coeff oy2-sy1-oy3-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106.7000 128.2000 """ if """ $(is_typelabel(dihedral,sy2-oy3-sy1-oy2)) """ then """ dihedral_coeff sy2-oy3-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy3-sy1-oy2 aat 0.0000 106.7000 128.2000 """ """ dihedral_coeff sy2-oy3-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff sy2-oy3-sy1-oy2 bb13 0.0000 1.7167 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106.7000 128.2000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy7-ay2)) """ then """ dihedral_coeff oy3-sy1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy7-ay2 aat 0.0000 110.3000 127.5000 """ """ dihedral_coeff oy3-sy1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0412 """ """ dihedral_coeff oy3-sy1-oy7-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy3-sy1-oy7-ay2 bb13 0.0000 1.7430 2.0412 """ """ dihedral_coeff oy3-sy1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 127.5000 """ if """ $(is_typelabel(dihedral,ay2-oy7-sy1-oy3)) """ then """ dihedral_coeff ay2-oy7-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-sy1-oy3 aat 0.0000 110.3000 127.5000 """ """ dihedral_coeff ay2-oy7-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy7-sy1-oy3 bb13 0.0000 1.7430 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 127.5000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy7-ay1)) """ then """ dihedral_coeff oy3-sy1-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy7-ay1 aat 0.0000 110.3000 123.7000 """ """ dihedral_coeff oy3-sy1-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0212 """ """ dihedral_coeff oy3-sy1-oy7-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy3-sy1-oy7-ay1 bb13 0.0000 1.7430 2.0212 """ """ dihedral_coeff oy3-sy1-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 123.7000 """ if """ $(is_typelabel(dihedral,ay1-oy7-sy1-oy3)) """ then """ dihedral_coeff ay1-oy7-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-sy1-oy3 aat 0.0000 110.3000 123.7000 """ """ dihedral_coeff ay1-oy7-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy7-sy1-oy3 bb13 0.0000 1.7430 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 123.7000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy7-ay2)) """ then """ dihedral_coeff oy2-sy1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy7-ay2 aat 0.0000 112.5000 127.5000 """ """ dihedral_coeff oy2-sy1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0412 """ """ dihedral_coeff oy2-sy1-oy7-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy2-sy1-oy7-ay2 bb13 0.0000 1.7167 2.0412 """ """ dihedral_coeff oy2-sy1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 127.5000 """ if """ $(is_typelabel(dihedral,ay2-oy7-sy1-oy2)) """ then """ dihedral_coeff ay2-oy7-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-sy1-oy2 aat 0.0000 112.5000 127.5000 """ """ dihedral_coeff ay2-oy7-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy7-sy1-oy2 bb13 0.0000 1.7167 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 127.5000 """ if """ $(is_typelabel(dihedral,oy8-sy2-oy2-sy1)) """ then """ dihedral_coeff oy8-sy2-oy2-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-sy2-oy2-sy1 aat 0.0000 112.2000 139.9000 """ """ dihedral_coeff oy8-sy2-oy2-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7167 """ """ dihedral_coeff oy8-sy2-oy2-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy8-sy2-oy2-sy1 bb13 0.0000 1.7304 1.7167 """ """ dihedral_coeff oy8-sy2-oy2-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 139.9000 """ if """ $(is_typelabel(dihedral,sy1-oy2-sy2-oy8)) """ then """ dihedral_coeff sy1-oy2-sy2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy2-sy2-oy8 aat 0.0000 112.2000 139.9000 """ """ dihedral_coeff sy1-oy2-sy2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy8 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy2-sy2-oy8 bb13 0.0000 1.7304 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 139.9000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy2-sy1)) """ then """ dihedral_coeff oy1-sy2-oy2-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy2-sy1 aat 0.0000 107.0000 139.9000 """ """ dihedral_coeff oy1-sy2-oy2-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 1.7167 """ """ dihedral_coeff oy1-sy2-oy2-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy1-sy2-oy2-sy1 bb13 0.0000 1.7283 1.7167 """ """ dihedral_coeff oy1-sy2-oy2-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.9000 """ if """ $(is_typelabel(dihedral,sy1-oy2-sy2-oy1)) """ then """ dihedral_coeff sy1-oy2-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy2-sy2-oy1 aat 0.0000 107.0000 139.9000 """ """ dihedral_coeff sy1-oy2-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy2-sy2-oy1 bb13 0.0000 1.7283 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.9000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy2-sy1)) """ then """ dihedral_coeff oy3-sy2-oy2-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy2-sy1 aat 0.0000 109.6000 139.9000 """ """ dihedral_coeff oy3-sy2-oy2-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7167 """ """ dihedral_coeff oy3-sy2-oy2-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy3-sy2-oy2-sy1 bb13 0.0000 1.7230 1.7167 """ """ dihedral_coeff oy3-sy2-oy2-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.6000 139.9000 """ if """ $(is_typelabel(dihedral,sy1-oy2-sy2-oy3)) """ then """ dihedral_coeff sy1-oy2-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy2-sy2-oy3 aat 0.0000 109.6000 139.9000 """ """ dihedral_coeff sy1-oy2-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy2-sy2-oy3 bb13 0.0000 1.7230 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.6000 139.9000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy8-ay2)) """ then """ dihedral_coeff oy2-sy2-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy8-ay2 aat 0.0000 112.2000 123.8000 """ """ dihedral_coeff oy2-sy2-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy2-sy2-oy8-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy2-sy2-oy8-ay2 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy2-sy2-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 123.8000 """ if """ $(is_typelabel(dihedral,ay2-oy8-sy2-oy2)) """ then """ dihedral_coeff ay2-oy8-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-sy2-oy2 aat 0.0000 112.2000 123.8000 """ """ dihedral_coeff ay2-oy8-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy8-sy2-oy2 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 123.8000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy5-sy2)) """ then """ dihedral_coeff oy8-ay1-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy5-sy2 aat 0.0000 78.4000 123.8000 """ """ dihedral_coeff oy8-ay1-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7304 """ """ dihedral_coeff oy8-ay1-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy8-ay1-oy5-sy2 bb13 0.0000 2.0433 1.7304 """ """ dihedral_coeff oy8-ay1-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay1-oy8)) """ then """ dihedral_coeff sy2-oy5-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay1-oy8 aat 0.0000 78.4000 123.8000 """ """ dihedral_coeff sy2-oy5-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy5-ay1-oy8 bb13 0.0000 2.0433 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.8000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy5-sy2)) """ then """ dihedral_coeff oy4-ay1-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy5-sy2 aat 0.0000 92.8000 123.8000 """ """ dihedral_coeff oy4-ay1-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy4-ay1-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy4-ay1-oy5-sy2 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy4-ay1-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay1-oy4)) """ then """ dihedral_coeff sy2-oy5-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay1-oy4 aat 0.0000 92.8000 123.8000 """ """ dihedral_coeff sy2-oy5-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy5-ay1-oy4 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy5-sy2)) """ then """ dihedral_coeff oy9-ay1-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy5-sy2 aat 0.0000 95.8000 123.8000 """ """ dihedral_coeff oy9-ay1-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy9-ay1-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy9-ay1-oy5-sy2 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy9-ay1-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay1-oy9)) """ then """ dihedral_coeff sy2-oy5-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay1-oy9 aat 0.0000 95.8000 123.8000 """ """ dihedral_coeff sy2-oy5-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy5-ay1-oy9 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy4-sy1)) """ then """ dihedral_coeff oy8-ay1-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy4-sy1 aat 0.0000 98.2000 127.5000 """ """ dihedral_coeff oy8-ay1-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy8-ay1-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy8-ay1-oy4-sy1 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy8-ay1-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay1-oy8)) """ then """ dihedral_coeff sy1-oy4-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay1-oy8 aat 0.0000 98.2000 127.5000 """ """ dihedral_coeff sy1-oy4-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy4-ay1-oy8 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.5000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy4-sy1)) """ then """ dihedral_coeff oy5-ay1-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy4-sy1 aat 0.0000 92.8000 127.5000 """ """ dihedral_coeff oy5-ay1-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy5-ay1-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy5-ay1-oy4-sy1 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy5-ay1-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay1-oy5)) """ then """ dihedral_coeff sy1-oy4-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay1-oy5 aat 0.0000 92.8000 127.5000 """ """ dihedral_coeff sy1-oy4-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy4-ay1-oy5 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 127.5000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy4-sy1)) """ then """ dihedral_coeff oy9-ay1-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy4-sy1 aat 0.0000 167.1000 127.5000 """ """ dihedral_coeff oy9-ay1-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy9-ay1-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy9-ay1-oy4-sy1 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy9-ay1-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay1-oy9)) """ then """ dihedral_coeff sy1-oy4-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay1-oy9 aat 0.0000 167.1000 127.5000 """ """ dihedral_coeff sy1-oy4-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy4-ay1-oy9 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 127.5000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy1-sy2)) """ then """ dihedral_coeff oc24-sy1-oy1-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy1-sy2 aat 0.0000 109.5000 128.8000 """ """ dihedral_coeff oc24-sy1-oy1-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7283 """ """ dihedral_coeff oc24-sy1-oy1-sy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff oc24-sy1-oy1-sy2 bb13 0.0000 1.6800 1.7283 """ """ dihedral_coeff oc24-sy1-oy1-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.8000 """ if """ $(is_typelabel(dihedral,sy2-oy1-sy1-oc24)) """ then """ dihedral_coeff sy2-oy1-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy1-sy1-oc24 aat 0.0000 109.5000 128.8000 """ """ dihedral_coeff sy2-oy1-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff sy2-oy1-sy1-oc24 bb13 0.0000 1.6800 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.8000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy1-sy2)) """ then """ dihedral_coeff oy3-sy1-oy1-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy1-sy2 aat 0.0000 107.0000 128.8000 """ """ dihedral_coeff oy3-sy1-oy1-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 1.7283 """ """ dihedral_coeff oy3-sy1-oy1-sy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff oy3-sy1-oy1-sy2 bb13 0.0000 1.7430 1.7283 """ """ dihedral_coeff oy3-sy1-oy1-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.8000 """ if """ $(is_typelabel(dihedral,sy2-oy1-sy1-oy3)) """ then """ dihedral_coeff sy2-oy1-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy1-sy1-oy3 aat 0.0000 107.0000 128.8000 """ """ dihedral_coeff sy2-oy1-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff sy2-oy1-sy1-oy3 bb13 0.0000 1.7430 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.8000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy7-ay2)) """ then """ dihedral_coeff oy1-sy1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy7-ay2 aat 0.0000 110.0000 127.5000 """ """ dihedral_coeff oy1-sy1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0412 """ """ dihedral_coeff oy1-sy1-oy7-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy1-sy1-oy7-ay2 bb13 0.0000 1.7262 2.0412 """ """ dihedral_coeff oy1-sy1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 127.5000 """ if """ $(is_typelabel(dihedral,ay2-oy7-sy1-oy1)) """ then """ dihedral_coeff ay2-oy7-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-sy1-oy1 aat 0.0000 110.0000 127.5000 """ """ dihedral_coeff ay2-oy7-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy7-sy1-oy1 bb13 0.0000 1.7262 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 127.5000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy7-ay1)) """ then """ dihedral_coeff oc24-sy1-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy7-ay1 aat 0.0000 109.5000 123.7000 """ """ dihedral_coeff oc24-sy1-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0212 """ """ dihedral_coeff oc24-sy1-oy7-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oc24-sy1-oy7-ay1 bb13 0.0000 1.6800 2.0212 """ """ dihedral_coeff oc24-sy1-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.7000 """ if """ $(is_typelabel(dihedral,ay1-oy7-sy1-oc24)) """ then """ dihedral_coeff ay1-oy7-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-sy1-oc24 aat 0.0000 109.5000 123.7000 """ """ dihedral_coeff ay1-oy7-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy7-sy1-oc24 bb13 0.0000 1.6800 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.7000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy7-ay2)) """ then """ dihedral_coeff oc24-sy1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy7-ay2 aat 0.0000 109.5000 127.5000 """ """ dihedral_coeff oc24-sy1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0412 """ """ dihedral_coeff oc24-sy1-oy7-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oc24-sy1-oy7-ay2 bb13 0.0000 1.6800 2.0412 """ """ dihedral_coeff oc24-sy1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.5000 """ if """ $(is_typelabel(dihedral,ay2-oy7-sy1-oc24)) """ then """ dihedral_coeff ay2-oy7-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-sy1-oc24 aat 0.0000 109.5000 127.5000 """ """ dihedral_coeff ay2-oy7-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy7-sy1-oc24 bb13 0.0000 1.6800 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.5000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oc24-hoy)) """ then """ dihedral_coeff oy1-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy1-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 0.9450 """ """ dihedral_coeff oy1-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy1-sy1-oc24-hoy bb13 0.0000 1.7262 0.9450 """ """ dihedral_coeff oy1-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oy1)) """ then """ dihedral_coeff hoy-oc24-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy1 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oy1 bb13 0.0000 1.7262 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy7-sy1-oc24-hoy)) """ then """ dihedral_coeff oy7-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy7-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 0.9450 """ """ dihedral_coeff oy7-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy7-sy1-oc24-hoy bb13 0.0000 1.7315 0.9450 """ """ dihedral_coeff oy7-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oy7)) """ then """ dihedral_coeff hoy-oc24-sy1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy7 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy7 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oy7 bb13 0.0000 1.7315 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oc24-hoy)) """ then """ dihedral_coeff oy3-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy3-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 0.9450 """ """ dihedral_coeff oy3-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy3-sy1-oc24-hoy bb13 0.0000 1.7430 0.9450 """ """ dihedral_coeff oy3-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oy3)) """ then """ dihedral_coeff hoy-oc24-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy3 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oy3 bb13 0.0000 1.7430 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy3-sy2)) """ then """ dihedral_coeff oy1-sy1-oy3-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy3-sy2 aat 0.0000 107.0000 128.2000 """ """ dihedral_coeff oy1-sy1-oy3-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 1.7230 """ """ dihedral_coeff oy1-sy1-oy3-sy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff oy1-sy1-oy3-sy2 bb13 0.0000 1.7262 1.7230 """ """ dihedral_coeff oy1-sy1-oy3-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.2000 """ if """ $(is_typelabel(dihedral,sy2-oy3-sy1-oy1)) """ then """ dihedral_coeff sy2-oy3-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy3-sy1-oy1 aat 0.0000 107.0000 128.2000 """ """ dihedral_coeff sy2-oy3-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff sy2-oy3-sy1-oy1 bb13 0.0000 1.7262 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.2000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy3-sy2)) """ then """ dihedral_coeff oc24-sy1-oy3-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy3-sy2 aat 0.0000 109.5000 128.2000 """ """ dihedral_coeff oc24-sy1-oy3-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7230 """ """ dihedral_coeff oc24-sy1-oy3-sy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff oc24-sy1-oy3-sy2 bb13 0.0000 1.6800 1.7230 """ """ dihedral_coeff oc24-sy1-oy3-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.2000 """ if """ $(is_typelabel(dihedral,sy2-oy3-sy1-oc24)) """ then """ dihedral_coeff sy2-oy3-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy3-sy1-oc24 aat 0.0000 109.5000 128.2000 """ """ dihedral_coeff sy2-oy3-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff sy2-oy3-sy1-oc24 bb13 0.0000 1.6800 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.2000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy8-ay1)) """ then """ dihedral_coeff oc24-sy2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy8-ay1 aat 0.0000 109.5000 127.2000 """ """ dihedral_coeff oc24-sy2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0433 """ """ dihedral_coeff oc24-sy2-oy8-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oc24-sy2-oy8-ay1 bb13 0.0000 1.6800 2.0433 """ """ dihedral_coeff oc24-sy2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.2000 """ if """ $(is_typelabel(dihedral,ay1-oy8-sy2-oc24)) """ then """ dihedral_coeff ay1-oy8-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-sy2-oc24 aat 0.0000 109.5000 127.2000 """ """ dihedral_coeff ay1-oy8-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy8-sy2-oc24 bb13 0.0000 1.6800 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.2000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy8-ay2)) """ then """ dihedral_coeff oc24-sy2-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy8-ay2 aat 0.0000 109.5000 123.8000 """ """ dihedral_coeff oc24-sy2-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0234 """ """ dihedral_coeff oc24-sy2-oy8-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oc24-sy2-oy8-ay2 bb13 0.0000 1.6800 2.0234 """ """ dihedral_coeff oc24-sy2-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.8000 """ if """ $(is_typelabel(dihedral,ay2-oy8-sy2-oc24)) """ then """ dihedral_coeff ay2-oy8-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-sy2-oc24 aat 0.0000 109.5000 123.8000 """ """ dihedral_coeff ay2-oy8-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy8-sy2-oc24 bb13 0.0000 1.6800 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.8000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy8-ay1)) """ then """ dihedral_coeff oy2-sy2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy8-ay1 aat 0.0000 112.2000 127.2000 """ """ dihedral_coeff oy2-sy2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy2-sy2-oy8-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy2-sy2-oy8-ay1 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy2-sy2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 127.2000 """ if """ $(is_typelabel(dihedral,ay1-oy8-sy2-oy2)) """ then """ dihedral_coeff ay1-oy8-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-sy2-oy2 aat 0.0000 112.2000 127.2000 """ """ dihedral_coeff ay1-oy8-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy8-sy2-oy2 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy8-sy2-oc24-hoy)) """ then """ dihedral_coeff oy8-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy8-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 0.9450 """ """ dihedral_coeff oy8-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy8-sy2-oc24-hoy bb13 0.0000 1.7304 0.9450 """ """ dihedral_coeff oy8-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oy8)) """ then """ dihedral_coeff hoy-oc24-sy2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy8 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy8 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oy8 bb13 0.0000 1.7304 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oc24-hoy)) """ then """ dihedral_coeff oc24-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oc24-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 0.9450 """ """ dihedral_coeff oc24-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc24-sy2-oc24-hoy bb13 0.0000 1.6800 0.9450 """ """ dihedral_coeff oc24-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oc24)) """ then """ dihedral_coeff hoy-oc24-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oc24 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oc24 bb13 0.0000 1.6800 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oc24-hoy)) """ then """ dihedral_coeff oy2-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy2-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 0.9450 """ """ dihedral_coeff oy2-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy2-sy2-oc24-hoy bb13 0.0000 1.7230 0.9450 """ """ dihedral_coeff oy2-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oy2)) """ then """ dihedral_coeff hoy-oc24-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy2 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oy2 bb13 0.0000 1.7230 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy2-sy1)) """ then """ dihedral_coeff oc24-sy2-oy2-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy2-sy1 aat 0.0000 109.5000 139.9000 """ """ dihedral_coeff oc24-sy2-oy2-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7167 """ """ dihedral_coeff oc24-sy2-oy2-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oc24-sy2-oy2-sy1 bb13 0.0000 1.6800 1.7167 """ """ dihedral_coeff oc24-sy2-oy2-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 139.9000 """ if """ $(is_typelabel(dihedral,sy1-oy2-sy2-oc24)) """ then """ dihedral_coeff sy1-oy2-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy2-sy2-oc24 aat 0.0000 109.5000 139.9000 """ """ dihedral_coeff sy1-oy2-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy2-sy2-oc24 bb13 0.0000 1.6800 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 139.9000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy7-ay2)) """ then """ dihedral_coeff oy6-ay1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy7-ay2 aat 0.0000 95.6000 101.6000 """ """ dihedral_coeff oy6-ay1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0412 """ """ dihedral_coeff oy6-ay1-oy7-ay2 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy6-ay1-oy7-ay2 bb13 0.0000 2.0170 2.0412 """ """ dihedral_coeff oy6-ay1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy7-ay1-oy6)) """ then """ dihedral_coeff ay2-oy7-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-ay1-oy6 aat 0.0000 95.6000 101.6000 """ """ dihedral_coeff ay2-oy7-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay2-oy7-ay1-oy6 bb13 0.0000 2.0170 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy7-ay2)) """ then """ dihedral_coeff oy8-ay1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy7-ay2 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy8-ay1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0412 """ """ dihedral_coeff oy8-ay1-oy7-ay2 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy8-ay1-oy7-ay2 bb13 0.0000 2.0433 2.0412 """ """ dihedral_coeff oy8-ay1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy7-ay1-oy8)) """ then """ dihedral_coeff ay2-oy7-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-ay1-oy8 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay2-oy7-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay2-oy7-ay1-oy8 bb13 0.0000 2.0433 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy7-ay2)) """ then """ dihedral_coeff oy5-ay1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy7-ay2 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff oy5-ay1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0412 """ """ dihedral_coeff oy5-ay1-oy7-ay2 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy5-ay1-oy7-ay2 bb13 0.0000 2.0234 2.0412 """ """ dihedral_coeff oy5-ay1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy7-ay1-oy5)) """ then """ dihedral_coeff ay2-oy7-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-ay1-oy5 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff ay2-oy7-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay2-oy7-ay1-oy5 bb13 0.0000 2.0234 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy9-ay1)) """ then """ dihedral_coeff oy4-ay2-oy9-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy9-ay1 aat 0.0000 95.6000 103.0000 """ """ dihedral_coeff oy4-ay2-oy9-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0128 """ """ dihedral_coeff oy4-ay2-oy9-ay1 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy4-ay2-oy9-ay1 bb13 0.0000 2.0212 2.0128 """ """ dihedral_coeff oy4-ay2-oy9-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy9-ay2-oy4)) """ then """ dihedral_coeff ay1-oy9-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy4 aat 0.0000 95.6000 103.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay1-oy9-ay2-oy4 bb13 0.0000 2.0212 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 103.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy9-ay1)) """ then """ dihedral_coeff oy7-ay2-oy9-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy9-ay1 aat 0.0000 92.7000 103.0000 """ """ dihedral_coeff oy7-ay2-oy9-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0128 """ """ dihedral_coeff oy7-ay2-oy9-ay1 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy7-ay2-oy9-ay1 bb13 0.0000 2.0412 2.0128 """ """ dihedral_coeff oy7-ay2-oy9-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy9-ay2-oy7)) """ then """ dihedral_coeff ay1-oy9-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy7 aat 0.0000 92.7000 103.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay1-oy9-ay2-oy7 bb13 0.0000 2.0412 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 103.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy5-sy2)) """ then """ dihedral_coeff oy7-ay2-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy5-sy2 aat 0.0000 98.2000 127.2000 """ """ dihedral_coeff oy7-ay2-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy7-ay2-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy7-ay2-oy5-sy2 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy7-ay2-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay2-oy7)) """ then """ dihedral_coeff sy2-oy5-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay2-oy7 aat 0.0000 98.2000 127.2000 """ """ dihedral_coeff sy2-oy5-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy5-ay2-oy7 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy5-sy2)) """ then """ dihedral_coeff oy8-ay2-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy5-sy2 aat 0.0000 78.4000 127.2000 """ """ dihedral_coeff oy8-ay2-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7304 """ """ dihedral_coeff oy8-ay2-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy8-ay2-oy5-sy2 bb13 0.0000 2.0234 1.7304 """ """ dihedral_coeff oy8-ay2-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay2-oy8)) """ then """ dihedral_coeff sy2-oy5-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay2-oy8 aat 0.0000 78.4000 127.2000 """ """ dihedral_coeff sy2-oy5-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy5-ay2-oy8 bb13 0.0000 2.0234 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.2000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy5-sy2)) """ then """ dihedral_coeff oy9-ay2-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy5-sy2 aat 0.0000 167.3000 127.2000 """ """ dihedral_coeff oy9-ay2-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy9-ay2-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy9-ay2-oy5-sy2 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy9-ay2-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay2-oy9)) """ then """ dihedral_coeff sy2-oy5-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay2-oy9 aat 0.0000 167.3000 127.2000 """ """ dihedral_coeff sy2-oy5-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy5-ay2-oy9 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 127.2000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy5-sy2)) """ then """ dihedral_coeff oy4-ay2-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy5-sy2 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff oy4-ay2-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy4-ay2-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy4-ay2-oy5-sy2 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy4-ay2-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay2-oy4)) """ then """ dihedral_coeff sy2-oy5-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay2-oy4 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff sy2-oy5-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy5-ay2-oy4 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy5-sy2)) """ then """ dihedral_coeff oy6-ay2-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy5-sy2 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff oy6-ay2-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy6-ay2-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy6-ay2-oy5-sy2 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy6-ay2-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay2-oy6)) """ then """ dihedral_coeff sy2-oy5-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay2-oy6 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff sy2-oy5-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy5-ay2-oy6 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy4-sy1)) """ then """ dihedral_coeff oy7-ay2-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy4-sy1 aat 0.0000 78.4000 123.7000 """ """ dihedral_coeff oy7-ay2-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7315 """ """ dihedral_coeff oy7-ay2-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy7-ay2-oy4-sy1 bb13 0.0000 2.0412 1.7315 """ """ dihedral_coeff oy7-ay2-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay2-oy7)) """ then """ dihedral_coeff sy1-oy4-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay2-oy7 aat 0.0000 78.4000 123.7000 """ """ dihedral_coeff sy1-oy4-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy4-ay2-oy7 bb13 0.0000 2.0412 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.7000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy4-sy1)) """ then """ dihedral_coeff oy8-ay2-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy4-sy1 aat 0.0000 166.7000 123.7000 """ """ dihedral_coeff oy8-ay2-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy8-ay2-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy8-ay2-oy4-sy1 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy8-ay2-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay2-oy8)) """ then """ dihedral_coeff sy1-oy4-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay2-oy8 aat 0.0000 166.7000 123.7000 """ """ dihedral_coeff sy1-oy4-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy4-ay2-oy8 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.7000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy4-sy1)) """ then """ dihedral_coeff oy9-ay2-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy4-sy1 aat 0.0000 95.6000 123.7000 """ """ dihedral_coeff oy9-ay2-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy9-ay2-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy9-ay2-oy4-sy1 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy9-ay2-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay2-oy9)) """ then """ dihedral_coeff sy1-oy4-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay2-oy9 aat 0.0000 95.6000 123.7000 """ """ dihedral_coeff sy1-oy4-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy4-ay2-oy9 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 123.7000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy4-sy1)) """ then """ dihedral_coeff oy5-ay2-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy4-sy1 aat 0.0000 92.9000 123.7000 """ """ dihedral_coeff oy5-ay2-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy5-ay2-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy5-ay2-oy4-sy1 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy5-ay2-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay2-oy5)) """ then """ dihedral_coeff sy1-oy4-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay2-oy5 aat 0.0000 92.9000 123.7000 """ """ dihedral_coeff sy1-oy4-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy4-ay2-oy5 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 123.7000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy4-sy1)) """ then """ dihedral_coeff oy6-ay2-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy4-sy1 aat 0.0000 94.7000 123.7000 """ """ dihedral_coeff oy6-ay2-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy6-ay2-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy6-ay2-oy4-sy1 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy6-ay2-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay2-oy6)) """ then """ dihedral_coeff sy1-oy4-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay2-oy6 aat 0.0000 94.7000 123.7000 """ """ dihedral_coeff sy1-oy4-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy4-ay2-oy6 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 123.7000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy6-hoy)) """ then """ dihedral_coeff oy7-ay2-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy6-hoy aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff oy7-ay2-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy7-ay2-oy6-hoy bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay2-oy7)) """ then """ dihedral_coeff hoy-oy6-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy7 aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy6-ay2-oy7 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy6-ay1)) """ then """ dihedral_coeff oy7-ay2-oy6-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy6-ay1 aat 0.0000 167.1000 103.0000 """ """ dihedral_coeff oy7-ay2-oy6-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0170 """ """ dihedral_coeff oy7-ay2-oy6-ay1 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy7-ay2-oy6-ay1 bb13 0.0000 2.0412 2.0170 """ """ dihedral_coeff oy7-ay2-oy6-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy6-ay2-oy7)) """ then """ dihedral_coeff ay1-oy6-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy7 aat 0.0000 167.1000 103.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay1-oy6-ay2-oy7 bb13 0.0000 2.0412 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 103.0000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy6-hoy)) """ then """ dihedral_coeff oy8-ay2-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy6-hoy aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff oy8-ay2-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy8-ay2-oy6-hoy bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay2-oy8)) """ then """ dihedral_coeff hoy-oy6-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy8 aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy6-ay2-oy8 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy6-hoy)) """ then """ dihedral_coeff oy9-ay2-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy6-hoy aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy9-ay2-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy9-ay2-oy6-hoy bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay2-oy9)) """ then """ dihedral_coeff hoy-oy6-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy9 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy6-ay2-oy9 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy6-hoy)) """ then """ dihedral_coeff oy5-ay2-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy6-hoy aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy5-ay2-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy5-ay2-oy6-hoy bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay2-oy5)) """ then """ dihedral_coeff hoy-oy6-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy5 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy6-ay2-oy5 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy6-hoy)) """ then """ dihedral_coeff oy4-ay2-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy6-hoy aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff oy4-ay2-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy4-ay2-oy6-hoy bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay2-oy4)) """ then """ dihedral_coeff hoy-oy6-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy4 aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy6-ay2-oy4 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy6-ay1)) """ then """ dihedral_coeff oy4-ay2-oy6-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy6-ay1 aat 0.0000 94.7000 103.0000 """ """ dihedral_coeff oy4-ay2-oy6-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0170 """ """ dihedral_coeff oy4-ay2-oy6-ay1 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy4-ay2-oy6-ay1 bb13 0.0000 2.0212 2.0170 """ """ dihedral_coeff oy4-ay2-oy6-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy6-ay2-oy4)) """ then """ dihedral_coeff ay1-oy6-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy4 aat 0.0000 94.7000 103.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay1-oy6-ay2-oy4 bb13 0.0000 2.0212 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 103.0000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy4-ay1)) """ then """ dihedral_coeff oy2-sy1-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy4-ay1 aat 0.0000 112.5000 127.5000 """ """ dihedral_coeff oy2-sy1-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0412 """ """ dihedral_coeff oy2-sy1-oy4-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy2-sy1-oy4-ay1 bb13 0.0000 1.7167 2.0412 """ """ dihedral_coeff oy2-sy1-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 127.5000 """ if """ $(is_typelabel(dihedral,ay1-oy4-sy1-oy2)) """ then """ dihedral_coeff ay1-oy4-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-sy1-oy2 aat 0.0000 112.5000 127.5000 """ """ dihedral_coeff ay1-oy4-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy4-sy1-oy2 bb13 0.0000 1.7167 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 127.5000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy4-ay1)) """ then """ dihedral_coeff oy3-sy1-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy4-ay1 aat 0.0000 110.3000 127.5000 """ """ dihedral_coeff oy3-sy1-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0412 """ """ dihedral_coeff oy3-sy1-oy4-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy3-sy1-oy4-ay1 bb13 0.0000 1.7430 2.0412 """ """ dihedral_coeff oy3-sy1-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 127.5000 """ if """ $(is_typelabel(dihedral,ay1-oy4-sy1-oy3)) """ then """ dihedral_coeff ay1-oy4-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-sy1-oy3 aat 0.0000 110.3000 127.5000 """ """ dihedral_coeff ay1-oy4-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy4-sy1-oy3 bb13 0.0000 1.7430 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 127.5000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy4-ay1)) """ then """ dihedral_coeff oc24-sy1-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy4-ay1 aat 0.0000 109.5000 127.5000 """ """ dihedral_coeff oc24-sy1-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0412 """ """ dihedral_coeff oc24-sy1-oy4-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oc24-sy1-oy4-ay1 bb13 0.0000 1.6800 2.0412 """ """ dihedral_coeff oc24-sy1-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.5000 """ if """ $(is_typelabel(dihedral,ay1-oy4-sy1-oc24)) """ then """ dihedral_coeff ay1-oy4-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-sy1-oc24 aat 0.0000 109.5000 127.5000 """ """ dihedral_coeff ay1-oy4-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy4-sy1-oc24 bb13 0.0000 1.6800 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.5000 """ if """ $(is_typelabel(dihedral,oy4-sy1-oy2-sy2)) """ then """ dihedral_coeff oy4-sy1-oy2-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-sy1-oy2-sy2 aat 0.0000 112.5000 139.9000 """ """ dihedral_coeff oy4-sy1-oy2-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy4-sy1-oy2-sy2 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff oy4-sy1-oy2-sy2 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy4-sy1-oy2-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 139.9000 """ if """ $(is_typelabel(dihedral,sy2-oy2-sy1-oy4)) """ then """ dihedral_coeff sy2-oy2-sy1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy2-sy1-oy4 aat 0.0000 112.5000 139.9000 """ """ dihedral_coeff sy2-oy2-sy1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy4 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff sy2-oy2-sy1-oy4 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 139.9000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy2-sy2)) """ then """ dihedral_coeff oy3-sy1-oy2-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy2-sy2 aat 0.0000 106.7000 139.9000 """ """ dihedral_coeff oy3-sy1-oy2-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 1.7230 """ """ dihedral_coeff oy3-sy1-oy2-sy2 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff oy3-sy1-oy2-sy2 bb13 0.0000 1.7430 1.7230 """ """ dihedral_coeff oy3-sy1-oy2-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106.7000 139.9000 """ if """ $(is_typelabel(dihedral,sy2-oy2-sy1-oy3)) """ then """ dihedral_coeff sy2-oy2-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy2-sy1-oy3 aat 0.0000 106.7000 139.9000 """ """ dihedral_coeff sy2-oy2-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff sy2-oy2-sy1-oy3 bb13 0.0000 1.7430 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106.7000 139.9000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy2-sy2)) """ then """ dihedral_coeff oc24-sy1-oy2-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy2-sy2 aat 0.0000 109.5000 139.9000 """ """ dihedral_coeff oc24-sy1-oy2-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7230 """ """ dihedral_coeff oc24-sy1-oy2-sy2 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff oc24-sy1-oy2-sy2 bb13 0.0000 1.6800 1.7230 """ """ dihedral_coeff oc24-sy1-oy2-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 139.9000 """ if """ $(is_typelabel(dihedral,sy2-oy2-sy1-oc24)) """ then """ dihedral_coeff sy2-oy2-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy2-sy1-oc24 aat 0.0000 109.5000 139.9000 """ """ dihedral_coeff sy2-oy2-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff sy2-oy2-sy1-oc24 bb13 0.0000 1.6800 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 139.9000 """ if """ $(is_typelabel(dihedral,oy4-sy1-oy3-sy2)) """ then """ dihedral_coeff oy4-sy1-oy3-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-sy1-oy3-sy2 aat 0.0000 110.3000 128.2000 """ """ dihedral_coeff oy4-sy1-oy3-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy4-sy1-oy3-sy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff oy4-sy1-oy3-sy2 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy4-sy1-oy3-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 128.2000 """ if """ $(is_typelabel(dihedral,sy2-oy3-sy1-oy4)) """ then """ dihedral_coeff sy2-oy3-sy1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy3-sy1-oy4 aat 0.0000 110.3000 128.2000 """ """ dihedral_coeff sy2-oy3-sy1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy4 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff sy2-oy3-sy1-oy4 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 128.2000 """ if """ $(is_typelabel(dihedral,oy4-sy1-oc24-hoy)) """ then """ dihedral_coeff oy4-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy4-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 0.9450 """ """ dihedral_coeff oy4-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy4-sy1-oc24-hoy bb13 0.0000 1.7315 0.9450 """ """ dihedral_coeff oy4-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oy4)) """ then """ dihedral_coeff hoy-oc24-sy1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy4 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy4 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oy4 bb13 0.0000 1.7315 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oc24-hoy)) """ then """ dihedral_coeff oy2-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy2-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 0.9450 """ """ dihedral_coeff oy2-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy2-sy1-oc24-hoy bb13 0.0000 1.7167 0.9450 """ """ dihedral_coeff oy2-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oy2)) """ then """ dihedral_coeff hoy-oc24-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy2 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oy2 bb13 0.0000 1.7167 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy5-ay2)) """ then """ dihedral_coeff oy1-sy2-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy5-ay2 aat 0.0000 110.2000 127.2000 """ """ dihedral_coeff oy1-sy2-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0433 """ """ dihedral_coeff oy1-sy2-oy5-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy1-sy2-oy5-ay2 bb13 0.0000 1.7283 2.0433 """ """ dihedral_coeff oy1-sy2-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 127.2000 """ if """ $(is_typelabel(dihedral,ay2-oy5-sy2-oy1)) """ then """ dihedral_coeff ay2-oy5-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-sy2-oy1 aat 0.0000 110.2000 127.2000 """ """ dihedral_coeff ay2-oy5-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy5-sy2-oy1 bb13 0.0000 1.7283 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy5-ay1)) """ then """ dihedral_coeff oy1-sy2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy5-ay1 aat 0.0000 110.2000 123.8000 """ """ dihedral_coeff oy1-sy2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0234 """ """ dihedral_coeff oy1-sy2-oy5-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy1-sy2-oy5-ay1 bb13 0.0000 1.7283 2.0234 """ """ dihedral_coeff oy1-sy2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 123.8000 """ if """ $(is_typelabel(dihedral,ay1-oy5-sy2-oy1)) """ then """ dihedral_coeff ay1-oy5-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-sy2-oy1 aat 0.0000 110.2000 123.8000 """ """ dihedral_coeff ay1-oy5-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy5-sy2-oy1 bb13 0.0000 1.7283 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 123.8000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy5-ay2)) """ then """ dihedral_coeff oy3-sy2-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy5-ay2 aat 0.0000 110.4000 127.2000 """ """ dihedral_coeff oy3-sy2-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy3-sy2-oy5-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy3-sy2-oy5-ay2 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy3-sy2-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 127.2000 """ if """ $(is_typelabel(dihedral,ay2-oy5-sy2-oy3)) """ then """ dihedral_coeff ay2-oy5-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-sy2-oy3 aat 0.0000 110.4000 127.2000 """ """ dihedral_coeff ay2-oy5-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy5-sy2-oy3 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 127.2000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy5-ay1)) """ then """ dihedral_coeff oy3-sy2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy5-ay1 aat 0.0000 110.4000 123.8000 """ """ dihedral_coeff oy3-sy2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy3-sy2-oy5-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy3-sy2-oy5-ay1 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy3-sy2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 123.8000 """ if """ $(is_typelabel(dihedral,ay1-oy5-sy2-oy3)) """ then """ dihedral_coeff ay1-oy5-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-sy2-oy3 aat 0.0000 110.4000 123.8000 """ """ dihedral_coeff ay1-oy5-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy5-sy2-oy3 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 123.8000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy5-ay2)) """ then """ dihedral_coeff oy2-sy2-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy5-ay2 aat 0.0000 112.2000 127.2000 """ """ dihedral_coeff oy2-sy2-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy2-sy2-oy5-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy2-sy2-oy5-ay2 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy2-sy2-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 127.2000 """ if """ $(is_typelabel(dihedral,ay2-oy5-sy2-oy2)) """ then """ dihedral_coeff ay2-oy5-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-sy2-oy2 aat 0.0000 112.2000 127.2000 """ """ dihedral_coeff ay2-oy5-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy5-sy2-oy2 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy5-ay1)) """ then """ dihedral_coeff oy2-sy2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy5-ay1 aat 0.0000 112.2000 123.8000 """ """ dihedral_coeff oy2-sy2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy2-sy2-oy5-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy2-sy2-oy5-ay1 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy2-sy2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 123.8000 """ if """ $(is_typelabel(dihedral,ay1-oy5-sy2-oy2)) """ then """ dihedral_coeff ay1-oy5-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-sy2-oy2 aat 0.0000 112.2000 123.8000 """ """ dihedral_coeff ay1-oy5-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy5-sy2-oy2 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 123.8000 """ if """ $(is_typelabel(dihedral,oy5-sy2-oy1-sy1)) """ then """ dihedral_coeff oy5-sy2-oy1-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-sy2-oy1-sy1 aat 0.0000 110.2000 128.8000 """ """ dihedral_coeff oy5-sy2-oy1-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7262 """ """ dihedral_coeff oy5-sy2-oy1-sy1 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff oy5-sy2-oy1-sy1 bb13 0.0000 1.7304 1.7262 """ """ dihedral_coeff oy5-sy2-oy1-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 128.8000 """ if """ $(is_typelabel(dihedral,sy1-oy1-sy2-oy5)) """ then """ dihedral_coeff sy1-oy1-sy2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy1-sy2-oy5 aat 0.0000 110.2000 128.8000 """ """ dihedral_coeff sy1-oy1-sy2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy5 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff sy1-oy1-sy2-oy5 bb13 0.0000 1.7304 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 128.8000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy1-sy1)) """ then """ dihedral_coeff oy2-sy2-oy1-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy1-sy1 aat 0.0000 107.0000 128.8000 """ """ dihedral_coeff oy2-sy2-oy1-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7262 """ """ dihedral_coeff oy2-sy2-oy1-sy1 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff oy2-sy2-oy1-sy1 bb13 0.0000 1.7230 1.7262 """ """ dihedral_coeff oy2-sy2-oy1-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.8000 """ if """ $(is_typelabel(dihedral,sy1-oy1-sy2-oy2)) """ then """ dihedral_coeff sy1-oy1-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy1-sy2-oy2 aat 0.0000 107.0000 128.8000 """ """ dihedral_coeff sy1-oy1-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff sy1-oy1-sy2-oy2 bb13 0.0000 1.7230 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.8000 """ if """ $(is_typelabel(dihedral,oy5-sy2-oy3-sy1)) """ then """ dihedral_coeff oy5-sy2-oy3-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-sy2-oy3-sy1 aat 0.0000 110.4000 128.2000 """ """ dihedral_coeff oy5-sy2-oy3-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7430 """ """ dihedral_coeff oy5-sy2-oy3-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy5-sy2-oy3-sy1 bb13 0.0000 1.7304 1.7430 """ """ dihedral_coeff oy5-sy2-oy3-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 128.2000 """ if """ $(is_typelabel(dihedral,sy1-oy3-sy2-oy5)) """ then """ dihedral_coeff sy1-oy3-sy2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy3-sy2-oy5 aat 0.0000 110.4000 128.2000 """ """ dihedral_coeff sy1-oy3-sy2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy5 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy3-sy2-oy5 bb13 0.0000 1.7304 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 128.2000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy3-sy1)) """ then """ dihedral_coeff oy2-sy2-oy3-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy3-sy1 aat 0.0000 109.6000 128.2000 """ """ dihedral_coeff oy2-sy2-oy3-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7430 """ """ dihedral_coeff oy2-sy2-oy3-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy2-sy2-oy3-sy1 bb13 0.0000 1.7230 1.7430 """ """ dihedral_coeff oy2-sy2-oy3-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.6000 128.2000 """ if """ $(is_typelabel(dihedral,sy1-oy3-sy2-oy2)) """ then """ dihedral_coeff sy1-oy3-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy3-sy2-oy2 aat 0.0000 109.6000 128.2000 """ """ dihedral_coeff sy1-oy3-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy3-sy2-oy2 bb13 0.0000 1.7230 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.6000 128.2000 """ if """ $(is_typelabel(dihedral,oy5-sy2-oy2-sy1)) """ then """ dihedral_coeff oy5-sy2-oy2-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-sy2-oy2-sy1 aat 0.0000 112.2000 139.9000 """ """ dihedral_coeff oy5-sy2-oy2-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7167 """ """ dihedral_coeff oy5-sy2-oy2-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy5-sy2-oy2-sy1 bb13 0.0000 1.7304 1.7167 """ """ dihedral_coeff oy5-sy2-oy2-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 139.9000 """ if """ $(is_typelabel(dihedral,sy1-oy2-sy2-oy5)) """ then """ dihedral_coeff sy1-oy2-sy2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy2-sy2-oy5 aat 0.0000 112.2000 139.9000 """ """ dihedral_coeff sy1-oy2-sy2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy5 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy2-sy2-oy5 bb13 0.0000 1.7304 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 139.9000 """ if """ $(is_typelabel(dihedral,oy4-sy1-oy1-sy2)) """ then """ dihedral_coeff oy4-sy1-oy1-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-sy1-oy1-sy2 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff oy4-sy1-oy1-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7283 """ """ dihedral_coeff oy4-sy1-oy1-sy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff oy4-sy1-oy1-sy2 bb13 0.0000 1.7315 1.7283 """ """ dihedral_coeff oy4-sy1-oy1-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,sy2-oy1-sy1-oy4)) """ then """ dihedral_coeff sy2-oy1-sy1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy1-sy1-oy4 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff sy2-oy1-sy1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy4 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff sy2-oy1-sy1-oy4 bb13 0.0000 1.7315 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy5-sy2)) """ then """ dihedral_coeff oy6-ay1-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy5-sy2 aat 0.0000 94.8000 123.8000 """ """ dihedral_coeff oy6-ay1-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy6-ay1-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy6-ay1-oy5-sy2 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy6-ay1-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay1-oy6)) """ then """ dihedral_coeff sy2-oy5-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay1-oy6 aat 0.0000 94.8000 123.8000 """ """ dihedral_coeff sy2-oy5-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy5-ay1-oy6 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy5-sy2)) """ then """ dihedral_coeff oy7-ay1-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy5-sy2 aat 0.0000 166.7000 123.8000 """ """ dihedral_coeff oy7-ay1-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy7-ay1-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy7-ay1-oy5-sy2 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy7-ay1-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay1-oy7)) """ then """ dihedral_coeff sy2-oy5-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay1-oy7 aat 0.0000 166.7000 123.8000 """ """ dihedral_coeff sy2-oy5-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy5-ay1-oy7 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.8000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy6-hoy)) """ then """ dihedral_coeff oy9-ay1-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy6-hoy aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy9-ay1-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy9-ay1-oy6-hoy bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay1-oy9)) """ then """ dihedral_coeff hoy-oy6-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy9 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy6-ay1-oy9 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy6-hoy)) """ then """ dihedral_coeff oy5-ay1-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy6-hoy aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff oy5-ay1-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy5-ay1-oy6-hoy bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay1-oy5)) """ then """ dihedral_coeff hoy-oy6-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy5 aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy6-ay1-oy5 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy6-hoy)) """ then """ dihedral_coeff oy8-ay1-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy6-hoy aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff oy8-ay1-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy8-ay1-oy6-hoy bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay1-oy8)) """ then """ dihedral_coeff hoy-oy6-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy8 aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy6-ay1-oy8 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy6-hoy)) """ then """ dihedral_coeff oy4-ay1-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy6-hoy aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff oy4-ay1-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy4-ay1-oy6-hoy bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay1-oy4)) """ then """ dihedral_coeff hoy-oy6-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy4 aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy6-ay1-oy4 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy6-hoy)) """ then """ dihedral_coeff oy7-ay1-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy6-hoy aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff oy7-ay1-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy7-ay1-oy6-hoy bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay1-oy7)) """ then """ dihedral_coeff hoy-oy6-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy7 aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy6-ay1-oy7 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy4-ay2)) """ then """ dihedral_coeff oy9-ay1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy4-ay2 aat 0.0000 167.1000 101.6000 """ """ dihedral_coeff oy9-ay1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0212 """ """ dihedral_coeff oy9-ay1-oy4-ay2 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy9-ay1-oy4-ay2 bb13 0.0000 2.0128 2.0212 """ """ dihedral_coeff oy9-ay1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy4-ay1-oy9)) """ then """ dihedral_coeff ay2-oy4-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-ay1-oy9 aat 0.0000 167.1000 101.6000 """ """ dihedral_coeff ay2-oy4-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay2-oy4-ay1-oy9 bb13 0.0000 2.0128 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy4-ay2)) """ then """ dihedral_coeff oy5-ay1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy4-ay2 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff oy5-ay1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0212 """ """ dihedral_coeff oy5-ay1-oy4-ay2 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy5-ay1-oy4-ay2 bb13 0.0000 2.0234 2.0212 """ """ dihedral_coeff oy5-ay1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy4-ay1-oy5)) """ then """ dihedral_coeff ay2-oy4-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-ay1-oy5 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff ay2-oy4-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay2-oy4-ay1-oy5 bb13 0.0000 2.0234 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy4-ay2)) """ then """ dihedral_coeff oy6-ay1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy4-ay2 aat 0.0000 92.7000 101.6000 """ """ dihedral_coeff oy6-ay1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0212 """ """ dihedral_coeff oy6-ay1-oy4-ay2 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy6-ay1-oy4-ay2 bb13 0.0000 2.0170 2.0212 """ """ dihedral_coeff oy6-ay1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy4-ay1-oy6)) """ then """ dihedral_coeff ay2-oy4-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-ay1-oy6 aat 0.0000 92.7000 101.6000 """ """ dihedral_coeff ay2-oy4-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay2-oy4-ay1-oy6 bb13 0.0000 2.0170 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy4-sy1)) """ then """ dihedral_coeff oy6-ay1-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy4-sy1 aat 0.0000 92.7000 127.5000 """ """ dihedral_coeff oy6-ay1-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy6-ay1-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy6-ay1-oy4-sy1 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy6-ay1-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay1-oy6)) """ then """ dihedral_coeff sy1-oy4-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay1-oy6 aat 0.0000 92.7000 127.5000 """ """ dihedral_coeff sy1-oy4-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy4-ay1-oy6 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 127.5000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy4-ay2)) """ then """ dihedral_coeff oy8-ay1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy4-ay2 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff oy8-ay1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0212 """ """ dihedral_coeff oy8-ay1-oy4-ay2 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy8-ay1-oy4-ay2 bb13 0.0000 2.0433 2.0212 """ """ dihedral_coeff oy8-ay1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy4-ay1-oy8)) """ then """ dihedral_coeff ay2-oy4-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-ay1-oy8 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff ay2-oy4-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay2-oy4-ay1-oy8 bb13 0.0000 2.0433 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy4-sy1)) """ then """ dihedral_coeff oy7-ay1-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy4-sy1 aat 0.0000 78.4000 127.5000 """ """ dihedral_coeff oy7-ay1-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7315 """ """ dihedral_coeff oy7-ay1-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy7-ay1-oy4-sy1 bb13 0.0000 2.0212 1.7315 """ """ dihedral_coeff oy7-ay1-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay1-oy7)) """ then """ dihedral_coeff sy1-oy4-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay1-oy7 aat 0.0000 78.4000 127.5000 """ """ dihedral_coeff sy1-oy4-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy4-ay1-oy7 bb13 0.0000 2.0212 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.5000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy7-ay2)) """ then """ dihedral_coeff oy9-ay1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy7-ay2 aat 0.0000 94.7000 101.6000 """ """ dihedral_coeff oy9-ay1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0412 """ """ dihedral_coeff oy9-ay1-oy7-ay2 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy9-ay1-oy7-ay2 bb13 0.0000 2.0128 2.0412 """ """ dihedral_coeff oy9-ay1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy7-ay1-oy9)) """ then """ dihedral_coeff ay2-oy7-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-ay1-oy9 aat 0.0000 94.7000 101.6000 """ """ dihedral_coeff ay2-oy7-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay2-oy7-ay1-oy9 bb13 0.0000 2.0128 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy4-ay2)) """ then """ dihedral_coeff oy1-sy1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy4-ay2 aat 0.0000 110.0000 123.7000 """ """ dihedral_coeff oy1-sy1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0212 """ """ dihedral_coeff oy1-sy1-oy4-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy1-sy1-oy4-ay2 bb13 0.0000 1.7262 2.0212 """ """ dihedral_coeff oy1-sy1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 123.7000 """ if """ $(is_typelabel(dihedral,ay2-oy4-sy1-oy1)) """ then """ dihedral_coeff ay2-oy4-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-sy1-oy1 aat 0.0000 110.0000 123.7000 """ """ dihedral_coeff ay2-oy4-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy4-sy1-oy1 bb13 0.0000 1.7262 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 123.7000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy4-ay2)) """ then """ dihedral_coeff oy2-sy1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy4-ay2 aat 0.0000 112.5000 123.7000 """ """ dihedral_coeff oy2-sy1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0212 """ """ dihedral_coeff oy2-sy1-oy4-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy2-sy1-oy4-ay2 bb13 0.0000 1.7167 2.0212 """ """ dihedral_coeff oy2-sy1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 123.7000 """ if """ $(is_typelabel(dihedral,ay2-oy4-sy1-oy2)) """ then """ dihedral_coeff ay2-oy4-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-sy1-oy2 aat 0.0000 112.5000 123.7000 """ """ dihedral_coeff ay2-oy4-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy4-sy1-oy2 bb13 0.0000 1.7167 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 123.7000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy4-ay2)) """ then """ dihedral_coeff oc24-sy1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy4-ay2 aat 0.0000 109.5000 123.7000 """ """ dihedral_coeff oc24-sy1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0212 """ """ dihedral_coeff oc24-sy1-oy4-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oc24-sy1-oy4-ay2 bb13 0.0000 1.6800 2.0212 """ """ dihedral_coeff oc24-sy1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.7000 """ if """ $(is_typelabel(dihedral,ay2-oy4-sy1-oc24)) """ then """ dihedral_coeff ay2-oy4-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-sy1-oc24 aat 0.0000 109.5000 123.7000 """ """ dihedral_coeff ay2-oy4-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy4-sy1-oc24 bb13 0.0000 1.6800 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.7000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy5-ay1)) """ then """ dihedral_coeff oc24-sy2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy5-ay1 aat 0.0000 109.5000 123.8000 """ """ dihedral_coeff oc24-sy2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0234 """ """ dihedral_coeff oc24-sy2-oy5-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oc24-sy2-oy5-ay1 bb13 0.0000 1.6800 2.0234 """ """ dihedral_coeff oc24-sy2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.8000 """ if """ $(is_typelabel(dihedral,ay1-oy5-sy2-oc24)) """ then """ dihedral_coeff ay1-oy5-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-sy2-oc24 aat 0.0000 109.5000 123.8000 """ """ dihedral_coeff ay1-oy5-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy5-sy2-oc24 bb13 0.0000 1.6800 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.8000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy5-ay2)) """ then """ dihedral_coeff oc24-sy2-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy5-ay2 aat 0.0000 109.5000 127.2000 """ """ dihedral_coeff oc24-sy2-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0433 """ """ dihedral_coeff oc24-sy2-oy5-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oc24-sy2-oy5-ay2 bb13 0.0000 1.6800 2.0433 """ """ dihedral_coeff oc24-sy2-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.2000 """ if """ $(is_typelabel(dihedral,ay2-oy5-sy2-oc24)) """ then """ dihedral_coeff ay2-oy5-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-sy2-oc24 aat 0.0000 109.5000 127.2000 """ """ dihedral_coeff ay2-oy5-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy5-sy2-oc24 bb13 0.0000 1.6800 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.2000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy1-sy1)) """ then """ dihedral_coeff oc24-sy2-oy1-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy1-sy1 aat 0.0000 109.5000 128.8000 """ """ dihedral_coeff oc24-sy2-oy1-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7262 """ """ dihedral_coeff oc24-sy2-oy1-sy1 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff oc24-sy2-oy1-sy1 bb13 0.0000 1.6800 1.7262 """ """ dihedral_coeff oc24-sy2-oy1-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.8000 """ if """ $(is_typelabel(dihedral,sy1-oy1-sy2-oc24)) """ then """ dihedral_coeff sy1-oy1-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy1-sy2-oc24 aat 0.0000 109.5000 128.8000 """ """ dihedral_coeff sy1-oy1-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff sy1-oy1-sy2-oc24 bb13 0.0000 1.6800 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.8000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy3-sy1)) """ then """ dihedral_coeff oc24-sy2-oy3-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy3-sy1 aat 0.0000 109.5000 128.2000 """ """ dihedral_coeff oc24-sy2-oy3-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7430 """ """ dihedral_coeff oc24-sy2-oy3-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oc24-sy2-oy3-sy1 bb13 0.0000 1.6800 1.7430 """ """ dihedral_coeff oc24-sy2-oy3-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.2000 """ if """ $(is_typelabel(dihedral,sy1-oy3-sy2-oc24)) """ then """ dihedral_coeff sy1-oy3-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy3-sy2-oc24 aat 0.0000 109.5000 128.2000 """ """ dihedral_coeff sy1-oy3-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy3-sy2-oc24 bb13 0.0000 1.6800 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.2000 """ if """ $(is_typelabel(dihedral,oy5-sy2-oc24-hoy)) """ then """ dihedral_coeff oy5-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy5-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 0.9450 """ """ dihedral_coeff oy5-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy5-sy2-oc24-hoy bb13 0.0000 1.7304 0.9450 """ """ dihedral_coeff oy5-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oy5)) """ then """ dihedral_coeff hoy-oc24-sy2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy5 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy5 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oy5 bb13 0.0000 1.7304 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oc24-hoy)) """ then """ dihedral_coeff oy1-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy1-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 0.9450 """ """ dihedral_coeff oy1-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy1-sy2-oc24-hoy bb13 0.0000 1.7283 0.9450 """ """ dihedral_coeff oy1-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oy1)) """ then """ dihedral_coeff hoy-oc24-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy1 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oy1 bb13 0.0000 1.7283 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oc24-hoy)) """ then """ dihedral_coeff oy3-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy3-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 0.9450 """ """ dihedral_coeff oy3-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy3-sy2-oc24-hoy bb13 0.0000 1.7230 0.9450 """ """ dihedral_coeff oy3-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oy3)) """ then """ dihedral_coeff hoy-oc24-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy3 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oy3 bb13 0.0000 1.7230 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy4-ay1)) """ then """ dihedral_coeff oy1-sy1-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy4-ay1 aat 0.0000 110.0000 127.5000 """ """ dihedral_coeff oy1-sy1-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0412 """ """ dihedral_coeff oy1-sy1-oy4-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy1-sy1-oy4-ay1 bb13 0.0000 1.7262 2.0412 """ """ dihedral_coeff oy1-sy1-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 127.5000 """ if """ $(is_typelabel(dihedral,ay1-oy4-sy1-oy1)) """ then """ dihedral_coeff ay1-oy4-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-sy1-oy1 aat 0.0000 110.0000 127.5000 """ """ dihedral_coeff ay1-oy4-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy4-sy1-oy1 bb13 0.0000 1.7262 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 127.5000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy4-ay2)) """ then """ dihedral_coeff oy3-sy1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy4-ay2 aat 0.0000 110.3000 123.7000 """ """ dihedral_coeff oy3-sy1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0212 """ """ dihedral_coeff oy3-sy1-oy4-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy3-sy1-oy4-ay2 bb13 0.0000 1.7430 2.0212 """ """ dihedral_coeff oy3-sy1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 123.7000 """ if """ $(is_typelabel(dihedral,ay2-oy4-sy1-oy3)) """ then """ dihedral_coeff ay2-oy4-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-sy1-oy3 aat 0.0000 110.3000 123.7000 """ """ dihedral_coeff ay2-oy4-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy4-sy1-oy3 bb13 0.0000 1.7430 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 123.7000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oc24-hoy)) """ then """ dihedral_coeff oc24-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oc24-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 0.9450 """ """ dihedral_coeff oc24-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc24-sy1-oc24-hoy bb13 0.0000 1.6800 0.9450 """ """ dihedral_coeff oc24-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oc24)) """ then """ dihedral_coeff hoy-oc24-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oc24 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oc24 bb13 0.0000 1.6800 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hop-oap1-pap-oap1)) """ then """ dihedral_coeff hop-oap1-pap-oap1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hop-oap1-pap-oap1 aat 0.0000 115.0000 109.4700 """ """ dihedral_coeff hop-oap1-pap-oap1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9400 1.5700 """ """ dihedral_coeff hop-oap1-pap-oap1 mbt 0.0000 0.0000 0.0000 1.5700 """ """ dihedral_coeff hop-oap1-pap-oap1 bb13 0.0000 0.9400 1.5700 """ """ dihedral_coeff hop-oap1-pap-oap1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.4700 """ if """ $(is_typelabel(dihedral,oap1-pap-oap1-hop)) """ then """ dihedral_coeff oap1-pap-oap1-hop 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oap1-pap-oap1-hop aat 0.0000 115.0000 109.4700 """ """ dihedral_coeff oap1-pap-oap1-hop ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9400 1.5700 """ """ dihedral_coeff oap1-pap-oap1-hop mbt 0.0000 0.0000 0.0000 1.5700 """ """ dihedral_coeff oap1-pap-oap1-hop bb13 0.0000 0.9400 1.5700 """ """ dihedral_coeff oap1-pap-oap1-hop at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.4700 """ if """ $(is_typelabel(dihedral,oc12-sc2-oc12-sc3)) """ then """ dihedral_coeff oc12-sc2-oc12-sc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc12-sc2-oc12-sc3 aat 0.0000 100.2000 139.0000 """ """ dihedral_coeff oc12-sc2-oc12-sc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc3 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc3 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100.2000 139.0000 """ if """ $(is_typelabel(dihedral,sc3-oc12-sc2-oc12)) """ then """ dihedral_coeff sc3-oc12-sc2-oc12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc3-oc12-sc2-oc12 aat 0.0000 100.2000 139.0000 """ """ dihedral_coeff sc3-oc12-sc2-oc12 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc12 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc12 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc12 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100.2000 139.0000 """ if """ $(is_typelabel(dihedral,oc13-sc2-oc12-sc3)) """ then """ dihedral_coeff oc13-sc2-oc12-sc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc13-sc2-oc12-sc3 aat 0.0000 111.5000 139.0000 """ """ dihedral_coeff oc13-sc2-oc12-sc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6200 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc3 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc3 bb13 0.0000 1.6200 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 139.0000 """ if """ $(is_typelabel(dihedral,sc3-oc12-sc2-oc13)) """ then """ dihedral_coeff sc3-oc12-sc2-oc13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc3-oc12-sc2-oc13 aat 0.0000 111.5000 139.0000 """ """ dihedral_coeff sc3-oc12-sc2-oc13 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6200 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc13 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc13 bb13 0.0000 1.6200 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc13 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 139.0000 """ if """ $(is_typelabel(dihedral,oc12-sc2-oc12-sc2)) """ then """ dihedral_coeff oc12-sc2-oc12-sc2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc12-sc2-oc12-sc2 aat 0.0000 100.2000 144.0000 """ """ dihedral_coeff oc12-sc2-oc12-sc2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc2 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc2 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100.2000 144.0000 """ if """ $(is_typelabel(dihedral,sc2-oc12-sc2-oc12)) """ then """ dihedral_coeff sc2-oc12-sc2-oc12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc2-oc12-sc2-oc12 aat 0.0000 100.2000 144.0000 """ """ dihedral_coeff sc2-oc12-sc2-oc12 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc12 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc12 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc12 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100.2000 144.0000 """ if """ $(is_typelabel(dihedral,oc13-sc2-oc12-sc2)) """ then """ dihedral_coeff oc13-sc2-oc12-sc2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc13-sc2-oc12-sc2 aat 0.0000 111.5000 144.0000 """ """ dihedral_coeff oc13-sc2-oc12-sc2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6200 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc2 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc2 bb13 0.0000 1.6200 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 144.0000 """ if """ $(is_typelabel(dihedral,sc2-oc12-sc2-oc13)) """ then """ dihedral_coeff sc2-oc12-sc2-oc13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc2-oc12-sc2-oc13 aat 0.0000 111.5000 144.0000 """ """ dihedral_coeff sc2-oc12-sc2-oc13 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6200 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc13 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc13 bb13 0.0000 1.6200 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc13 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 144.0000 """ if """ $(is_typelabel(dihedral,oc14-sc3-oc12-sc2)) """ then """ dihedral_coeff oc14-sc3-oc12-sc2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc14-sc3-oc12-sc2 aat 0.0000 111.0000 139.0000 """ """ dihedral_coeff oc14-sc3-oc12-sc2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6880 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc2 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc2 bb13 0.0000 1.6880 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 139.0000 """ if """ $(is_typelabel(dihedral,sc2-oc12-sc3-oc14)) """ then """ dihedral_coeff sc2-oc12-sc3-oc14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc14 aat 0.0000 111.0000 139.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc14 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6880 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc14 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc14 bb13 0.0000 1.6880 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc14 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 139.0000 """ if """ $(is_typelabel(dihedral,oc22-sc3-oc12-sc2)) """ then """ dihedral_coeff oc22-sc3-oc12-sc2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc22-sc3-oc12-sc2 aat 0.0000 107.0000 139.0000 """ """ dihedral_coeff oc22-sc3-oc12-sc2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6300 1.6900 """ """ dihedral_coeff oc22-sc3-oc12-sc2 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc22-sc3-oc12-sc2 bb13 0.0000 1.6300 1.6900 """ """ dihedral_coeff oc22-sc3-oc12-sc2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.0000 """ if """ $(is_typelabel(dihedral,sc2-oc12-sc3-oc22)) """ then """ dihedral_coeff sc2-oc12-sc3-oc22 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc22 aat 0.0000 107.0000 139.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc22 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6300 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc22 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc22 bb13 0.0000 1.6300 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc22 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.0000 """ if """ $(is_typelabel(dihedral,oc12-sc3-oc14-hoy)) """ then """ dihedral_coeff oc12-sc3-oc14-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc12-sc3-oc14-hoy aat 0.0000 111.0000 125.0000 """ """ dihedral_coeff oc12-sc3-oc14-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 0.9450 """ """ dihedral_coeff oc12-sc3-oc14-hoy mbt 0.0000 0.0000 0.0000 1.6880 """ """ dihedral_coeff oc12-sc3-oc14-hoy bb13 0.0000 1.6900 0.9450 """ """ dihedral_coeff oc12-sc3-oc14-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 125.0000 """ if """ $(is_typelabel(dihedral,hoy-oc14-sc3-oc12)) """ then """ dihedral_coeff hoy-oc14-sc3-oc12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc14-sc3-oc12 aat 0.0000 111.0000 125.0000 """ """ dihedral_coeff hoy-oc14-sc3-oc12 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 0.9450 """ """ dihedral_coeff hoy-oc14-sc3-oc12 mbt 0.0000 0.0000 0.0000 1.6880 """ """ dihedral_coeff hoy-oc14-sc3-oc12 bb13 0.0000 1.6900 0.9450 """ """ dihedral_coeff hoy-oc14-sc3-oc12 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 125.0000 """ if """ $(is_typelabel(dihedral,oc22-sc3-oc14-hoy)) """ then """ dihedral_coeff oc22-sc3-oc14-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc22-sc3-oc14-hoy aat 0.0000 111.0000 125.0000 """ """ dihedral_coeff oc22-sc3-oc14-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6300 0.9450 """ """ dihedral_coeff oc22-sc3-oc14-hoy mbt 0.0000 0.0000 0.0000 1.6880 """ """ dihedral_coeff oc22-sc3-oc14-hoy bb13 0.0000 1.6300 0.9450 """ """ dihedral_coeff oc22-sc3-oc14-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 125.0000 """ if """ $(is_typelabel(dihedral,hoy-oc14-sc3-oc22)) """ then """ dihedral_coeff hoy-oc14-sc3-oc22 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc14-sc3-oc22 aat 0.0000 111.0000 125.0000 """ """ dihedral_coeff hoy-oc14-sc3-oc22 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6300 0.9450 """ """ dihedral_coeff hoy-oc14-sc3-oc22 mbt 0.0000 0.0000 0.0000 1.6880 """ """ dihedral_coeff hoy-oc14-sc3-oc22 bb13 0.0000 1.6300 0.9450 """ """ dihedral_coeff hoy-oc14-sc3-oc22 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 125.0000 """ if """ $(is_typelabel(dihedral,oc16-ac3-oc18-hoy)) """ then """ dihedral_coeff oc16-ac3-oc18-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc16-ac3-oc18-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc16-ac3-oc18-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc18-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc16-ac3-oc18-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc18-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc18-ac3-oc16)) """ then """ dihedral_coeff hoy-oc18-ac3-oc16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc16 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc16 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc16 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc18-ac3-oc16 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc16 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc21-ac3-oc18-hoy)) """ then """ dihedral_coeff oc21-ac3-oc18-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc21-ac3-oc18-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc21-ac3-oc18-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc18-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc21-ac3-oc18-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc18-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc18-ac3-oc21)) """ then """ dihedral_coeff hoy-oc18-ac3-oc21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc21 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc21 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc21 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc18-ac3-oc21 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc21 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc19-ac3-oc18-hoy)) """ then """ dihedral_coeff oc19-ac3-oc18-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc19-ac3-oc18-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc19-ac3-oc18-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc18-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc19-ac3-oc18-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc18-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc18-ac3-oc19)) """ then """ dihedral_coeff hoy-oc18-ac3-oc19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc19 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc19 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc19 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc18-ac3-oc19 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc19 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc17-ac3-oc18-hoy)) """ then """ dihedral_coeff oc17-ac3-oc18-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc17-ac3-oc18-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc17-ac3-oc18-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc18-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc17-ac3-oc18-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc18-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc18-ac3-oc17)) """ then """ dihedral_coeff hoy-oc18-ac3-oc17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc17 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc17 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc17 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc18-ac3-oc17 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc17 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc20-ac3-oc18-hoy)) """ then """ dihedral_coeff oc20-ac3-oc18-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc20-ac3-oc18-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc20-ac3-oc18-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc18-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc20-ac3-oc18-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc18-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc18-ac3-oc20)) """ then """ dihedral_coeff hoy-oc18-ac3-oc20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc20 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc20 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc20 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc18-ac3-oc20 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc20 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc18-ac3-oc16-hoy)) """ then """ dihedral_coeff oc18-ac3-oc16-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc18-ac3-oc16-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc18-ac3-oc16-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc16-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc18-ac3-oc16-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc16-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc16-ac3-oc18)) """ then """ dihedral_coeff hoy-oc16-ac3-oc18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc18 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc18 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc18 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc16-ac3-oc18 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc18 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc21-ac3-oc16-hoy)) """ then """ dihedral_coeff oc21-ac3-oc16-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc21-ac3-oc16-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc21-ac3-oc16-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc16-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc21-ac3-oc16-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc16-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc16-ac3-oc21)) """ then """ dihedral_coeff hoy-oc16-ac3-oc21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc21 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc21 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc21 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc16-ac3-oc21 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc21 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc19-ac3-oc16-hoy)) """ then """ dihedral_coeff oc19-ac3-oc16-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc19-ac3-oc16-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc19-ac3-oc16-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc16-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc19-ac3-oc16-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc16-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc16-ac3-oc19)) """ then """ dihedral_coeff hoy-oc16-ac3-oc19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc19 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc19 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc19 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc16-ac3-oc19 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc19 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc17-ac3-oc16-hoy)) """ then """ dihedral_coeff oc17-ac3-oc16-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc17-ac3-oc16-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc17-ac3-oc16-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc16-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc17-ac3-oc16-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc16-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc16-ac3-oc17)) """ then """ dihedral_coeff hoy-oc16-ac3-oc17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc17 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc17 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc17 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc16-ac3-oc17 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc17 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc20-ac3-oc16-hoy)) """ then """ dihedral_coeff oc20-ac3-oc16-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc20-ac3-oc16-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc20-ac3-oc16-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc16-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc20-ac3-oc16-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc16-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc16-ac3-oc20)) """ then """ dihedral_coeff hoy-oc16-ac3-oc20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc20 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc20 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc20 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc16-ac3-oc20 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc20 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc18-ac3-oc21-hoy)) """ then """ dihedral_coeff oc18-ac3-oc21-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc18-ac3-oc21-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc18-ac3-oc21-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc21-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc18-ac3-oc21-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc21-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc21-ac3-oc18)) """ then """ dihedral_coeff hoy-oc21-ac3-oc18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc18 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc18 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc18 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc21-ac3-oc18 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc18 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc16-ac3-oc21-hoy)) """ then """ dihedral_coeff oc16-ac3-oc21-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc16-ac3-oc21-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc16-ac3-oc21-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc21-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc16-ac3-oc21-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc21-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc21-ac3-oc16)) """ then """ dihedral_coeff hoy-oc21-ac3-oc16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc16 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc16 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc16 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc21-ac3-oc16 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc16 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc19-ac3-oc21-hoy)) """ then """ dihedral_coeff oc19-ac3-oc21-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc19-ac3-oc21-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc19-ac3-oc21-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc21-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc19-ac3-oc21-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc21-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc21-ac3-oc19)) """ then """ dihedral_coeff hoy-oc21-ac3-oc19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc19 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc19 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc19 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc21-ac3-oc19 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc19 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc17-ac3-oc21-hoy)) """ then """ dihedral_coeff oc17-ac3-oc21-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc17-ac3-oc21-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc17-ac3-oc21-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc21-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc17-ac3-oc21-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc21-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc21-ac3-oc17)) """ then """ dihedral_coeff hoy-oc21-ac3-oc17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc17 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc17 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc17 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc21-ac3-oc17 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc17 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc20-ac3-oc21-hoy)) """ then """ dihedral_coeff oc20-ac3-oc21-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc20-ac3-oc21-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc20-ac3-oc21-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc21-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc20-ac3-oc21-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc21-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc21-ac3-oc20)) """ then """ dihedral_coeff hoy-oc21-ac3-oc20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc20 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc20 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc20 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc21-ac3-oc20 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc20 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc18-ac3-oc19-hoy)) """ then """ dihedral_coeff oc18-ac3-oc19-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc18-ac3-oc19-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc18-ac3-oc19-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc19-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc18-ac3-oc19-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc19-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc19-ac3-oc18)) """ then """ dihedral_coeff hoy-oc19-ac3-oc18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc18 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc18 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc18 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc19-ac3-oc18 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc18 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc16-ac3-oc19-hoy)) """ then """ dihedral_coeff oc16-ac3-oc19-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc16-ac3-oc19-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc16-ac3-oc19-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc19-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc16-ac3-oc19-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc19-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc19-ac3-oc16)) """ then """ dihedral_coeff hoy-oc19-ac3-oc16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc16 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc16 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc16 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc19-ac3-oc16 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc16 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc21-ac3-oc19-hoy)) """ then """ dihedral_coeff oc21-ac3-oc19-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc21-ac3-oc19-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc21-ac3-oc19-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc19-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc21-ac3-oc19-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc19-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc19-ac3-oc21)) """ then """ dihedral_coeff hoy-oc19-ac3-oc21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc21 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc21 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc21 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc19-ac3-oc21 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc21 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc17-ac3-oc19-hoy)) """ then """ dihedral_coeff oc17-ac3-oc19-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc17-ac3-oc19-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc17-ac3-oc19-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc19-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc17-ac3-oc19-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc19-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc19-ac3-oc17)) """ then """ dihedral_coeff hoy-oc19-ac3-oc17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc17 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc17 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc17 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc19-ac3-oc17 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc17 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc20-ac3-oc19-hoy)) """ then """ dihedral_coeff oc20-ac3-oc19-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc20-ac3-oc19-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc20-ac3-oc19-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc19-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc20-ac3-oc19-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc19-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc19-ac3-oc20)) """ then """ dihedral_coeff hoy-oc19-ac3-oc20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc20 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc20 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc20 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc19-ac3-oc20 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc20 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc18-ac3-oc17-hoy)) """ then """ dihedral_coeff oc18-ac3-oc17-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc18-ac3-oc17-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc18-ac3-oc17-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc17-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc18-ac3-oc17-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc17-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc17-ac3-oc18)) """ then """ dihedral_coeff hoy-oc17-ac3-oc18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc18 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc18 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc18 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc17-ac3-oc18 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc18 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc16-ac3-oc17-hoy)) """ then """ dihedral_coeff oc16-ac3-oc17-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc16-ac3-oc17-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc16-ac3-oc17-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc17-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc16-ac3-oc17-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc17-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc17-ac3-oc16)) """ then """ dihedral_coeff hoy-oc17-ac3-oc16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc16 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc16 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc16 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc17-ac3-oc16 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc16 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc21-ac3-oc17-hoy)) """ then """ dihedral_coeff oc21-ac3-oc17-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc21-ac3-oc17-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc21-ac3-oc17-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc17-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc21-ac3-oc17-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc17-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc17-ac3-oc21)) """ then """ dihedral_coeff hoy-oc17-ac3-oc21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc21 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc21 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc21 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc17-ac3-oc21 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc21 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc19-ac3-oc17-hoy)) """ then """ dihedral_coeff oc19-ac3-oc17-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc19-ac3-oc17-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc19-ac3-oc17-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc17-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc19-ac3-oc17-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc17-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc17-ac3-oc19)) """ then """ dihedral_coeff hoy-oc17-ac3-oc19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc19 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc19 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc19 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc17-ac3-oc19 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc19 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc20-ac3-oc17-hoy)) """ then """ dihedral_coeff oc20-ac3-oc17-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc20-ac3-oc17-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc20-ac3-oc17-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc17-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc20-ac3-oc17-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc17-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc17-ac3-oc20)) """ then """ dihedral_coeff hoy-oc17-ac3-oc20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc20 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc20 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc20 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc17-ac3-oc20 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc20 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc18-ac3-oc20-hoy)) """ then """ dihedral_coeff oc18-ac3-oc20-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc18-ac3-oc20-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc18-ac3-oc20-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc20-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc18-ac3-oc20-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc20-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc20-ac3-oc18)) """ then """ dihedral_coeff hoy-oc20-ac3-oc18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc18 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc18 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc18 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc20-ac3-oc18 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc18 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc16-ac3-oc20-hoy)) """ then """ dihedral_coeff oc16-ac3-oc20-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc16-ac3-oc20-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc16-ac3-oc20-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc20-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc16-ac3-oc20-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc20-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc20-ac3-oc16)) """ then """ dihedral_coeff hoy-oc20-ac3-oc16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc16 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc16 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc16 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc20-ac3-oc16 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc16 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc21-ac3-oc20-hoy)) """ then """ dihedral_coeff oc21-ac3-oc20-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc21-ac3-oc20-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc21-ac3-oc20-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc20-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc21-ac3-oc20-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc20-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc20-ac3-oc21)) """ then """ dihedral_coeff hoy-oc20-ac3-oc21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc21 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc21 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc21 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc20-ac3-oc21 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc21 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc19-ac3-oc20-hoy)) """ then """ dihedral_coeff oc19-ac3-oc20-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc19-ac3-oc20-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc19-ac3-oc20-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc20-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc19-ac3-oc20-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc20-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc20-ac3-oc19)) """ then """ dihedral_coeff hoy-oc20-ac3-oc19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc19 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc19 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc19 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc20-ac3-oc19 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc19 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc17-ac3-oc20-hoy)) """ then """ dihedral_coeff oc17-ac3-oc20-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc17-ac3-oc20-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc17-ac3-oc20-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc20-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc17-ac3-oc20-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc20-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc20-ac3-oc17)) """ then """ dihedral_coeff hoy-oc20-ac3-oc17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc17 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc17 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc17 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc20-ac3-oc17 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc17 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc12-sc3-oc12-sc2)) """ then """ dihedral_coeff oc12-sc3-oc12-sc2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc12-sc3-oc12-sc2 aat 0.0000 107.0000 139.0000 """ """ dihedral_coeff oc12-sc3-oc12-sc2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc2 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc2 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.0000 """ if """ $(is_typelabel(dihedral,sc2-oc12-sc3-oc12)) """ then """ dihedral_coeff sc2-oc12-sc3-oc12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc12 aat 0.0000 107.0000 139.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc12 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc12 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc12 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc12 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.0000 """ if """ $(is_typelabel(dihedral,oc12-sc3-oc12-sc3)) """ then """ dihedral_coeff oc12-sc3-oc12-sc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc12-sc3-oc12-sc3 aat 0.0000 107.0000 174.5000 """ """ dihedral_coeff oc12-sc3-oc12-sc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc3 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc3 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 174.5000 """ if """ $(is_typelabel(dihedral,sc3-oc12-sc3-oc12)) """ then """ dihedral_coeff sc3-oc12-sc3-oc12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc3-oc12-sc3-oc12 aat 0.0000 107.0000 174.5000 """ """ dihedral_coeff sc3-oc12-sc3-oc12 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc12 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc12 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc12 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 174.5000 """ if """ $(is_typelabel(dihedral,oc14-sc3-oc12-sc3)) """ then """ dihedral_coeff oc14-sc3-oc12-sc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc14-sc3-oc12-sc3 aat 0.0000 111.0000 174.5000 """ """ dihedral_coeff oc14-sc3-oc12-sc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6880 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc3 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc3 bb13 0.0000 1.6880 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 174.5000 """ if """ $(is_typelabel(dihedral,sc3-oc12-sc3-oc14)) """ then """ dihedral_coeff sc3-oc12-sc3-oc14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc3-oc12-sc3-oc14 aat 0.0000 111.0000 174.5000 """ """ dihedral_coeff sc3-oc12-sc3-oc14 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6880 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc14 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc14 bb13 0.0000 1.6880 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc14 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 174.5000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc10-hoc)) """ then """ dihedral_coeff oc7-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc10-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc7)) """ then """ dihedral_coeff hoc-oc10-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc7 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc10-hoc)) """ then """ dihedral_coeff oc9-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc10-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc9)) """ then """ dihedral_coeff hoc-oc10-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc9 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc10-hoc)) """ then """ dihedral_coeff oc6-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc10-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc6)) """ then """ dihedral_coeff hoc-oc10-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc6 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc10-hoc)) """ then """ dihedral_coeff oc8-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc10-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc8)) """ then """ dihedral_coeff hoc-oc10-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc8 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc10-hoc)) """ then """ dihedral_coeff oc5-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc10-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc5)) """ then """ dihedral_coeff hoc-oc10-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc5 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc7-hoc)) """ then """ dihedral_coeff oc10-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc7-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc10)) """ then """ dihedral_coeff hoc-oc7-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc10 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc7-hoc)) """ then """ dihedral_coeff oc9-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc7-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc9)) """ then """ dihedral_coeff hoc-oc7-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc9 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc7-hoc)) """ then """ dihedral_coeff oc6-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc7-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc6)) """ then """ dihedral_coeff hoc-oc7-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc6 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc7-hoc)) """ then """ dihedral_coeff oc8-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc7-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc8)) """ then """ dihedral_coeff hoc-oc7-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc8 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc7-hoc)) """ then """ dihedral_coeff oc5-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc7-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc5)) """ then """ dihedral_coeff hoc-oc7-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc5 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc9-hoc)) """ then """ dihedral_coeff oc10-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc9-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc10)) """ then """ dihedral_coeff hoc-oc9-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc10 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc9-hoc)) """ then """ dihedral_coeff oc7-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc9-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc7)) """ then """ dihedral_coeff hoc-oc9-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc7 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc9-hoc)) """ then """ dihedral_coeff oc6-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc9-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc6)) """ then """ dihedral_coeff hoc-oc9-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc6 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc9-hoc)) """ then """ dihedral_coeff oc8-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc9-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc8)) """ then """ dihedral_coeff hoc-oc9-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc8 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc9-hoc)) """ then """ dihedral_coeff oc5-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc9-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc5)) """ then """ dihedral_coeff hoc-oc9-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc5 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc6-hoc)) """ then """ dihedral_coeff oc10-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc6-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc10)) """ then """ dihedral_coeff hoc-oc6-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc10 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc6-hoc)) """ then """ dihedral_coeff oc7-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc6-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc7)) """ then """ dihedral_coeff hoc-oc6-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc7 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc6-hoc)) """ then """ dihedral_coeff oc9-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc6-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc9)) """ then """ dihedral_coeff hoc-oc6-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc9 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc6-hoc)) """ then """ dihedral_coeff oc8-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc6-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc8)) """ then """ dihedral_coeff hoc-oc6-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc8 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc6-hoc)) """ then """ dihedral_coeff oc5-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc6-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc5)) """ then """ dihedral_coeff hoc-oc6-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc5 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc8-hoc)) """ then """ dihedral_coeff oc10-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc8-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc10)) """ then """ dihedral_coeff hoc-oc8-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc10 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc8-hoc)) """ then """ dihedral_coeff oc7-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc8-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc7)) """ then """ dihedral_coeff hoc-oc8-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc7 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc8-hoc)) """ then """ dihedral_coeff oc9-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc8-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc9)) """ then """ dihedral_coeff hoc-oc8-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc9 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc8-hoc)) """ then """ dihedral_coeff oc6-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc8-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc6)) """ then """ dihedral_coeff hoc-oc8-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc6 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc8-hoc)) """ then """ dihedral_coeff oc5-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc8-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc5)) """ then """ dihedral_coeff hoc-oc8-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc5 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc5-hoc)) """ then """ dihedral_coeff oc10-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc5-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc10)) """ then """ dihedral_coeff hoc-oc5-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc10 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc5-hoc)) """ then """ dihedral_coeff oc7-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc5-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc7)) """ then """ dihedral_coeff hoc-oc5-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc7 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc5-hoc)) """ then """ dihedral_coeff oc9-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc5-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc9)) """ then """ dihedral_coeff hoc-oc5-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc9 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc5-hoc)) """ then """ dihedral_coeff oc6-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc5-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc6)) """ then """ dihedral_coeff hoc-oc5-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc6 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc5-hoc)) """ then """ dihedral_coeff oc8-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc5-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc8)) """ then """ dihedral_coeff hoc-oc5-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc8 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sc4-oc23)) """ then """ dihedral_coeff hoy-oc24-sc4-oc23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sc4-oc23 aat 0.0000 115.0000 109.5000 """ """ dihedral_coeff hoy-oc24-sc4-oc23 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc23 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc23 bb13 0.0000 0.9450 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc23 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.5000 """ if """ $(is_typelabel(dihedral,oc23-sc4-oc24-hoy)) """ then """ dihedral_coeff oc23-sc4-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc23-sc4-oc24-hoy aat 0.0000 115.0000 109.5000 """ """ dihedral_coeff oc23-sc4-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 1.6800 """ """ dihedral_coeff oc23-sc4-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc23-sc4-oc24-hoy bb13 0.0000 0.9450 1.6800 """ """ dihedral_coeff oc23-sc4-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.5000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sc4-oc24)) """ then """ dihedral_coeff hoy-oc24-sc4-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sc4-oc24 aat 0.0000 115.0000 109.5000 """ """ dihedral_coeff hoy-oc24-sc4-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc24 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc24 bb13 0.0000 0.9450 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.5000 """ if """ $(is_typelabel(dihedral,oc24-sc4-oc24-hoy)) """ then """ dihedral_coeff oc24-sc4-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sc4-oc24-hoy aat 0.0000 115.0000 109.5000 """ """ dihedral_coeff oc24-sc4-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 1.6800 """ """ dihedral_coeff oc24-sc4-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc24-sc4-oc24-hoy bb13 0.0000 0.9450 1.6800 """ """ dihedral_coeff oc24-sc4-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.5000 """ if """ $(is_typelabel(dihedral,oc24-sc4-oc23-sc4)) """ then """ dihedral_coeff oc24-sc4-oc23-sc4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sc4-oc23-sc4 aat 0.0000 109.5000 149.0000 """ """ dihedral_coeff oc24-sc4-oc23-sc4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 """ """ dihedral_coeff oc24-sc4-oc23-sc4 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc24-sc4-oc23-sc4 bb13 0.0000 1.6800 1.6800 """ """ dihedral_coeff oc24-sc4-oc23-sc4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 """ if """ $(is_typelabel(dihedral,sc4-oc23-sc4-oc24)) """ then """ dihedral_coeff sc4-oc23-sc4-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc4-oc23-sc4-oc24 aat 0.0000 109.5000 149.0000 """ """ dihedral_coeff sc4-oc23-sc4-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc24 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc24 bb13 0.0000 1.6800 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 """ if """ $(is_typelabel(dihedral,oc23-sc4-oc23-sc4)) """ then """ dihedral_coeff oc23-sc4-oc23-sc4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc23-sc4-oc23-sc4 aat 0.0000 109.5000 149.0000 """ """ dihedral_coeff oc23-sc4-oc23-sc4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 """ """ dihedral_coeff oc23-sc4-oc23-sc4 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc23-sc4-oc23-sc4 bb13 0.0000 1.6800 1.6800 """ """ dihedral_coeff oc23-sc4-oc23-sc4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 """ if """ $(is_typelabel(dihedral,sc4-oc23-sc4-oc23)) """ then """ dihedral_coeff sc4-oc23-sc4-oc23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc4-oc23-sc4-oc23 aat 0.0000 109.5000 149.0000 """ """ dihedral_coeff sc4-oc23-sc4-oc23 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc23 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc23 bb13 0.0000 1.6800 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc23 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 """ dihedral_coeff sc4-oc23-sc4-oc23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 dihedral_coeff sc4-oc23-sc4-oc23 aat 0.0000 109.5000 149.0000 dihedral_coeff sc4-oc23-sc4-oc23 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 dihedral_coeff sc4-oc23-sc4-oc23 mbt 0.0000 0.0000 0.0000 1.6800 dihedral_coeff sc4-oc23-sc4-oc23 bb13 0.0000 1.6800 1.6800 dihedral_coeff sc4-oc23-sc4-oc23 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 if """ $(is_typelabel(dihedral,he1-ce1-oe1-ce1)) """ then """ dihedral_coeff he1-ce1-oe1-ce1 0.5302 0.0000 0.0000 0.0000 -0.3966 0.0000 """ """ dihedral_coeff he1-ce1-oe1-ce1 aat 0.0000 108.7280 106.0000 """ """ dihedral_coeff he1-ce1-oe1-ce1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0850 1.4050 """ """ dihedral_coeff he1-ce1-oe1-ce1 mbt 0.0000 0.0000 0.0000 1.4050 """ """ dihedral_coeff he1-ce1-oe1-ce1 bb13 0.0000 1.0850 1.4050 """ """ dihedral_coeff he1-ce1-oe1-ce1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.7280 106.0000 """ if """ $(is_typelabel(dihedral,ce1-oe1-ce1-he1)) """ then """ dihedral_coeff ce1-oe1-ce1-he1 0.5302 0.0000 0.0000 0.0000 -0.3966 0.0000 """ """ dihedral_coeff ce1-oe1-ce1-he1 aat 0.0000 108.7280 106.0000 """ """ dihedral_coeff ce1-oe1-ce1-he1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0850 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-he1 mbt 0.0000 0.0000 0.0000 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-he1 bb13 0.0000 1.0850 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-he1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.7280 106.0000 """ if """ $(is_typelabel(dihedral,ce1-ce1-oe1-ce1)) """ then """ dihedral_coeff ce1-ce1-oe1-ce1 -0.5203 0.0000 -0.3028 0.0000 -0.3450 0.0000 """ """ dihedral_coeff ce1-ce1-oe1-ce1 aat 0.0000 107.5000 106.0000 """ """ dihedral_coeff ce1-ce1-oe1-ce1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5150 1.4050 """ """ dihedral_coeff ce1-ce1-oe1-ce1 mbt 0.0000 0.0000 0.0000 1.4050 """ """ dihedral_coeff ce1-ce1-oe1-ce1 bb13 0.0000 1.5150 1.4050 """ """ dihedral_coeff ce1-ce1-oe1-ce1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 106.0000 """ if """ $(is_typelabel(dihedral,ce1-oe1-ce1-ce1)) """ then """ dihedral_coeff ce1-oe1-ce1-ce1 -0.5203 0.0000 -0.3028 0.0000 -0.3450 0.0000 """ """ dihedral_coeff ce1-oe1-ce1-ce1 aat 0.0000 107.5000 106.0000 """ """ dihedral_coeff ce1-oe1-ce1-ce1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5150 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-ce1 mbt 0.0000 0.0000 0.0000 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-ce1 bb13 0.0000 1.5150 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-ce1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 106.0000 """ if """ $(is_typelabel(dihedral,oe1-ce1-ce1-oe1)) """ then """ dihedral_coeff oe1-ce1-ce1-oe1 2.6500 0.0000 0.5000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oe1-ce1-ce1-oe1 aat 0.0000 107.5000 107.5000 """ """ dihedral_coeff oe1-ce1-ce1-oe1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4050 1.4050 """ """ dihedral_coeff oe1-ce1-ce1-oe1 mbt 0.0000 0.0000 0.0000 1.5150 """ """ dihedral_coeff oe1-ce1-ce1-oe1 bb13 0.0000 1.4050 1.4050 """ """ dihedral_coeff oe1-ce1-ce1-oe1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 107.5000 """ if """ $(is_typelabel(dihedral,oe1-ce1-ce1-he1)) """ then """ dihedral_coeff oe1-ce1-ce1-he1 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 """ """ dihedral_coeff oe1-ce1-ce1-he1 aat 0.0000 107.5000 110.7700 """ """ dihedral_coeff oe1-ce1-ce1-he1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4050 1.0850 """ """ dihedral_coeff oe1-ce1-ce1-he1 mbt 0.0000 0.0000 0.0000 1.5150 """ """ dihedral_coeff oe1-ce1-ce1-he1 bb13 0.0000 1.4050 1.0850 """ """ dihedral_coeff oe1-ce1-ce1-he1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 110.7700 """ if """ $(is_typelabel(dihedral,he1-ce1-ce1-oe1)) """ then """ dihedral_coeff he1-ce1-ce1-oe1 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 """ """ dihedral_coeff he1-ce1-ce1-oe1 aat 0.0000 107.5000 110.7700 """ """ dihedral_coeff he1-ce1-ce1-oe1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4050 1.0850 """ """ dihedral_coeff he1-ce1-ce1-oe1 mbt 0.0000 0.0000 0.0000 1.5150 """ """ dihedral_coeff he1-ce1-ce1-oe1 bb13 0.0000 1.4050 1.0850 """ """ dihedral_coeff he1-ce1-ce1-oe1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 110.7700 """ if """ $(is_typelabel(dihedral,he1-ce1-ce1-he1)) """ then """ dihedral_coeff he1-ce1-ce1-he1 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 """ """ dihedral_coeff he1-ce1-ce1-he1 aat 0.0000 110.7700 110.7700 """ """ dihedral_coeff he1-ce1-ce1-he1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0850 1.0850 """ """ dihedral_coeff he1-ce1-ce1-he1 mbt 0.0000 0.0000 0.0000 1.5150 """ """ dihedral_coeff he1-ce1-ce1-he1 bb13 0.0000 1.0850 1.0850 """ """ dihedral_coeff he1-ce1-ce1-he1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.7700 110.7700 """ if """ $(is_typelabel(dihedral,oc3-ac1-oc3-ac1)) """ then """ dihedral_coeff oc3-ac1-oc3-ac1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc3-ac1-oc3-ac1 aat 0.0000 111.5000 156.7000 """ """ dihedral_coeff oc3-ac1-oc3-ac1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9800 1.9800 """ """ dihedral_coeff oc3-ac1-oc3-ac1 mbt 0.0000 0.0000 0.0000 1.9800 """ """ dihedral_coeff oc3-ac1-oc3-ac1 bb13 0.0000 1.9800 1.9800 """ """ dihedral_coeff oc3-ac1-oc3-ac1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 156.7000 """ if """ $(is_typelabel(dihedral,ac1-oc3-ac1-oc3)) """ then """ dihedral_coeff ac1-oc3-ac1-oc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ac1-oc3-ac1-oc3 aat 0.0000 111.5000 156.7000 """ """ dihedral_coeff ac1-oc3-ac1-oc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9800 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc3 mbt 0.0000 0.0000 0.0000 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc3 bb13 0.0000 1.9800 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 156.7000 """ if """ $(is_typelabel(dihedral,oc4-ac1-oc3-ac1)) """ then """ dihedral_coeff oc4-ac1-oc3-ac1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc4-ac1-oc3-ac1 aat 0.0000 105.0000 156.7000 """ """ dihedral_coeff oc4-ac1-oc3-ac1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8100 1.9800 """ """ dihedral_coeff oc4-ac1-oc3-ac1 mbt 0.0000 0.0000 0.0000 1.9800 """ """ dihedral_coeff oc4-ac1-oc3-ac1 bb13 0.0000 1.8100 1.9800 """ """ dihedral_coeff oc4-ac1-oc3-ac1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105.0000 156.7000 """ if """ $(is_typelabel(dihedral,ac1-oc3-ac1-oc4)) """ then """ dihedral_coeff ac1-oc3-ac1-oc4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ac1-oc3-ac1-oc4 aat 0.0000 105.0000 156.7000 """ """ dihedral_coeff ac1-oc3-ac1-oc4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8100 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc4 mbt 0.0000 0.0000 0.0000 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc4 bb13 0.0000 1.8100 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105.0000 156.7000 """ if """ $(is_typelabel(dihedral,oc3-ac1-oc4-hoc)) """ then """ dihedral_coeff oc3-ac1-oc4-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc3-ac1-oc4-hoc aat 0.0000 105.0000 115.0000 """ """ dihedral_coeff oc3-ac1-oc4-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9800 0.9290 """ """ dihedral_coeff oc3-ac1-oc4-hoc mbt 0.0000 0.0000 0.0000 1.8100 """ """ dihedral_coeff oc3-ac1-oc4-hoc bb13 0.0000 1.9800 0.9290 """ """ dihedral_coeff oc3-ac1-oc4-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc4-ac1-oc3)) """ then """ dihedral_coeff hoc-oc4-ac1-oc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc4-ac1-oc3 aat 0.0000 105.0000 115.0000 """ """ dihedral_coeff hoc-oc4-ac1-oc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9800 0.9290 """ """ dihedral_coeff hoc-oc4-ac1-oc3 mbt 0.0000 0.0000 0.0000 1.8100 """ """ dihedral_coeff hoc-oc4-ac1-oc3 bb13 0.0000 1.9800 0.9290 """ """ dihedral_coeff hoc-oc4-ac1-oc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc4-ac1-oc4-hoc)) """ then """ dihedral_coeff oc4-ac1-oc4-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc4-ac1-oc4-hoc aat 0.0000 121.0000 115.0000 """ """ dihedral_coeff oc4-ac1-oc4-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8100 0.9290 """ """ dihedral_coeff oc4-ac1-oc4-hoc mbt 0.0000 0.0000 0.0000 1.8100 """ """ dihedral_coeff oc4-ac1-oc4-hoc bb13 0.0000 1.8100 0.9290 """ """ dihedral_coeff oc4-ac1-oc4-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 121.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc4-ac1-oc4)) """ then """ dihedral_coeff hoc-oc4-ac1-oc4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc4-ac1-oc4 aat 0.0000 121.0000 115.0000 """ """ dihedral_coeff hoc-oc4-ac1-oc4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8100 0.9290 """ """ dihedral_coeff hoc-oc4-ac1-oc4 mbt 0.0000 0.0000 0.0000 1.8100 """ """ dihedral_coeff hoc-oc4-ac1-oc4 bb13 0.0000 1.8100 0.9290 """ """ dihedral_coeff hoc-oc4-ac1-oc4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 121.0000 115.0000 """ #=== END kim interactions ==================================== timestep $(0.00025*v__u_time) timestep 0.24999999999999997224 # Set up variables that are in metal units regardless of model's native units variable fmax_eVperA equal fmax/${_u_force} variable fmax_eVperA equal fmax/23.0605480120695 variable delx_A equal (xhi-xlo)/${_u_distance} variable delx_A equal (xhi-xlo)/1 variable dely_A equal (yhi-ylo)/${_u_distance} variable dely_A equal (yhi-ylo)/1 variable delz_A equal (zhi-zlo)/${_u_distance} variable delz_A equal (zhi-zlo)/1 variable xy_A equal xy/${_u_distance} variable xy_A equal xy/1 variable xz_A equal xz/${_u_distance} variable xz_A equal xz/1 variable yz_A equal yz/${_u_distance} variable yz_A equal yz/1 variable E_eV equal pe/${_u_energy} # Note that we will use thermo_modify norm yes later, so this is automatically per atom variable E_eV equal pe/23.0605480120695 variable pxx_bar equal pxx/${_u_pressure} variable pxx_bar equal pxx/0.986923266716013 variable pyy_bar equal pyy/${_u_pressure} variable pyy_bar equal pyy/0.986923266716013 variable pzz_bar equal pzz/${_u_pressure} variable pzz_bar equal pzz/0.986923266716013 variable pxy_bar equal pxy/${_u_pressure} variable pxy_bar equal pxy/0.986923266716013 variable pyz_bar equal pyz/${_u_pressure} variable pyz_bar equal pyz/0.986923266716013 variable pxz_bar equal pxz/${_u_pressure} variable pxz_bar equal pxz/0.986923266716013 thermo 1000 thermo_style custom step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar pe pxx pyy pzz pxy pxz pyz thermo_modify norm yes # Do a sequence of minimizations alternating between box minimization and # minimization of internal atom positions variable num loop 1 100 label minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 1 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.5449999999999999289 variable xhi_orig string $(xhi) variable xhi_orig string 8.5449999999999999289 variable ylo_orig string $(ylo) variable ylo_orig string -7.4669999999999996376 variable yhi_orig string $(yhi) variable yhi_orig string 7.4669999999999996376 variable zlo_orig string $(zlo) variable zlo_orig string -6.0715000000000003411 variable zhi_orig string $(zhi) variable zhi_orig string 6.0715000000000003411 variable xy_orig string $(xy) variable xy_orig string 0 variable xz_orig string $(xz) variable xz_orig string 0 variable yz_orig string $(yz) variable yz_orig string 0 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5022749999999991388 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5022749999999991388 8.5022749999999991388 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5022749999999991388 8.5022749999999991388 y final -7.4296649999999999636 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5022749999999991388 8.5022749999999991388 y final -7.4296649999999999636 7.4296649999999999636 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5022749999999991388 8.5022749999999991388 y final -7.4296649999999999636 7.4296649999999999636 z final -6.0411425000000003038 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5022749999999991388 8.5022749999999991388 y final -7.4296649999999999636 7.4296649999999999636 z final -6.0411425000000003038 6.0411425000000003038 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5022749999999991388 8.5022749999999991388 y final -7.4296649999999999636 7.4296649999999999636 z final -6.0411425000000003038 6.0411425000000003038 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5022749999999991388 8.5022749999999991388 y final -7.4296649999999999636 7.4296649999999999636 z final -6.0411425000000003038 6.0411425000000003038 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5022749999999991388 8.5022749999999991388 y final -7.4296649999999999636 7.4296649999999999636 z final -6.0411425000000003038 6.0411425000000003038 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.502275 -7.467 -6.0715) to (8.502275 7.467 6.0715) with tilt (0 0 0) triclinic box = (-8.502275 -7.429665 -6.0715) to (8.502275 7.429665 6.0715) with tilt (0 0 0) triclinic box = (-8.502275 -7.429665 -6.0411425) to (8.502275 7.429665 6.0411425) with tilt (0 0 0) triclinic box = (-8.502275 -7.429665 -6.0411425) to (8.502275 7.429665 6.0411425) with tilt (0 0 0) triclinic box = (-8.502275 -7.429665 -6.0411425) to (8.502275 7.429665 6.0411425) with tilt (0 0 0) triclinic box = (-8.502275 -7.429665 -6.0411425) to (8.502275 7.429665 6.0411425) with tilt (0 0 0) run 0 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/SM_039297821658_001#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29139591 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021308595 estimated relative force accuracy = 6.41702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 3 3 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1448052 -3.8028053 2550.5033 24407.564 12477.086 -565.3583 -21334.753 -472.07476 -87.694774 2517.151 24088.393 12313.927 -557.96526 -21055.764 -465.90157 Loop time of 1.352e-06 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.352e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88662 ave 88662 max 88662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88662 Ave neighs/atom = 410.47222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12973.157010029051889 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5044112500000004218 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5044112500000004218 8.5044112500000004218 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5044112500000004218 8.5044112500000004218 y final -7.4315317499999995476 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5044112500000004218 8.5044112500000004218 y final -7.4315317499999995476 7.4315317499999995476 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5044112500000004218 8.5044112500000004218 y final -7.4315317499999995476 7.4315317499999995476 z final -6.0426603750000005277 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5044112500000004218 8.5044112500000004218 y final -7.4315317499999995476 7.4315317499999995476 z final -6.0426603750000005277 6.0426603750000005277 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5044112500000004218 8.5044112500000004218 y final -7.4315317499999995476 7.4315317499999995476 z final -6.0426603750000005277 6.0426603750000005277 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5044112500000004218 8.5044112500000004218 y final -7.4315317499999995476 7.4315317499999995476 z final -6.0426603750000005277 6.0426603750000005277 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5044112500000004218 8.5044112500000004218 y final -7.4315317499999995476 7.4315317499999995476 z final -6.0426603750000005277 6.0426603750000005277 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5044113 -7.429665 -6.0411425) to (8.5044113 7.429665 6.0411425) with tilt (0 0 0) triclinic box = (-8.5044113 -7.4315317 -6.0411425) to (8.5044113 7.4315317 6.0411425) with tilt (0 0 0) triclinic box = (-8.5044113 -7.4315317 -6.0426604) to (8.5044113 7.4315317 6.0426604) with tilt (0 0 0) triclinic box = (-8.5044113 -7.4315317 -6.0426604) to (8.5044113 7.4315317 6.0426604) with tilt (0 0 0) triclinic box = (-8.5044113 -7.4315317 -6.0426604) to (8.5044113 7.4315317 6.0426604) with tilt (0 0 0) triclinic box = (-8.5044113 -7.4315317 -6.0426604) to (8.5044113 7.4315317 6.0426604) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28871051 grid = 24 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00026782541 estimated relative force accuracy = 8.0654827e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1399128 -3.8028873 1810.8443 23682.45 11744.479 -565.27826 -21349.277 -472.18074 -87.696664 1787.1643 23372.761 11590.9 -557.88626 -21070.098 -466.00616 Loop time of 5e-07 on 1 procs for 0 steps with 216 atoms 200.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88590 ave 88590 max 88590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88590 Ave neighs/atom = 410.13889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12250.275151656891467 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5065474999999999284 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5065474999999999284 8.5065474999999999284 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5065474999999999284 8.5065474999999999284 y final -7.4333985000000000198 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5065474999999999284 8.5065474999999999284 y final -7.4333985000000000198 7.4333985000000000198 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5065474999999999284 8.5065474999999999284 y final -7.4333985000000000198 7.4333985000000000198 z final -6.0441782500000007516 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5065474999999999284 8.5065474999999999284 y final -7.4333985000000000198 7.4333985000000000198 z final -6.0441782500000007516 6.0441782500000007516 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5065474999999999284 8.5065474999999999284 y final -7.4333985000000000198 7.4333985000000000198 z final -6.0441782500000007516 6.0441782500000007516 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5065474999999999284 8.5065474999999999284 y final -7.4333985000000000198 7.4333985000000000198 z final -6.0441782500000007516 6.0441782500000007516 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5065474999999999284 8.5065474999999999284 y final -7.4333985000000000198 7.4333985000000000198 z final -6.0441782500000007516 6.0441782500000007516 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5065475 -7.4315317 -6.0426604) to (8.5065475 7.4315317 6.0426604) with tilt (0 0 0) triclinic box = (-8.5065475 -7.4333985 -6.0426604) to (8.5065475 7.4333985 6.0426604) with tilt (0 0 0) triclinic box = (-8.5065475 -7.4333985 -6.0441783) to (8.5065475 7.4333985 6.0441783) with tilt (0 0 0) triclinic box = (-8.5065475 -7.4333985 -6.0441783) to (8.5065475 7.4333985 6.0441783) with tilt (0 0 0) triclinic box = (-8.5065475 -7.4333985 -6.0441783) to (8.5065475 7.4333985 6.0441783) with tilt (0 0 0) triclinic box = (-8.5065475 -7.4333985 -6.0441783) to (8.5065475 7.4333985 6.0441783) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29137099 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021337875 estimated relative force accuracy = 6.4258377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1350213 -3.8029671 1070.9929 22957.555 11011.917 -565.19407 -21363.929 -472.25871 -87.698506 1056.9878 22657.345 10867.917 -557.80318 -21084.559 -466.08311 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88590 ave 88590 max 88590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88590 Ave neighs/atom = 410.13889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11527.416853973754769 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.508683749999999435 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.508683749999999435 8.508683749999999435 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.508683749999999435 8.508683749999999435 y final -7.4352652499999996039 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.508683749999999435 8.508683749999999435 y final -7.4352652499999996039 7.4352652499999996039 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.508683749999999435 8.508683749999999435 y final -7.4352652499999996039 7.4352652499999996039 z final -6.0456961250000000874 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.508683749999999435 8.508683749999999435 y final -7.4352652499999996039 7.4352652499999996039 z final -6.0456961250000000874 6.0456961250000000874 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.508683749999999435 8.508683749999999435 y final -7.4352652499999996039 7.4352652499999996039 z final -6.0456961250000000874 6.0456961250000000874 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.508683749999999435 8.508683749999999435 y final -7.4352652499999996039 7.4352652499999996039 z final -6.0456961250000000874 6.0456961250000000874 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.508683749999999435 8.508683749999999435 y final -7.4352652499999996039 7.4352652499999996039 z final -6.0456961250000000874 6.0456961250000000874 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5086837 -7.4333985 -6.0441783) to (8.5086837 7.4333985 6.0441783) with tilt (0 0 0) triclinic box = (-8.5086837 -7.4352652 -6.0441783) to (8.5086837 7.4352652 6.0441783) with tilt (0 0 0) triclinic box = (-8.5086837 -7.4352652 -6.0456961) to (8.5086837 7.4352652 6.0456961) with tilt (0 0 0) triclinic box = (-8.5086837 -7.4352652 -6.0456961) to (8.5086837 7.4352652 6.0456961) with tilt (0 0 0) triclinic box = (-8.5086837 -7.4352652 -6.0456961) to (8.5086837 7.4352652 6.0456961) with tilt (0 0 0) triclinic box = (-8.5086837 -7.4352652 -6.0456961) to (8.5086837 7.4352652 6.0456961) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29135854 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021352528 estimated relative force accuracy = 6.4302504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1301342 -3.8030411 332.83746 22233.258 10280.296 -565.09139 -21377.933 -472.32768 -87.700211 328.48503 21942.52 10145.863 -557.70184 -21098.379 -466.15118 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88590 ave 88590 max 88590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88590 Ave neighs/atom = 410.13889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10805.622789695269603 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5108200000000007179 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5108200000000007179 8.5108200000000007179 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5108200000000007179 8.5108200000000007179 y final -7.4371319999999991879 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5108200000000007179 8.5108200000000007179 y final -7.4371319999999991879 7.4371319999999991879 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5108200000000007179 8.5108200000000007179 y final -7.4371319999999991879 7.4371319999999991879 z final -6.0472140000000003113 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5108200000000007179 8.5108200000000007179 y final -7.4371319999999991879 7.4371319999999991879 z final -6.0472140000000003113 6.0472140000000003113 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5108200000000007179 8.5108200000000007179 y final -7.4371319999999991879 7.4371319999999991879 z final -6.0472140000000003113 6.0472140000000003113 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5108200000000007179 8.5108200000000007179 y final -7.4371319999999991879 7.4371319999999991879 z final -6.0472140000000003113 6.0472140000000003113 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5108200000000007179 8.5108200000000007179 y final -7.4371319999999991879 7.4371319999999991879 z final -6.0472140000000003113 6.0472140000000003113 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.51082 -7.4352652 -6.0456961) to (8.51082 7.4352652 6.0456961) with tilt (0 0 0) triclinic box = (-8.51082 -7.437132 -6.0456961) to (8.51082 7.437132 6.0456961) with tilt (0 0 0) triclinic box = (-8.51082 -7.437132 -6.047214) to (8.51082 7.437132 6.047214) with tilt (0 0 0) triclinic box = (-8.51082 -7.437132 -6.047214) to (8.51082 7.437132 6.047214) with tilt (0 0 0) triclinic box = (-8.51082 -7.437132 -6.047214) to (8.51082 7.437132 6.047214) with tilt (0 0 0) triclinic box = (-8.51082 -7.437132 -6.047214) to (8.51082 7.437132 6.047214) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29134608 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021367189 estimated relative force accuracy = 6.4346656e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.125242 -3.8031092 -404.45309 21509.635 9549.6758 -565.06666 -21391.877 -472.44125 -87.701783 -399.16416 21228.359 9424.7972 -557.67743 -21112.141 -466.26326 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88536 ave 88536 max 88536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88536 Ave neighs/atom = 409.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10084.664099646695831 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5129562500000002245 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5129562500000002245 8.5129562500000002245 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5129562500000002245 8.5129562500000002245 y final -7.4389987499999996601 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5129562500000002245 8.5129562500000002245 y final -7.4389987499999996601 7.4389987499999996601 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5129562500000002245 8.5129562500000002245 y final -7.4389987499999996601 7.4389987499999996601 z final -6.0487318750000005352 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5129562500000002245 8.5129562500000002245 y final -7.4389987499999996601 7.4389987499999996601 z final -6.0487318750000005352 6.0487318750000005352 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5129562500000002245 8.5129562500000002245 y final -7.4389987499999996601 7.4389987499999996601 z final -6.0487318750000005352 6.0487318750000005352 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5129562500000002245 8.5129562500000002245 y final -7.4389987499999996601 7.4389987499999996601 z final -6.0487318750000005352 6.0487318750000005352 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5129562500000002245 8.5129562500000002245 y final -7.4389987499999996601 7.4389987499999996601 z final -6.0487318750000005352 6.0487318750000005352 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5129563 -7.437132 -6.047214) to (8.5129563 7.437132 6.047214) with tilt (0 0 0) triclinic box = (-8.5129563 -7.4389987 -6.047214) to (8.5129563 7.4389987 6.047214) with tilt (0 0 0) triclinic box = (-8.5129563 -7.4389987 -6.0487319) to (8.5129563 7.4389987 6.0487319) with tilt (0 0 0) triclinic box = (-8.5129563 -7.4389987 -6.0487319) to (8.5129563 7.4389987 6.0487319) with tilt (0 0 0) triclinic box = (-8.5129563 -7.4389987 -6.0487319) to (8.5129563 7.4389987 6.0487319) with tilt (0 0 0) triclinic box = (-8.5129563 -7.4389987 -6.0487319) to (8.5129563 7.4389987 6.0487319) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29133362 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021381859 estimated relative force accuracy = 6.4390835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1203498 -3.8031752 -1141.9112 20786.538 8819.0957 -564.98942 -21406.239 -472.50956 -87.703304 -1126.9787 20514.718 8703.7707 -557.60121 -21126.315 -466.33068 Loop time of 5.01e-07 on 1 procs for 0 steps with 216 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88482 ave 88482 max 88482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88482 Ave neighs/atom = 409.63889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9363.8366418549376249 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5150924999999997311 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5150924999999997311 8.5150924999999997311 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5150924999999997311 8.5150924999999997311 y final -7.4408655000000001323 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5150924999999997311 8.5150924999999997311 y final -7.4408655000000001323 7.4408655000000001323 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5150924999999997311 8.5150924999999997311 y final -7.4408655000000001323 7.4408655000000001323 z final -6.0502497500000007591 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5150924999999997311 8.5150924999999997311 y final -7.4408655000000001323 7.4408655000000001323 z final -6.0502497500000007591 6.0502497500000007591 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5150924999999997311 8.5150924999999997311 y final -7.4408655000000001323 7.4408655000000001323 z final -6.0502497500000007591 6.0502497500000007591 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5150924999999997311 8.5150924999999997311 y final -7.4408655000000001323 7.4408655000000001323 z final -6.0502497500000007591 6.0502497500000007591 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5150924999999997311 8.5150924999999997311 y final -7.4408655000000001323 7.4408655000000001323 z final -6.0502497500000007591 6.0502497500000007591 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5150925 -7.4389987 -6.0487319) to (8.5150925 7.4389987 6.0487319) with tilt (0 0 0) triclinic box = (-8.5150925 -7.4408655 -6.0487319) to (8.5150925 7.4408655 6.0487319) with tilt (0 0 0) triclinic box = (-8.5150925 -7.4408655 -6.0502498) to (8.5150925 7.4408655 6.0502498) with tilt (0 0 0) triclinic box = (-8.5150925 -7.4408655 -6.0502498) to (8.5150925 7.4408655 6.0502498) with tilt (0 0 0) triclinic box = (-8.5150925 -7.4408655 -6.0502498) to (8.5150925 7.4408655 6.0502498) with tilt (0 0 0) triclinic box = (-8.5150925 -7.4408655 -6.0502498) to (8.5150925 7.4408655 6.0502498) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29132117 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021396538 estimated relative force accuracy = 6.4435039e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1154579 -3.8032357 -1878.617 20064.304 8089.3154 -564.90246 -21420.631 -472.58552 -87.704699 -1854.0508 19801.928 7983.5336 -557.51538 -21140.519 -466.40564 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88464 ave 88464 max 88464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88464 Ave neighs/atom = 409.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8643.8036975259310566 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5172287500000010141 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5172287500000010141 8.5172287500000010141 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5172287500000010141 8.5172287500000010141 y final -7.4427322499999997163 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5172287500000010141 8.5172287500000010141 y final -7.4427322499999997163 7.4427322499999997163 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5172287500000010141 8.5172287500000010141 y final -7.4427322499999997163 7.4427322499999997163 z final -6.0517676250000000948 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5172287500000010141 8.5172287500000010141 y final -7.4427322499999997163 7.4427322499999997163 z final -6.0517676250000000948 6.0517676250000000948 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5172287500000010141 8.5172287500000010141 y final -7.4427322499999997163 7.4427322499999997163 z final -6.0517676250000000948 6.0517676250000000948 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5172287500000010141 8.5172287500000010141 y final -7.4427322499999997163 7.4427322499999997163 z final -6.0517676250000000948 6.0517676250000000948 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5172287500000010141 8.5172287500000010141 y final -7.4427322499999997163 7.4427322499999997163 z final -6.0517676250000000948 6.0517676250000000948 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5172288 -7.4408655 -6.0502498) to (8.5172288 7.4408655 6.0502498) with tilt (0 0 0) triclinic box = (-8.5172288 -7.4427322 -6.0502498) to (8.5172288 7.4427322 6.0502498) with tilt (0 0 0) triclinic box = (-8.5172288 -7.4427322 -6.0517676) to (8.5172288 7.4427322 6.0517676) with tilt (0 0 0) triclinic box = (-8.5172288 -7.4427322 -6.0517676) to (8.5172288 7.4427322 6.0517676) with tilt (0 0 0) triclinic box = (-8.5172288 -7.4427322 -6.0517676) to (8.5172288 7.4427322 6.0517676) with tilt (0 0 0) triclinic box = (-8.5172288 -7.4427322 -6.0517676) to (8.5172288 7.4427322 6.0517676) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29130872 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021411225 estimated relative force accuracy = 6.4479269e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1105661 -3.8032919 -2614.6611 19342.678 7360.1782 -564.82331 -21434.982 -472.67324 -87.705997 -2580.4699 19089.739 7263.9311 -557.43727 -21154.683 -466.49221 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88446 ave 88446 max 88446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88446 Ave neighs/atom = 409.47222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7924.4001435992222468 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5193650000000005207 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5193650000000005207 8.5193650000000005207 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5193650000000005207 8.5193650000000005207 y final -7.4445989999999993003 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5193650000000005207 8.5193650000000005207 y final -7.4445989999999993003 7.4445989999999993003 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5193650000000005207 8.5193650000000005207 y final -7.4445989999999993003 7.4445989999999993003 z final -6.0532855000000003187 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5193650000000005207 8.5193650000000005207 y final -7.4445989999999993003 7.4445989999999993003 z final -6.0532855000000003187 6.0532855000000003187 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5193650000000005207 8.5193650000000005207 y final -7.4445989999999993003 7.4445989999999993003 z final -6.0532855000000003187 6.0532855000000003187 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5193650000000005207 8.5193650000000005207 y final -7.4445989999999993003 7.4445989999999993003 z final -6.0532855000000003187 6.0532855000000003187 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5193650000000005207 8.5193650000000005207 y final -7.4445989999999993003 7.4445989999999993003 z final -6.0532855000000003187 6.0532855000000003187 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.519365 -7.4427322 -6.0517676) to (8.519365 7.4427322 6.0517676) with tilt (0 0 0) triclinic box = (-8.519365 -7.444599 -6.0517676) to (8.519365 7.444599 6.0517676) with tilt (0 0 0) triclinic box = (-8.519365 -7.444599 -6.0532855) to (8.519365 7.444599 6.0532855) with tilt (0 0 0) triclinic box = (-8.519365 -7.444599 -6.0532855) to (8.519365 7.444599 6.0532855) with tilt (0 0 0) triclinic box = (-8.519365 -7.444599 -6.0532855) to (8.519365 7.444599 6.0532855) with tilt (0 0 0) triclinic box = (-8.519365 -7.444599 -6.0532855) to (8.519365 7.444599 6.0532855) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29129626 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021425921 estimated relative force accuracy = 6.4523525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1056735 -3.8033432 -3349.947 18621.751 6631.73 -564.74284 -21449.32 -472.74368 -87.707177 -3306.1407 18378.239 6545.0087 -557.35785 -21168.833 -466.56174 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88398 ave 88398 max 88398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88398 Ave neighs/atom = 409.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7205.7024662782423547 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5215012500000000273 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5215012500000000273 8.5215012500000000273 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5215012500000000273 8.5215012500000000273 y final -7.4464657499999997725 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5215012500000000273 8.5215012500000000273 y final -7.4464657499999997725 7.4464657499999997725 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5215012500000000273 8.5215012500000000273 y final -7.4464657499999997725 7.4464657499999997725 z final -6.0548033750000005426 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5215012500000000273 8.5215012500000000273 y final -7.4464657499999997725 7.4464657499999997725 z final -6.0548033750000005426 6.0548033750000005426 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5215012500000000273 8.5215012500000000273 y final -7.4464657499999997725 7.4464657499999997725 z final -6.0548033750000005426 6.0548033750000005426 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5215012500000000273 8.5215012500000000273 y final -7.4464657499999997725 7.4464657499999997725 z final -6.0548033750000005426 6.0548033750000005426 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5215012500000000273 8.5215012500000000273 y final -7.4464657499999997725 7.4464657499999997725 z final -6.0548033750000005426 6.0548033750000005426 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5215013 -7.444599 -6.0532855) to (8.5215013 7.444599 6.0532855) with tilt (0 0 0) triclinic box = (-8.5215013 -7.4464657 -6.0532855) to (8.5215013 7.4464657 6.0532855) with tilt (0 0 0) triclinic box = (-8.5215013 -7.4464657 -6.0548034) to (8.5215013 7.4464657 6.0548034) with tilt (0 0 0) triclinic box = (-8.5215013 -7.4464657 -6.0548034) to (8.5215013 7.4464657 6.0548034) with tilt (0 0 0) triclinic box = (-8.5215013 -7.4464657 -6.0548034) to (8.5215013 7.4464657 6.0548034) with tilt (0 0 0) triclinic box = (-8.5215013 -7.4464657 -6.0548034) to (8.5215013 7.4464657 6.0548034) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29128381 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021440626 estimated relative force accuracy = 6.4567807e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1007815 -3.8033892 -4084.5169 17901.606 5904.0865 -564.66105 -21463.674 -472.82088 -87.708238 -4031.1048 17667.512 5826.8803 -557.27712 -21182.999 -466.63793 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88380 ave 88380 max 88380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88380 Ave neighs/atom = 409.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6487.7623874819191769 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5236374999999995339 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5236374999999995339 8.5236374999999995339 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5236374999999995339 8.5236374999999995339 y final -7.4483325000000002447 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5236374999999995339 8.5236374999999995339 y final -7.4483325000000002447 7.4483325000000002447 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5236374999999995339 8.5236374999999995339 y final -7.4483325000000002447 7.4483325000000002447 z final -6.0563212500000007665 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5236374999999995339 8.5236374999999995339 y final -7.4483325000000002447 7.4483325000000002447 z final -6.0563212500000007665 6.0563212500000007665 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5236374999999995339 8.5236374999999995339 y final -7.4483325000000002447 7.4483325000000002447 z final -6.0563212500000007665 6.0563212500000007665 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5236374999999995339 8.5236374999999995339 y final -7.4483325000000002447 7.4483325000000002447 z final -6.0563212500000007665 6.0563212500000007665 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5236374999999995339 8.5236374999999995339 y final -7.4483325000000002447 7.4483325000000002447 z final -6.0563212500000007665 6.0563212500000007665 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5236375 -7.4464657 -6.0548034) to (8.5236375 7.4464657 6.0548034) with tilt (0 0 0) triclinic box = (-8.5236375 -7.4483325 -6.0548034) to (8.5236375 7.4483325 6.0548034) with tilt (0 0 0) triclinic box = (-8.5236375 -7.4483325 -6.0563213) to (8.5236375 7.4483325 6.0563213) with tilt (0 0 0) triclinic box = (-8.5236375 -7.4483325 -6.0563213) to (8.5236375 7.4483325 6.0563213) with tilt (0 0 0) triclinic box = (-8.5236375 -7.4483325 -6.0563213) to (8.5236375 7.4483325 6.0563213) with tilt (0 0 0) triclinic box = (-8.5236375 -7.4483325 -6.0563213) to (8.5236375 7.4483325 6.0563213) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29127136 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021455338 estimated relative force accuracy = 6.4612115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0958899 -3.803431 -4818.4179 17182.035 5177.0715 -564.57582 -21477.987 -472.89455 -87.709203 -4755.4088 16957.35 5109.3723 -557.19301 -21197.126 -466.71063 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88368 ave 88368 max 88368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88368 Ave neighs/atom = 409.11111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5770.4379837204205614 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5257737500000008168 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5257737500000008168 8.5257737500000008168 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5257737500000008168 8.5257737500000008168 y final -7.4501992499999998287 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5257737500000008168 8.5257737500000008168 y final -7.4501992499999998287 7.4501992499999998287 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5257737500000008168 8.5257737500000008168 y final -7.4501992499999998287 7.4501992499999998287 z final -6.0578391250000001023 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5257737500000008168 8.5257737500000008168 y final -7.4501992499999998287 7.4501992499999998287 z final -6.0578391250000001023 6.0578391250000001023 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5257737500000008168 8.5257737500000008168 y final -7.4501992499999998287 7.4501992499999998287 z final -6.0578391250000001023 6.0578391250000001023 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5257737500000008168 8.5257737500000008168 y final -7.4501992499999998287 7.4501992499999998287 z final -6.0578391250000001023 6.0578391250000001023 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5257737500000008168 8.5257737500000008168 y final -7.4501992499999998287 7.4501992499999998287 z final -6.0578391250000001023 6.0578391250000001023 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5257738 -7.4483325 -6.0563213) to (8.5257738 7.4483325 6.0563213) with tilt (0 0 0) triclinic box = (-8.5257738 -7.4501992 -6.0563213) to (8.5257738 7.4501992 6.0563213) with tilt (0 0 0) triclinic box = (-8.5257738 -7.4501992 -6.0578391) to (8.5257738 7.4501992 6.0578391) with tilt (0 0 0) triclinic box = (-8.5257738 -7.4501992 -6.0578391) to (8.5257738 7.4501992 6.0578391) with tilt (0 0 0) triclinic box = (-8.5257738 -7.4501992 -6.0578391) to (8.5257738 7.4501992 6.0578391) with tilt (0 0 0) triclinic box = (-8.5257738 -7.4501992 -6.0578391) to (8.5257738 7.4501992 6.0578391) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29125891 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002147006 estimated relative force accuracy = 6.4656448e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0909973 -3.8034673 -5551.5638 16463.358 4450.749 -564.49759 -21492.298 -472.98042 -87.71004 -5478.9675 16248.071 4392.5478 -557.11581 -21211.249 -466.79538 Loop time of 5.51e-07 on 1 procs for 0 steps with 216 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88320 ave 88320 max 88320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88320 Ave neighs/atom = 408.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5053.8837513654043505 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5279100000000003234 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5279100000000003234 8.5279100000000003234 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5279100000000003234 8.5279100000000003234 y final -7.4520659999999994128 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5279100000000003234 8.5279100000000003234 y final -7.4520659999999994128 7.4520659999999994128 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5279100000000003234 8.5279100000000003234 y final -7.4520659999999994128 7.4520659999999994128 z final -6.0593570000000003262 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5279100000000003234 8.5279100000000003234 y final -7.4520659999999994128 7.4520659999999994128 z final -6.0593570000000003262 6.0593570000000003262 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5279100000000003234 8.5279100000000003234 y final -7.4520659999999994128 7.4520659999999994128 z final -6.0593570000000003262 6.0593570000000003262 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5279100000000003234 8.5279100000000003234 y final -7.4520659999999994128 7.4520659999999994128 z final -6.0593570000000003262 6.0593570000000003262 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5279100000000003234 8.5279100000000003234 y final -7.4520659999999994128 7.4520659999999994128 z final -6.0593570000000003262 6.0593570000000003262 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.52791 -7.4501992 -6.0578391) to (8.52791 7.4501992 6.0578391) with tilt (0 0 0) triclinic box = (-8.52791 -7.452066 -6.0578391) to (8.52791 7.452066 6.0578391) with tilt (0 0 0) triclinic box = (-8.52791 -7.452066 -6.059357) to (8.52791 7.452066 6.059357) with tilt (0 0 0) triclinic box = (-8.52791 -7.452066 -6.059357) to (8.52791 7.452066 6.059357) with tilt (0 0 0) triclinic box = (-8.52791 -7.452066 -6.059357) to (8.52791 7.452066 6.059357) with tilt (0 0 0) triclinic box = (-8.52791 -7.452066 -6.059357) to (8.52791 7.452066 6.059357) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29124646 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002148479 estimated relative force accuracy = 6.4700807e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.086105 -3.8034991 -6283.9995 15745.204 3725.1941 -564.41534 -21506.605 -473.0483 -87.710774 -6201.8253 15539.309 3676.4807 -557.03463 -21225.369 -466.86238 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88296 ave 88296 max 88296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88296 Ave neighs/atom = 408.77778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4337.9879766777412442 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.53004624999999983 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.53004624999999983 8.53004624999999983 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.53004624999999983 8.53004624999999983 y final -7.4539327499999989968 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.53004624999999983 8.53004624999999983 y final -7.4539327499999989968 7.4539327499999989968 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.53004624999999983 8.53004624999999983 y final -7.4539327499999989968 7.4539327499999989968 z final -6.0608748750000005501 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.53004624999999983 8.53004624999999983 y final -7.4539327499999989968 7.4539327499999989968 z final -6.0608748750000005501 6.0608748750000005501 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.53004624999999983 8.53004624999999983 y final -7.4539327499999989968 7.4539327499999989968 z final -6.0608748750000005501 6.0608748750000005501 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.53004624999999983 8.53004624999999983 y final -7.4539327499999989968 7.4539327499999989968 z final -6.0608748750000005501 6.0608748750000005501 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.53004624999999983 8.53004624999999983 y final -7.4539327499999989968 7.4539327499999989968 z final -6.0608748750000005501 6.0608748750000005501 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5300462 -7.452066 -6.059357) to (8.5300462 7.452066 6.059357) with tilt (0 0 0) triclinic box = (-8.5300462 -7.4539327 -6.059357) to (8.5300462 7.4539327 6.059357) with tilt (0 0 0) triclinic box = (-8.5300462 -7.4539327 -6.0608749) to (8.5300462 7.4539327 6.0608749) with tilt (0 0 0) triclinic box = (-8.5300462 -7.4539327 -6.0608749) to (8.5300462 7.4539327 6.0608749) with tilt (0 0 0) triclinic box = (-8.5300462 -7.4539327 -6.0608749) to (8.5300462 7.4539327 6.0608749) with tilt (0 0 0) triclinic box = (-8.5300462 -7.4539327 -6.0608749) to (8.5300462 7.4539327 6.0608749) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29123401 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021499529 estimated relative force accuracy = 6.4745193e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.081213 -3.803526 -7015.754 15027.808 3000.3264 -564.33162 -21520.877 -473.12452 -87.711394 -6924.0109 14831.293 2961.0919 -556.95201 -21239.455 -466.9376 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88254 ave 88254 max 88254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88254 Ave neighs/atom = 408.58333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3622.7914591707476575 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.532182500000001113 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.532182500000001113 8.532182500000001113 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.532182500000001113 8.532182500000001113 y final -7.4557995000000003571 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.532182500000001113 8.532182500000001113 y final -7.4557995000000003571 7.4557995000000003571 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.532182500000001113 8.532182500000001113 y final -7.4557995000000003571 7.4557995000000003571 z final -6.062392750000000774 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.532182500000001113 8.532182500000001113 y final -7.4557995000000003571 7.4557995000000003571 z final -6.062392750000000774 6.062392750000000774 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.532182500000001113 8.532182500000001113 y final -7.4557995000000003571 7.4557995000000003571 z final -6.062392750000000774 6.062392750000000774 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.532182500000001113 8.532182500000001113 y final -7.4557995000000003571 7.4557995000000003571 z final -6.062392750000000774 6.062392750000000774 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.532182500000001113 8.532182500000001113 y final -7.4557995000000003571 7.4557995000000003571 z final -6.062392750000000774 6.062392750000000774 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5321825 -7.4539327 -6.0608749) to (8.5321825 7.4539327 6.0608749) with tilt (0 0 0) triclinic box = (-8.5321825 -7.4557995 -6.0608749) to (8.5321825 7.4557995 6.0608749) with tilt (0 0 0) triclinic box = (-8.5321825 -7.4557995 -6.0623928) to (8.5321825 7.4557995 6.0623928) with tilt (0 0 0) triclinic box = (-8.5321825 -7.4557995 -6.0623928) to (8.5321825 7.4557995 6.0623928) with tilt (0 0 0) triclinic box = (-8.5321825 -7.4557995 -6.0623928) to (8.5321825 7.4557995 6.0623928) with tilt (0 0 0) triclinic box = (-8.5321825 -7.4557995 -6.0623928) to (8.5321825 7.4557995 6.0623928) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29122156 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021514276 estimated relative force accuracy = 6.4789603e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0763223 -3.8035473 -7746.7549 14311.569 2276.2559 -564.20358 -21535.266 -473.27474 -87.711885 -7645.4526 14124.421 2246.49 -556.82564 -21253.655 -467.08585 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88248 ave 88248 max 88248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88248 Ave neighs/atom = 408.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2908.4859813182943071 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5343187500000006196 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5343187500000006196 8.5343187500000006196 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5343187500000006196 8.5343187500000006196 y final -7.4576662499999999412 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5343187500000006196 8.5343187500000006196 y final -7.4576662499999999412 7.4576662499999999412 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5343187500000006196 8.5343187500000006196 y final -7.4576662499999999412 7.4576662499999999412 z final -6.0639106250000001097 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5343187500000006196 8.5343187500000006196 y final -7.4576662499999999412 7.4576662499999999412 z final -6.0639106250000001097 6.0639106250000001097 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5343187500000006196 8.5343187500000006196 y final -7.4576662499999999412 7.4576662499999999412 z final -6.0639106250000001097 6.0639106250000001097 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5343187500000006196 8.5343187500000006196 y final -7.4576662499999999412 7.4576662499999999412 z final -6.0639106250000001097 6.0639106250000001097 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5343187500000006196 8.5343187500000006196 y final -7.4576662499999999412 7.4576662499999999412 z final -6.0639106250000001097 6.0639106250000001097 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5343188 -7.4557995 -6.0623928) to (8.5343188 7.4557995 6.0623928) with tilt (0 0 0) triclinic box = (-8.5343188 -7.4576662 -6.0623928) to (8.5343188 7.4576662 6.0623928) with tilt (0 0 0) triclinic box = (-8.5343188 -7.4576662 -6.0639106) to (8.5343188 7.4576662 6.0639106) with tilt (0 0 0) triclinic box = (-8.5343188 -7.4576662 -6.0639106) to (8.5343188 7.4576662 6.0639106) with tilt (0 0 0) triclinic box = (-8.5343188 -7.4576662 -6.0639106) to (8.5343188 7.4576662 6.0639106) with tilt (0 0 0) triclinic box = (-8.5343188 -7.4576662 -6.0639106) to (8.5343188 7.4576662 6.0639106) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29120912 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021529032 estimated relative force accuracy = 6.483404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0714298 -3.8035647 -8477.0769 13595.517 1552.7586 -564.14 -21549.502 -473.37086 -87.712287 -8366.2245 13417.732 1532.4536 -556.76289 -21267.705 -467.18072 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87810 ave 87810 max 87810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87810 Ave neighs/atom = 406.52778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2194.6535772118772911 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5364550000000001262 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5364550000000001262 8.5364550000000001262 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5364550000000001262 8.5364550000000001262 y final -7.4595329999999995252 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5364550000000001262 8.5364550000000001262 y final -7.4595329999999995252 7.4595329999999995252 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5364550000000001262 8.5364550000000001262 y final -7.4595329999999995252 7.4595329999999995252 z final -6.0654285000000003336 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5364550000000001262 8.5364550000000001262 y final -7.4595329999999995252 7.4595329999999995252 z final -6.0654285000000003336 6.0654285000000003336 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5364550000000001262 8.5364550000000001262 y final -7.4595329999999995252 7.4595329999999995252 z final -6.0654285000000003336 6.0654285000000003336 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5364550000000001262 8.5364550000000001262 y final -7.4595329999999995252 7.4595329999999995252 z final -6.0654285000000003336 6.0654285000000003336 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5364550000000001262 8.5364550000000001262 y final -7.4595329999999995252 7.4595329999999995252 z final -6.0654285000000003336 6.0654285000000003336 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.536455 -7.4576662 -6.0639106) to (8.536455 7.4576662 6.0639106) with tilt (0 0 0) triclinic box = (-8.536455 -7.459533 -6.0639106) to (8.536455 7.459533 6.0639106) with tilt (0 0 0) triclinic box = (-8.536455 -7.459533 -6.0654285) to (8.536455 7.459533 6.0654285) with tilt (0 0 0) triclinic box = (-8.536455 -7.459533 -6.0654285) to (8.536455 7.459533 6.0654285) with tilt (0 0 0) triclinic box = (-8.536455 -7.459533 -6.0654285) to (8.536455 7.459533 6.0654285) with tilt (0 0 0) triclinic box = (-8.536455 -7.459533 -6.0654285) to (8.536455 7.459533 6.0654285) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29119667 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021543796 estimated relative force accuracy = 6.4878503e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0665365 -3.8035769 -9206.6885 12880.283 830.00934 -564.04197 -21563.756 -473.43666 -87.712568 -9086.2951 12711.851 819.15553 -556.66614 -21281.772 -467.24565 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87684 ave 87684 max 87684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87684 Ave neighs/atom = 405.94444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1481.570619411574171 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 z final -6.0669463750000005575 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 z final -6.0669463750000005575 6.0669463750000005575 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 z final -6.0669463750000005575 6.0669463750000005575 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 z final -6.0669463750000005575 6.0669463750000005575 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 z final -6.0669463750000005575 6.0669463750000005575 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5385912 -7.459533 -6.0654285) to (8.5385912 7.459533 6.0654285) with tilt (0 0 0) triclinic box = (-8.5385912 -7.4613997 -6.0654285) to (8.5385912 7.4613997 6.0654285) with tilt (0 0 0) triclinic box = (-8.5385912 -7.4613997 -6.0669464) to (8.5385912 7.4613997 6.0669464) with tilt (0 0 0) triclinic box = (-8.5385912 -7.4613997 -6.0669464) to (8.5385912 7.4613997 6.0669464) with tilt (0 0 0) triclinic box = (-8.5385912 -7.4613997 -6.0669464) to (8.5385912 7.4613997 6.0669464) with tilt (0 0 0) triclinic box = (-8.5385912 -7.4613997 -6.0669464) to (8.5385912 7.4613997 6.0669464) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28850254 grid = 24 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002708714 estimated relative force accuracy = 8.1572118e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0616446 -3.803583 -9935.0559 12165.881 108.31829 -563.9821 -21577.621 -473.52988 -87.712709 -9805.1379 12006.791 106.90184 -556.60706 -21295.457 -467.33766 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87588 ave 87588 max 87588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87588 Ave neighs/atom = 405.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 769.51828546194110459 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final -6.0684642500000007814 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final -6.0684642500000007814 6.0684642500000007814 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final -6.0684642500000007814 6.0684642500000007814 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final -6.0684642500000007814 6.0684642500000007814 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final -6.0684642500000007814 6.0684642500000007814 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5407275 -7.4613997 -6.0669464) to (8.5407275 7.4613997 6.0669464) with tilt (0 0 0) triclinic box = (-8.5407275 -7.4632665 -6.0669464) to (8.5407275 7.4632665 6.0669464) with tilt (0 0 0) triclinic box = (-8.5407275 -7.4632665 -6.0684643) to (8.5407275 7.4632665 6.0684643) with tilt (0 0 0) triclinic box = (-8.5407275 -7.4632665 -6.0684643) to (8.5407275 7.4632665 6.0684643) with tilt (0 0 0) triclinic box = (-8.5407275 -7.4632665 -6.0684643) to (8.5407275 7.4632665 6.0684643) with tilt (0 0 0) triclinic box = (-8.5407275 -7.4632665 -6.0684643) to (8.5407275 7.4632665 6.0684643) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29117178 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021573351 estimated relative force accuracy = 6.4967506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0567519 -3.8035836 -10662.273 11452.418 -612.70815 -563.83821 -21591.631 -473.54827 -87.712721 -10522.845 11302.657 -604.69593 -556.46505 -21309.283 -467.35581 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87504 ave 87504 max 87504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87504 Ave neighs/atom = 405.11111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 58.372195307237568329 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 8.5428637500000004223 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 8.5428637500000004223 y final -7.4651332500000000536 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 8.5428637500000004223 y final -7.4651332500000000536 7.4651332500000000536 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 8.5428637500000004223 y final -7.4651332500000000536 7.4651332500000000536 z final -6.0699821250000001172 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 8.5428637500000004223 y final -7.4651332500000000536 7.4651332500000000536 z final -6.0699821250000001172 6.0699821250000001172 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 8.5428637500000004223 y final -7.4651332500000000536 7.4651332500000000536 z final -6.0699821250000001172 6.0699821250000001172 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 8.5428637500000004223 y final -7.4651332500000000536 7.4651332500000000536 z final -6.0699821250000001172 6.0699821250000001172 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 8.5428637500000004223 y final -7.4651332500000000536 7.4651332500000000536 z final -6.0699821250000001172 6.0699821250000001172 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5428638 -7.4632665 -6.0684643) to (8.5428638 7.4632665 6.0684643) with tilt (0 0 0) triclinic box = (-8.5428638 -7.4651333 -6.0684643) to (8.5428638 7.4651333 6.0684643) with tilt (0 0 0) triclinic box = (-8.5428638 -7.4651333 -6.0699821) to (8.5428638 7.4651333 6.0699821) with tilt (0 0 0) triclinic box = (-8.5428638 -7.4651333 -6.0699821) to (8.5428638 7.4651333 6.0699821) with tilt (0 0 0) triclinic box = (-8.5428638 -7.4651333 -6.0699821) to (8.5428638 7.4651333 6.0699821) with tilt (0 0 0) triclinic box = (-8.5428638 -7.4651333 -6.0699821) to (8.5428638 7.4651333 6.0699821) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28847658 grid = 24 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00027125402 estimated relative force accuracy = 8.1687342e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0518649 -3.8035787 -11388.357 10739.853 -1333.0265 -563.78406 -21605.967 -473.52476 -87.71261 -11239.434 10599.41 -1315.5948 -556.4116 -21323.432 -467.33261 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87432 ave 87432 max 87432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87432 Ave neighs/atom = 404.77778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 8.5449999999999999289 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 8.5449999999999999289 y final -7.4669999999999996376 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 8.5449999999999999289 y final -7.4669999999999996376 7.4669999999999996376 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 8.5449999999999999289 y final -7.4669999999999996376 7.4669999999999996376 z final -6.0715000000000003411 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 8.5449999999999999289 y final -7.4669999999999996376 7.4669999999999996376 z final -6.0715000000000003411 6.0715000000000003411 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 8.5449999999999999289 y final -7.4669999999999996376 7.4669999999999996376 z final -6.0715000000000003411 6.0715000000000003411 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 8.5449999999999999289 y final -7.4669999999999996376 7.4669999999999996376 z final -6.0715000000000003411 6.0715000000000003411 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 8.5449999999999999289 y final -7.4669999999999996376 7.4669999999999996376 z final -6.0715000000000003411 6.0715000000000003411 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.545 -7.4651333 -6.0699821) to (8.545 7.4651333 6.0699821) with tilt (0 0 0) triclinic box = (-8.545 -7.467 -6.0699821) to (8.545 7.467 6.0699821) with tilt (0 0 0) triclinic box = (-8.545 -7.467 -6.0715) to (8.545 7.467 6.0715) with tilt (0 0 0) triclinic box = (-8.545 -7.467 -6.0715) to (8.545 7.467 6.0715) with tilt (0 0 0) triclinic box = (-8.545 -7.467 -6.0715) to (8.545 7.467 6.0715) with tilt (0 0 0) triclinic box = (-8.545 -7.467 -6.0715) to (8.545 7.467 6.0715) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29114689 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002160294 estimated relative force accuracy = 6.5056612e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0469724 -3.8035693 -12115.595 10028.381 -2052.1209 -563.69362 -21620.52 -473.6043 -87.712392 -11957.163 9897.2429 -2025.2859 -556.32235 -21337.794 -467.4111 Loop time of 3.5e-07 on 1 procs for 0 steps with 216 atoms 285.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87366 ave 87366 max 87366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87366 Ave neighs/atom = 404.47222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 8.5471362500000012119 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 8.5471362500000012119 y final -7.4688667500000001098 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 8.5471362500000012119 y final -7.4688667500000001098 7.4688667500000001098 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 8.5471362500000012119 y final -7.4688667500000001098 7.4688667500000001098 z final -6.073017875000000565 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 8.5471362500000012119 y final -7.4688667500000001098 7.4688667500000001098 z final -6.073017875000000565 6.073017875000000565 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 8.5471362500000012119 y final -7.4688667500000001098 7.4688667500000001098 z final -6.073017875000000565 6.073017875000000565 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 8.5471362500000012119 y final -7.4688667500000001098 7.4688667500000001098 z final -6.073017875000000565 6.073017875000000565 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 8.5471362500000012119 y final -7.4688667500000001098 7.4688667500000001098 z final -6.073017875000000565 6.073017875000000565 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5471363 -7.467 -6.0715) to (8.5471363 7.467 6.0715) with tilt (0 0 0) triclinic box = (-8.5471363 -7.4688668 -6.0715) to (8.5471363 7.4688668 6.0715) with tilt (0 0 0) triclinic box = (-8.5471363 -7.4688668 -6.0730179) to (8.5471363 7.4688668 6.0730179) with tilt (0 0 0) triclinic box = (-8.5471363 -7.4688668 -6.0730179) to (8.5471363 7.4688668 6.0730179) with tilt (0 0 0) triclinic box = (-8.5471363 -7.4688668 -6.0730179) to (8.5471363 7.4688668 6.0730179) with tilt (0 0 0) triclinic box = (-8.5471363 -7.4688668 -6.0730179) to (8.5471363 7.4688668 6.0730179) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28845062 grid = 24 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00027163705 estimated relative force accuracy = 8.180269e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0420798 -3.8035544 -12840.346 9316.6344 -2771.0626 -563.59455 -21634.817 -473.77823 -87.712048 -12672.436 9194.8032 -2734.8261 -556.22458 -21351.904 -467.58276 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87330 ave 87330 max 87330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87330 Ave neighs/atom = 404.30556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 8.5492724999999989421 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 8.5492724999999989421 y final -7.4707334999999988057 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 8.5492724999999989421 y final -7.4707334999999988057 7.4707334999999988057 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 8.5492724999999989421 y final -7.4707334999999988057 7.4707334999999988057 z final -6.0745357499999999007 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 8.5492724999999989421 y final -7.4707334999999988057 7.4707334999999988057 z final -6.0745357499999999007 6.0745357499999999007 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 8.5492724999999989421 y final -7.4707334999999988057 7.4707334999999988057 z final -6.0745357499999999007 6.0745357499999999007 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 8.5492724999999989421 y final -7.4707334999999988057 7.4707334999999988057 z final -6.0745357499999999007 6.0745357499999999007 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 8.5492724999999989421 y final -7.4707334999999988057 7.4707334999999988057 z final -6.0745357499999999007 6.0745357499999999007 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5492725 -7.4688668 -6.0730179) to (8.5492725 7.4688668 6.0730179) with tilt (0 0 0) triclinic box = (-8.5492725 -7.4707335 -6.0730179) to (8.5492725 7.4707335 6.0730179) with tilt (0 0 0) triclinic box = (-8.5492725 -7.4707335 -6.0745357) to (8.5492725 7.4707335 6.0745357) with tilt (0 0 0) triclinic box = (-8.5492725 -7.4707335 -6.0745357) to (8.5492725 7.4707335 6.0745357) with tilt (0 0 0) triclinic box = (-8.5492725 -7.4707335 -6.0745357) to (8.5492725 7.4707335 6.0745357) with tilt (0 0 0) triclinic box = (-8.5492725 -7.4707335 -6.0745357) to (8.5492725 7.4707335 6.0745357) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29112201 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021632563 estimated relative force accuracy = 6.5145822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0371869 -3.8035375 -13565.89 8605.5751 -3489.7558 -563.53441 -21649.454 -473.84791 -87.71166 -13388.493 8493.0423 -3444.1212 -556.16522 -21366.35 -467.65153 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87240 ave 87240 max 87240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87240 Ave neighs/atom = 403.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 8.5514087500000002251 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 8.5514087500000002251 y final -7.472600250000000166 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 8.5514087500000002251 y final -7.472600250000000166 7.472600250000000166 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 8.5514087500000002251 y final -7.472600250000000166 7.472600250000000166 z final -6.0760536250000001246 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 8.5514087500000002251 y final -7.472600250000000166 7.472600250000000166 z final -6.0760536250000001246 6.0760536250000001246 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 8.5514087500000002251 y final -7.472600250000000166 7.472600250000000166 z final -6.0760536250000001246 6.0760536250000001246 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 8.5514087500000002251 y final -7.472600250000000166 7.472600250000000166 z final -6.0760536250000001246 6.0760536250000001246 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 8.5514087500000002251 y final -7.472600250000000166 7.472600250000000166 z final -6.0760536250000001246 6.0760536250000001246 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5514088 -7.4707335 -6.0745357) to (8.5514088 7.4707335 6.0745357) with tilt (0 0 0) triclinic box = (-8.5514088 -7.4726003 -6.0745357) to (8.5514088 7.4726003 6.0745357) with tilt (0 0 0) triclinic box = (-8.5514088 -7.4726003 -6.0760536) to (8.5514088 7.4726003 6.0760536) with tilt (0 0 0) triclinic box = (-8.5514088 -7.4726003 -6.0760536) to (8.5514088 7.4726003 6.0760536) with tilt (0 0 0) triclinic box = (-8.5514088 -7.4726003 -6.0760536) to (8.5514088 7.4726003 6.0760536) with tilt (0 0 0) triclinic box = (-8.5514088 -7.4726003 -6.0760536) to (8.5514088 7.4726003 6.0760536) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28842466 grid = 24 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002720205 estimated relative force accuracy = 8.1918165e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.032295 -3.803515 -14290.028 7895.2675 -4207.1154 -563.35526 -21663.538 -473.87544 -87.711139 -14103.161 7792.0231 -4152.1001 -555.98841 -21380.25 -467.6787 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87126 ave 87126 max 87126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87126 Ave neighs/atom = 403.36111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 8.5535449999999997317 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 8.5535449999999997317 y final -7.4744669999999988619 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 8.5535449999999997317 y final -7.4744669999999988619 7.4744669999999988619 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 8.5535449999999997317 y final -7.4744669999999988619 7.4744669999999988619 z final -6.0775714999999994603 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 8.5535449999999997317 y final -7.4744669999999988619 7.4744669999999988619 z final -6.0775714999999994603 6.0775714999999994603 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 8.5535449999999997317 y final -7.4744669999999988619 7.4744669999999988619 z final -6.0775714999999994603 6.0775714999999994603 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 8.5535449999999997317 y final -7.4744669999999988619 7.4744669999999988619 z final -6.0775714999999994603 6.0775714999999994603 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 8.5535449999999997317 y final -7.4744669999999988619 7.4744669999999988619 z final -6.0775714999999994603 6.0775714999999994603 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.553545 -7.4726003 -6.0760536) to (8.553545 7.4726003 6.0760536) with tilt (0 0 0) triclinic box = (-8.553545 -7.474467 -6.0760536) to (8.553545 7.474467 6.0760536) with tilt (0 0 0) triclinic box = (-8.553545 -7.474467 -6.0775715) to (8.553545 7.474467 6.0775715) with tilt (0 0 0) triclinic box = (-8.553545 -7.474467 -6.0775715) to (8.553545 7.474467 6.0775715) with tilt (0 0 0) triclinic box = (-8.553545 -7.474467 -6.0775715) to (8.553545 7.474467 6.0775715) with tilt (0 0 0) triclinic box = (-8.553545 -7.474467 -6.0775715) to (8.553545 7.474467 6.0775715) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109713 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021662221 estimated relative force accuracy = 6.5235135e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0274014 -3.8034881 -15014.239 7185.7434 -4924.4093 -563.393 -21677.988 -473.99093 -87.710521 -14817.902 7091.7773 -4860.0141 -556.02566 -21394.511 -467.79267 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87078 ave 87078 max 87078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87078 Ave neighs/atom = 403.13889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 8.5556812499999992383 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 8.5556812499999992383 y final -7.4763337499999993341 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 8.5556812499999992383 y final -7.4763337499999993341 7.4763337499999993341 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 8.5556812499999992383 y final -7.4763337499999993341 7.4763337499999993341 z final -6.0790893750000005724 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 8.5556812499999992383 y final -7.4763337499999993341 7.4763337499999993341 z final -6.0790893750000005724 6.0790893750000005724 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 8.5556812499999992383 y final -7.4763337499999993341 7.4763337499999993341 z final -6.0790893750000005724 6.0790893750000005724 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 8.5556812499999992383 y final -7.4763337499999993341 7.4763337499999993341 z final -6.0790893750000005724 6.0790893750000005724 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 8.5556812499999992383 y final -7.4763337499999993341 7.4763337499999993341 z final -6.0790893750000005724 6.0790893750000005724 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5556812 -7.474467 -6.0775715) to (8.5556812 7.474467 6.0775715) with tilt (0 0 0) triclinic box = (-8.5556812 -7.4763337 -6.0775715) to (8.5556812 7.4763337 6.0775715) with tilt (0 0 0) triclinic box = (-8.5556812 -7.4763337 -6.0790894) to (8.5556812 7.4763337 6.0790894) with tilt (0 0 0) triclinic box = (-8.5556812 -7.4763337 -6.0790894) to (8.5556812 7.4763337 6.0790894) with tilt (0 0 0) triclinic box = (-8.5556812 -7.4763337 -6.0790894) to (8.5556812 7.4763337 6.0790894) with tilt (0 0 0) triclinic box = (-8.5556812 -7.4763337 -6.0790894) to (8.5556812 7.4763337 6.0790894) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108469 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021677063 estimated relative force accuracy = 6.527983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0225094 -3.8034567 -15737.232 6476.5755 -5640.8876 -563.27181 -21692.321 -474.08861 -87.709796 -15531.441 6391.883 -5567.1232 -555.90606 -21408.656 -467.88908 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87018 ave 87018 max 87018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87018 Ave neighs/atom = 402.86111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 8.5578175000000005213 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 8.5578175000000005213 y final -7.4782004999999998063 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 8.5578175000000005213 y final -7.4782004999999998063 7.4782004999999998063 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 8.5578175000000005213 y final -7.4782004999999998063 7.4782004999999998063 z final -6.0806072500000007963 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 8.5578175000000005213 y final -7.4782004999999998063 7.4782004999999998063 z final -6.0806072500000007963 6.0806072500000007963 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 8.5578175000000005213 y final -7.4782004999999998063 7.4782004999999998063 z final -6.0806072500000007963 6.0806072500000007963 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 8.5578175000000005213 y final -7.4782004999999998063 7.4782004999999998063 z final -6.0806072500000007963 6.0806072500000007963 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 8.5578175000000005213 y final -7.4782004999999998063 7.4782004999999998063 z final -6.0806072500000007963 6.0806072500000007963 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5578175 -7.4763337 -6.0790894) to (8.5578175 7.4763337 6.0790894) with tilt (0 0 0) triclinic box = (-8.5578175 -7.4782005 -6.0790894) to (8.5578175 7.4782005 6.0790894) with tilt (0 0 0) triclinic box = (-8.5578175 -7.4782005 -6.0806073) to (8.5578175 7.4782005 6.0806073) with tilt (0 0 0) triclinic box = (-8.5578175 -7.4782005 -6.0806073) to (8.5578175 7.4782005 6.0806073) with tilt (0 0 0) triclinic box = (-8.5578175 -7.4782005 -6.0806073) to (8.5578175 7.4782005 6.0806073) with tilt (0 0 0) triclinic box = (-8.5578175 -7.4782005 -6.0806073) to (8.5578175 7.4782005 6.0806073) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107226 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021691913 estimated relative force accuracy = 6.5324551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0176165 -3.8034199 -16459.67 5768.4253 -6356.3984 -563.20899 -21706.764 -474.15073 -87.708948 -16244.432 5692.9932 -6273.2775 -555.84405 -21422.91 -467.95039 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86970 ave 86970 max 86970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86970 Ave neighs/atom = 402.63889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 8.5599537500000000279 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 8.5599537500000000279 y final -7.4800672499999993903 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 8.5599537500000000279 y final -7.4800672499999993903 7.4800672499999993903 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 8.5599537500000000279 y final -7.4800672499999993903 7.4800672499999993903 z final -6.082125125000000132 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 8.5599537500000000279 y final -7.4800672499999993903 7.4800672499999993903 z final -6.082125125000000132 6.082125125000000132 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 8.5599537500000000279 y final -7.4800672499999993903 7.4800672499999993903 z final -6.082125125000000132 6.082125125000000132 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 8.5599537500000000279 y final -7.4800672499999993903 7.4800672499999993903 z final -6.082125125000000132 6.082125125000000132 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 8.5599537500000000279 y final -7.4800672499999993903 7.4800672499999993903 z final -6.082125125000000132 6.082125125000000132 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5599538 -7.4782005 -6.0806073) to (8.5599538 7.4782005 6.0806073) with tilt (0 0 0) triclinic box = (-8.5599538 -7.4800672 -6.0806073) to (8.5599538 7.4800672 6.0806073) with tilt (0 0 0) triclinic box = (-8.5599538 -7.4800672 -6.0821251) to (8.5599538 7.4800672 6.0821251) with tilt (0 0 0) triclinic box = (-8.5599538 -7.4800672 -6.0821251) to (8.5599538 7.4800672 6.0821251) with tilt (0 0 0) triclinic box = (-8.5599538 -7.4800672 -6.0821251) to (8.5599538 7.4800672 6.0821251) with tilt (0 0 0) triclinic box = (-8.5599538 -7.4800672 -6.0821251) to (8.5599538 7.4800672 6.0821251) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105982 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021706772 estimated relative force accuracy = 6.5369298e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0127242 -3.8033782 -17181.572 5061.0526 -7071.42 -563.1288 -21720.878 -474.21778 -87.707985 -16956.893 4994.8705 -6978.9489 -555.76492 -21436.84 -468.01656 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86868 ave 86868 max 86868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86868 Ave neighs/atom = 402.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 8.5620899999999995345 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 8.5620899999999995345 y final -7.4819339999999998625 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 8.5620899999999995345 y final -7.4819339999999998625 7.4819339999999998625 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 8.5620899999999995345 y final -7.4819339999999998625 7.4819339999999998625 z final -6.083643000000000356 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 8.5620899999999995345 y final -7.4819339999999998625 7.4819339999999998625 z final -6.083643000000000356 6.083643000000000356 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 8.5620899999999995345 y final -7.4819339999999998625 7.4819339999999998625 z final -6.083643000000000356 6.083643000000000356 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 8.5620899999999995345 y final -7.4819339999999998625 7.4819339999999998625 z final -6.083643000000000356 6.083643000000000356 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 8.5620899999999995345 y final -7.4819339999999998625 7.4819339999999998625 z final -6.083643000000000356 6.083643000000000356 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.56209 -7.4800672 -6.0821251) to (8.56209 7.4800672 6.0821251) with tilt (0 0 0) triclinic box = (-8.56209 -7.481934 -6.0821251) to (8.56209 7.481934 6.0821251) with tilt (0 0 0) triclinic box = (-8.56209 -7.481934 -6.083643) to (8.56209 7.481934 6.083643) with tilt (0 0 0) triclinic box = (-8.56209 -7.481934 -6.083643) to (8.56209 7.481934 6.083643) with tilt (0 0 0) triclinic box = (-8.56209 -7.481934 -6.083643) to (8.56209 7.481934 6.083643) with tilt (0 0 0) triclinic box = (-8.56209 -7.481934 -6.083643) to (8.56209 7.481934 6.083643) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104738 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021721639 estimated relative force accuracy = 6.5414071e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0078316 -3.8033323 -17902.799 4353.9869 -7785.8577 -563.05005 -21734.996 -474.29151 -87.706928 -17668.689 4297.0509 -7684.0441 -555.6872 -21450.773 -468.08933 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86802 ave 86802 max 86802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86802 Ave neighs/atom = 401.86111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 8.5642262500000008174 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 8.5642262500000008174 y final -7.4838007500000003347 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 8.5642262500000008174 y final -7.4838007500000003347 7.4838007500000003347 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 8.5642262500000008174 y final -7.4838007500000003347 7.4838007500000003347 z final -6.0851608750000005799 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 8.5642262500000008174 y final -7.4838007500000003347 7.4838007500000003347 z final -6.0851608750000005799 6.0851608750000005799 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 8.5642262500000008174 y final -7.4838007500000003347 7.4838007500000003347 z final -6.0851608750000005799 6.0851608750000005799 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 8.5642262500000008174 y final -7.4838007500000003347 7.4838007500000003347 z final -6.0851608750000005799 6.0851608750000005799 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 8.5642262500000008174 y final -7.4838007500000003347 7.4838007500000003347 z final -6.0851608750000005799 6.0851608750000005799 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5642263 -7.481934 -6.083643) to (8.5642263 7.481934 6.083643) with tilt (0 0 0) triclinic box = (-8.5642263 -7.4838008 -6.083643) to (8.5642263 7.4838008 6.083643) with tilt (0 0 0) triclinic box = (-8.5642263 -7.4838008 -6.0851609) to (8.5642263 7.4838008 6.0851609) with tilt (0 0 0) triclinic box = (-8.5642263 -7.4838008 -6.0851609) to (8.5642263 7.4838008 6.0851609) with tilt (0 0 0) triclinic box = (-8.5642263 -7.4838008 -6.0851609) to (8.5642263 7.4838008 6.0851609) with tilt (0 0 0) triclinic box = (-8.5642263 -7.4838008 -6.0851609) to (8.5642263 7.4838008 6.0851609) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103495 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021736515 estimated relative force accuracy = 6.545887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0029392 -3.8032819 -18623.354 3647.6577 -8499.6453 -562.95926 -21749.15 -474.36066 -87.705765 -18379.822 3599.9582 -8388.4977 -555.59759 -21464.742 -468.15757 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86682 ave 86682 max 86682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86682 Ave neighs/atom = 401.30556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 8.566362500000000324 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 8.566362500000000324 y final -7.4856674999999990305 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 8.566362500000000324 y final -7.4856674999999990305 7.4856674999999990305 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 8.566362500000000324 y final -7.4856674999999990305 7.4856674999999990305 z final -6.0866787499999999156 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 8.566362500000000324 y final -7.4856674999999990305 7.4856674999999990305 z final -6.0866787499999999156 6.0866787499999999156 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 8.566362500000000324 y final -7.4856674999999990305 7.4856674999999990305 z final -6.0866787499999999156 6.0866787499999999156 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 8.566362500000000324 y final -7.4856674999999990305 7.4856674999999990305 z final -6.0866787499999999156 6.0866787499999999156 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 8.566362500000000324 y final -7.4856674999999990305 7.4856674999999990305 z final -6.0866787499999999156 6.0866787499999999156 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5663625 -7.4838008 -6.0851609) to (8.5663625 7.4838008 6.0851609) with tilt (0 0 0) triclinic box = (-8.5663625 -7.4856675 -6.0851609) to (8.5663625 7.4856675 6.0851609) with tilt (0 0 0) triclinic box = (-8.5663625 -7.4856675 -6.0866787) to (8.5663625 7.4856675 6.0866787) with tilt (0 0 0) triclinic box = (-8.5663625 -7.4856675 -6.0866787) to (8.5663625 7.4856675 6.0866787) with tilt (0 0 0) triclinic box = (-8.5663625 -7.4856675 -6.0866787) to (8.5663625 7.4856675 6.0866787) with tilt (0 0 0) triclinic box = (-8.5663625 -7.4856675 -6.0866787) to (8.5663625 7.4856675 6.0866787) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28833388 grid = 24 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00027336583 estimated relative force accuracy = 8.2323309e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.998047 -3.8032265 -19342.832 2941.7984 -9212.5194 -562.88056 -21762.942 -474.42665 -87.704486 -19089.891 2903.3293 -9092.0497 -555.51992 -21478.354 -468.2227 Loop time of 3.4e-07 on 1 procs for 0 steps with 216 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86658 ave 86658 max 86658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86658 Ave neighs/atom = 401.19444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 8.5684987499999998306 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 8.5684987499999998306 y final -7.4875342499999995027 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 8.5684987499999998306 y final -7.4875342499999995027 7.4875342499999995027 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 8.5684987499999998306 y final -7.4875342499999995027 7.4875342499999995027 z final -6.0881966250000001395 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 8.5684987499999998306 y final -7.4875342499999995027 7.4875342499999995027 z final -6.0881966250000001395 6.0881966250000001395 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 8.5684987499999998306 y final -7.4875342499999995027 7.4875342499999995027 z final -6.0881966250000001395 6.0881966250000001395 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 8.5684987499999998306 y final -7.4875342499999995027 7.4875342499999995027 z final -6.0881966250000001395 6.0881966250000001395 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 8.5684987499999998306 y final -7.4875342499999995027 7.4875342499999995027 z final -6.0881966250000001395 6.0881966250000001395 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5684987 -7.4856675 -6.0866787) to (8.5684987 7.4856675 6.0866787) with tilt (0 0 0) triclinic box = (-8.5684987 -7.4875342 -6.0866787) to (8.5684987 7.4875342 6.0866787) with tilt (0 0 0) triclinic box = (-8.5684987 -7.4875342 -6.0881966) to (8.5684987 7.4875342 6.0881966) with tilt (0 0 0) triclinic box = (-8.5684987 -7.4875342 -6.0881966) to (8.5684987 7.4875342 6.0881966) with tilt (0 0 0) triclinic box = (-8.5684987 -7.4875342 -6.0881966) to (8.5684987 7.4875342 6.0881966) with tilt (0 0 0) triclinic box = (-8.5684987 -7.4875342 -6.0881966) to (8.5684987 7.4875342 6.0881966) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101008 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021766293 estimated relative force accuracy = 6.5548545e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9931541 -3.8031659 -20062.304 2237.0855 -9924.9481 -562.80592 -21777.282 -474.50263 -87.703089 -19799.955 2207.8317 -9795.1622 -555.44626 -21492.507 -468.29768 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86556 ave 86556 max 86556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86556 Ave neighs/atom = 400.72222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 8.5706349999999993372 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 8.5706349999999993372 y final -7.4894009999999990868 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 8.5706349999999993372 y final -7.4894009999999990868 7.4894009999999990868 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 8.5706349999999993372 y final -7.4894009999999990868 7.4894009999999990868 z final -6.0897144999999994752 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 8.5706349999999993372 y final -7.4894009999999990868 7.4894009999999990868 z final -6.0897144999999994752 6.0897144999999994752 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 8.5706349999999993372 y final -7.4894009999999990868 7.4894009999999990868 z final -6.0897144999999994752 6.0897144999999994752 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 8.5706349999999993372 y final -7.4894009999999990868 7.4894009999999990868 z final -6.0897144999999994752 6.0897144999999994752 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 8.5706349999999993372 y final -7.4894009999999990868 7.4894009999999990868 z final -6.0897144999999994752 6.0897144999999994752 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.570635 -7.4875342 -6.0881966) to (8.570635 7.4875342 6.0881966) with tilt (0 0 0) triclinic box = (-8.570635 -7.489401 -6.0881966) to (8.570635 7.489401 6.0881966) with tilt (0 0 0) triclinic box = (-8.570635 -7.489401 -6.0897145) to (8.570635 7.489401 6.0897145) with tilt (0 0 0) triclinic box = (-8.570635 -7.489401 -6.0897145) to (8.570635 7.489401 6.0897145) with tilt (0 0 0) triclinic box = (-8.570635 -7.489401 -6.0897145) to (8.570635 7.489401 6.0897145) with tilt (0 0 0) triclinic box = (-8.570635 -7.489401 -6.0897145) to (8.570635 7.489401 6.0897145) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099765 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021781195 estimated relative force accuracy = 6.5593421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9882656 -3.8030988 -20780.346 1532.8342 -10636.227 -562.71733 -21791.145 -474.57142 -87.701543 -20508.607 1512.7897 -10497.14 -555.35882 -21506.188 -468.36558 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86496 ave 86496 max 86496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86496 Ave neighs/atom = 400.44444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 8.5727712499999988438 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 8.5727712499999988438 y final -7.491267749999999559 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 8.5727712499999988438 y final -7.491267749999999559 7.491267749999999559 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 8.5727712499999988438 y final -7.491267749999999559 7.491267749999999559 z final -6.0912323750000005873 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 8.5727712499999988438 y final -7.491267749999999559 7.491267749999999559 z final -6.0912323750000005873 6.0912323750000005873 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 8.5727712499999988438 y final -7.491267749999999559 7.491267749999999559 z final -6.0912323750000005873 6.0912323750000005873 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 8.5727712499999988438 y final -7.491267749999999559 7.491267749999999559 z final -6.0912323750000005873 6.0912323750000005873 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 8.5727712499999988438 y final -7.491267749999999559 7.491267749999999559 z final -6.0912323750000005873 6.0912323750000005873 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5727712 -7.489401 -6.0897145) to (8.5727712 7.489401 6.0897145) with tilt (0 0 0) triclinic box = (-8.5727712 -7.4912677 -6.0897145) to (8.5727712 7.4912677 6.0897145) with tilt (0 0 0) triclinic box = (-8.5727712 -7.4912677 -6.0912324) to (8.5727712 7.4912677 6.0912324) with tilt (0 0 0) triclinic box = (-8.5727712 -7.4912677 -6.0912324) to (8.5727712 7.4912677 6.0912324) with tilt (0 0 0) triclinic box = (-8.5727712 -7.4912677 -6.0912324) to (8.5727712 7.4912677 6.0912324) with tilt (0 0 0) triclinic box = (-8.5727712 -7.4912677 -6.0912324) to (8.5727712 7.4912677 6.0912324) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098522 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021796105 estimated relative force accuracy = 6.5638324e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9833702 -3.8030288 -21498.011 829.3206 -11347.088 -562.57094 -21805.06 -474.56937 -87.699929 -21216.887 818.4758 -11198.705 -555.21435 -21519.921 -468.36355 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86478 ave 86478 max 86478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86478 Ave neighs/atom = 400.36111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 8.5749075000000001268 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 8.5749075000000001268 y final -7.4931345000000000312 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 8.5749075000000001268 y final -7.4931345000000000312 7.4931345000000000312 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 8.5749075000000001268 y final -7.4931345000000000312 7.4931345000000000312 z final -6.0927502500000008112 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 8.5749075000000001268 y final -7.4931345000000000312 7.4931345000000000312 z final -6.0927502500000008112 6.0927502500000008112 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 8.5749075000000001268 y final -7.4931345000000000312 7.4931345000000000312 z final -6.0927502500000008112 6.0927502500000008112 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 8.5749075000000001268 y final -7.4931345000000000312 7.4931345000000000312 z final -6.0927502500000008112 6.0927502500000008112 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 8.5749075000000001268 y final -7.4931345000000000312 7.4931345000000000312 z final -6.0927502500000008112 6.0927502500000008112 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5749075 -7.4912677 -6.0912324) to (8.5749075 7.4912677 6.0912324) with tilt (0 0 0) triclinic box = (-8.5749075 -7.4931345 -6.0912324) to (8.5749075 7.4931345 6.0912324) with tilt (0 0 0) triclinic box = (-8.5749075 -7.4931345 -6.0927503) to (8.5749075 7.4931345 6.0927503) with tilt (0 0 0) triclinic box = (-8.5749075 -7.4931345 -6.0927503) to (8.5749075 7.4931345 6.0927503) with tilt (0 0 0) triclinic box = (-8.5749075 -7.4931345 -6.0927503) to (8.5749075 7.4931345 6.0927503) with tilt (0 0 0) triclinic box = (-8.5749075 -7.4931345 -6.0927503) to (8.5749075 7.4931345 6.0927503) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28828204 grid = 24 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00027413688 estimated relative force accuracy = 8.2555509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9784772 -3.8029518 -22214.504 127.59092 -12057.129 -562.54616 -21818.909 -474.58246 -87.698153 -21924.011 125.92244 -11899.461 -555.18989 -21533.589 -468.37647 Loop time of 3.41e-07 on 1 procs for 0 steps with 216 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86478 ave 86478 max 86478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86478 Ave neighs/atom = 400.36111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 8.5770437499999996334 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 8.5770437499999996334 y final -7.495001249999998727 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 8.5770437499999996334 y final -7.495001249999998727 7.495001249999998727 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 8.5770437499999996334 y final -7.495001249999998727 7.495001249999998727 z final -6.0942681250000001469 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 8.5770437499999996334 y final -7.495001249999998727 7.495001249999998727 z final -6.0942681250000001469 6.0942681250000001469 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 8.5770437499999996334 y final -7.495001249999998727 7.495001249999998727 z final -6.0942681250000001469 6.0942681250000001469 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 8.5770437499999996334 y final -7.495001249999998727 7.495001249999998727 z final -6.0942681250000001469 6.0942681250000001469 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 8.5770437499999996334 y final -7.495001249999998727 7.495001249999998727 z final -6.0942681250000001469 6.0942681250000001469 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5770437 -7.4931345 -6.0927503) to (8.5770437 7.4931345 6.0927503) with tilt (0 0 0) triclinic box = (-8.5770437 -7.4950012 -6.0927503) to (8.5770437 7.4950012 6.0927503) with tilt (0 0 0) triclinic box = (-8.5770437 -7.4950012 -6.0942681) to (8.5770437 7.4950012 6.0942681) with tilt (0 0 0) triclinic box = (-8.5770437 -7.4950012 -6.0942681) to (8.5770437 7.4950012 6.0942681) with tilt (0 0 0) triclinic box = (-8.5770437 -7.4950012 -6.0942681) to (8.5770437 7.4950012 6.0942681) with tilt (0 0 0) triclinic box = (-8.5770437 -7.4950012 -6.0942681) to (8.5770437 7.4950012 6.0942681) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096036 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021825952 estimated relative force accuracy = 6.5728206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9735821 -3.8028711 -22930.974 -574.29484 -12766.496 -562.45649 -21833.448 -474.66461 -87.696292 -22631.112 -566.78494 -12599.552 -555.1014 -21547.938 -468.45755 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86412 ave 86412 max 86412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86412 Ave neighs/atom = 400.05556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 8.57917999999999914 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 8.57917999999999914 y final -7.4968680000000000874 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 8.57917999999999914 y final -7.4968680000000000874 7.4968680000000000874 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 8.57917999999999914 y final -7.4968680000000000874 7.4968680000000000874 z final -6.0957860000000003708 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 8.57917999999999914 y final -7.4968680000000000874 7.4968680000000000874 z final -6.0957860000000003708 6.0957860000000003708 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 8.57917999999999914 y final -7.4968680000000000874 7.4968680000000000874 z final -6.0957860000000003708 6.0957860000000003708 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 8.57917999999999914 y final -7.4968680000000000874 7.4968680000000000874 z final -6.0957860000000003708 6.0957860000000003708 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 8.57917999999999914 y final -7.4968680000000000874 7.4968680000000000874 z final -6.0957860000000003708 6.0957860000000003708 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.57918 -7.4950012 -6.0942681) to (8.57918 7.4950012 6.0942681) with tilt (0 0 0) triclinic box = (-8.57918 -7.496868 -6.0942681) to (8.57918 7.496868 6.0942681) with tilt (0 0 0) triclinic box = (-8.57918 -7.496868 -6.095786) to (8.57918 7.496868 6.095786) with tilt (0 0 0) triclinic box = (-8.57918 -7.496868 -6.095786) to (8.57918 7.496868 6.095786) with tilt (0 0 0) triclinic box = (-8.57918 -7.496868 -6.095786) to (8.57918 7.496868 6.095786) with tilt (0 0 0) triclinic box = (-8.57918 -7.496868 -6.095786) to (8.57918 7.496868 6.095786) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094793 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021840888 estimated relative force accuracy = 6.5773186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9686898 -3.8027868 -23646.702 -1275.8977 -13475.471 -562.37114 -21847.501 -474.73171 -87.694347 -23337.48 -1259.2131 -13299.256 -555.01716 -21561.807 -468.52377 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 453.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86298 ave 86298 max 86298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86298 Ave neighs/atom = 399.52778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 8.5813162500000004229 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 8.5813162500000004229 y final -7.4987347500000005596 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 8.5813162500000004229 y final -7.4987347500000005596 7.4987347500000005596 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 8.5813162500000004229 y final -7.4987347500000005596 7.4987347500000005596 z final -6.0973038750000005948 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 8.5813162500000004229 y final -7.4987347500000005596 7.4987347500000005596 z final -6.0973038750000005948 6.0973038750000005948 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 8.5813162500000004229 y final -7.4987347500000005596 7.4987347500000005596 z final -6.0973038750000005948 6.0973038750000005948 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 8.5813162500000004229 y final -7.4987347500000005596 7.4987347500000005596 z final -6.0973038750000005948 6.0973038750000005948 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 8.5813162500000004229 y final -7.4987347500000005596 7.4987347500000005596 z final -6.0973038750000005948 6.0973038750000005948 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5813163 -7.496868 -6.095786) to (8.5813163 7.496868 6.095786) with tilt (0 0 0) triclinic box = (-8.5813163 -7.4987348 -6.095786) to (8.5813163 7.4987348 6.095786) with tilt (0 0 0) triclinic box = (-8.5813163 -7.4987348 -6.0973039) to (8.5813163 7.4987348 6.0973039) with tilt (0 0 0) triclinic box = (-8.5813163 -7.4987348 -6.0973039) to (8.5813163 7.4987348 6.0973039) with tilt (0 0 0) triclinic box = (-8.5813163 -7.4987348 -6.0973039) to (8.5813163 7.4987348 6.0973039) with tilt (0 0 0) triclinic box = (-8.5813163 -7.4987348 -6.0973039) to (8.5813163 7.4987348 6.0973039) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909355 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021855833 estimated relative force accuracy = 6.5818191e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9637971 -3.8026979 -24361.765 -1976.8811 -14183.771 -562.29146 -21861.556 -474.79889 -87.692297 -24043.192 -1951.0299 -13998.294 -554.93853 -21575.678 -468.59007 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86238 ave 86238 max 86238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86238 Ave neighs/atom = 399.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 8.5834524999999999295 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 8.5834524999999999295 y final -7.5006014999999992554 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 8.5834524999999999295 y final -7.5006014999999992554 7.5006014999999992554 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 8.5834524999999999295 y final -7.5006014999999992554 7.5006014999999992554 z final -6.0988217499999999305 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 8.5834524999999999295 y final -7.5006014999999992554 7.5006014999999992554 z final -6.0988217499999999305 6.0988217499999999305 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 8.5834524999999999295 y final -7.5006014999999992554 7.5006014999999992554 z final -6.0988217499999999305 6.0988217499999999305 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 8.5834524999999999295 y final -7.5006014999999992554 7.5006014999999992554 z final -6.0988217499999999305 6.0988217499999999305 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 8.5834524999999999295 y final -7.5006014999999992554 7.5006014999999992554 z final -6.0988217499999999305 6.0988217499999999305 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5834525 -7.4987348 -6.0973039) to (8.5834525 7.4987348 6.0973039) with tilt (0 0 0) triclinic box = (-8.5834525 -7.5006015 -6.0973039) to (8.5834525 7.5006015 6.0973039) with tilt (0 0 0) triclinic box = (-8.5834525 -7.5006015 -6.0988217) to (8.5834525 7.5006015 6.0988217) with tilt (0 0 0) triclinic box = (-8.5834525 -7.5006015 -6.0988217) to (8.5834525 7.5006015 6.0988217) with tilt (0 0 0) triclinic box = (-8.5834525 -7.5006015 -6.0988217) to (8.5834525 7.5006015 6.0988217) with tilt (0 0 0) triclinic box = (-8.5834525 -7.5006015 -6.0988217) to (8.5834525 7.5006015 6.0988217) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28823022 grid = 24 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002749096 estimated relative force accuracy = 8.2788209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9589041 -3.8026033 -25075.779 -2677.254 -14891.065 -562.21202 -21875.451 -474.85781 -87.690115 -24747.87 -2642.2443 -14696.338 -554.86012 -21589.391 -468.64822 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86106 ave 86106 max 86106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86106 Ave neighs/atom = 398.63889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 8.5855887499999994361 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 8.5855887499999994361 y final -7.5024682499999997276 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 8.5855887499999994361 y final -7.5024682499999997276 7.5024682499999997276 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 8.5855887499999994361 y final -7.5024682499999997276 7.5024682499999997276 z final -6.1003396250000001544 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 8.5855887499999994361 y final -7.5024682499999997276 7.5024682499999997276 z final -6.1003396250000001544 6.1003396250000001544 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 8.5855887499999994361 y final -7.5024682499999997276 7.5024682499999997276 z final -6.1003396250000001544 6.1003396250000001544 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 8.5855887499999994361 y final -7.5024682499999997276 7.5024682499999997276 z final -6.1003396250000001544 6.1003396250000001544 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 8.5855887499999994361 y final -7.5024682499999997276 7.5024682499999997276 z final -6.1003396250000001544 6.1003396250000001544 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5855887 -7.5006015 -6.0988217) to (8.5855887 7.5006015 6.0988217) with tilt (0 0 0) triclinic box = (-8.5855887 -7.5024682 -6.0988217) to (8.5855887 7.5024682 6.0988217) with tilt (0 0 0) triclinic box = (-8.5855887 -7.5024682 -6.1003396) to (8.5855887 7.5024682 6.1003396) with tilt (0 0 0) triclinic box = (-8.5855887 -7.5024682 -6.1003396) to (8.5855887 7.5024682 6.1003396) with tilt (0 0 0) triclinic box = (-8.5855887 -7.5024682 -6.1003396) to (8.5855887 7.5024682 6.1003396) with tilt (0 0 0) triclinic box = (-8.5855887 -7.5024682 -6.1003396) to (8.5855887 7.5024682 6.1003396) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091065 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021885748 estimated relative force accuracy = 6.5908281e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9540118 -3.8025008 -25789.523 -3375.5796 -15597.653 -562.12609 -21889.486 -474.93953 -87.687753 -25452.281 -3331.4381 -15393.686 -554.77531 -21603.243 -468.72887 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86058 ave 86058 max 86058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86058 Ave neighs/atom = 398.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 8.5877249999999989427 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 8.5877249999999989427 y final -7.5043349999999984234 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 8.5877249999999989427 y final -7.5043349999999984234 7.5043349999999984234 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 8.5877249999999989427 y final -7.5043349999999984234 7.5043349999999984234 z final -6.1018574999999994901 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 8.5877249999999989427 y final -7.5043349999999984234 7.5043349999999984234 z final -6.1018574999999994901 6.1018574999999994901 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 8.5877249999999989427 y final -7.5043349999999984234 7.5043349999999984234 z final -6.1018574999999994901 6.1018574999999994901 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 8.5877249999999989427 y final -7.5043349999999984234 7.5043349999999984234 z final -6.1018574999999994901 6.1018574999999994901 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 8.5877249999999989427 y final -7.5043349999999984234 7.5043349999999984234 z final -6.1018574999999994901 6.1018574999999994901 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.587725 -7.5024682 -6.1003396) to (8.587725 7.5024682 6.1003396) with tilt (0 0 0) triclinic box = (-8.587725 -7.504335 -6.1003396) to (8.587725 7.504335 6.1003396) with tilt (0 0 0) triclinic box = (-8.587725 -7.504335 -6.1018575) to (8.587725 7.504335 6.1018575) with tilt (0 0 0) triclinic box = (-8.587725 -7.504335 -6.1018575) to (8.587725 7.504335 6.1018575) with tilt (0 0 0) triclinic box = (-8.587725 -7.504335 -6.1018575) to (8.587725 7.504335 6.1018575) with tilt (0 0 0) triclinic box = (-8.587725 -7.504335 -6.1018575) to (8.587725 7.504335 6.1018575) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089822 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021900719 estimated relative force accuracy = 6.5953364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9491194 -3.8023934 -26501.486 -4073.777 -16303.69 -562.05059 -21903.905 -474.9978 -87.685276 -26154.934 -4020.5054 -16090.491 -554.7008 -21617.474 -468.78638 Loop time of 3.4e-07 on 1 procs for 0 steps with 216 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86058 ave 86058 max 86058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86058 Ave neighs/atom = 398.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 58.372195307237568329 found at scale 0.99950000000000005507 at step number -2 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final -6.0684642500000007814 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final -6.0684642500000007814 6.0684642500000007814 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final -6.0684642500000007814 6.0684642500000007814 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final -6.0684642500000007814 6.0684642500000007814 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final -6.0684642500000007814 6.0684642500000007814 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5407275 -7.504335 -6.1018575) to (8.5407275 7.504335 6.1018575) with tilt (0 0 0) triclinic box = (-8.5407275 -7.4632665 -6.1018575) to (8.5407275 7.4632665 6.1018575) with tilt (0 0 0) triclinic box = (-8.5407275 -7.4632665 -6.0684643) to (8.5407275 7.4632665 6.0684643) with tilt (0 0 0) triclinic box = (-8.5407275 -7.4632665 -6.0684643) to (8.5407275 7.4632665 6.0684643) with tilt (0 0 0) triclinic box = (-8.5407275 -7.4632665 -6.0684643) to (8.5407275 7.4632665 6.0684643) with tilt (0 0 0) triclinic box = (-8.5407275 -7.4632665 -6.0684643) to (8.5407275 7.4632665 6.0684643) with tilt (0 0 0) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29117178 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021573351 estimated relative force accuracy = 6.4967506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 15.37 | 15.37 | 15.37 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -3.8035836 -10662.273 11452.418 -612.70815 -563.83821 -21591.631 -473.54827 -87.712721 -10522.845 11302.657 -604.69593 -556.46505 -21309.283 -467.35581 175 0 -3.8065672 0.041832084 -0.14662075 -0.089751371 -0.080108632 -0.056937434 0.10833459 -87.781526 0.041285057 -0.14470343 -0.088577716 -0.079061073 -0.056192878 0.10691793 Loop time of 0.972567 on 1 procs for 175 steps with 216 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -87.7127213065926 -87.781526262927 -87.7815262629271 Force two-norm initial, final = 1523.1181 0.011233107 Force max component initial, final = 1353.4848 0.0064905601 Final line search alpha, max atom move = 0.0070555031 4.5794167e-05 Iterations, force evaluations = 175 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32791 | 0.32791 | 0.32791 | 0.0 | 33.72 Bond | 0.08088 | 0.08088 | 0.08088 | 0.0 | 8.32 Kspace | 0.19527 | 0.19527 | 0.19527 | 0.0 | 20.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034563 | 0.0034563 | 0.0034563 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016487 | 0.00016487 | 0.00016487 | 0.0 | 0.02 Other | | 0.3649 | | | 37.52 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87504 ave 87504 max 87504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87504 Ave neighs/atom = 405.11111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29140005 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021139586 estimated relative force accuracy = 6.3661237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 175 2.1189733 -3.8065672 0.032617731 -0.14443333 -0.091919577 -0.079472567 -0.066303311 0.1087881 -87.781526 0.032191198 -0.14254461 -0.090717569 -0.078433325 -0.06543628 0.1073655 749 0.00071731896 -3.8186907 -14157.49 -18549.192 -18871.95 320.7021 2303.9656 297.89478 -88.061101 -13972.356 -18306.629 -18625.167 316.50836 2273.8373 293.99929 Loop time of 1.92661 on 1 procs for 574 steps with 216 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -87.7815263572974 -88.0611000844606 -88.0611005869901 Force two-norm initial, final = 244.1438 0.22247644 Force max component initial, final = 48.864684 0.016541768 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 574 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.042 | 1.042 | 1.042 | 0.0 | 54.08 Bond | 0.25093 | 0.25093 | 0.25093 | 0.0 | 13.02 Kspace | 0.61955 | 0.61955 | 0.61955 | 0.0 | 32.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010765 | 0.010765 | 0.010765 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003406 | | | 0.18 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87654 ave 87654 max 87654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87654 Ave neighs/atom = 405.80556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 2 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.4893515449901464365 variable xhi_orig string $(xhi) variable xhi_orig string 8.4893515449901464365 variable ylo_orig string $(ylo) variable ylo_orig string -7.5161321451224294421 variable yhi_orig string $(yhi) variable yhi_orig string 7.5161321451224294421 variable zlo_orig string $(zlo) variable zlo_orig string -6.0678384455661715791 variable zhi_orig string $(zhi) variable zhi_orig string 6.0678384455661715791 variable xy_orig string $(xy) variable xy_orig string -0.0071354880371869789171 variable xz_orig string $(xz) variable xz_orig string -0.2945155334435721195 variable yz_orig string $(yz) variable yz_orig string -0.0056347338785133014444 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 8.4469047872651952247 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 8.4469047872651952247 y final -7.4785514843968172727 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 8.4469047872651952247 y final -7.4785514843968172727 7.4785514843968172727 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 8.4469047872651952247 y final -7.4785514843968172727 7.4785514843968172727 z final -6.037499253338340921 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 8.4469047872651952247 y final -7.4785514843968172727 7.4785514843968172727 z final -6.037499253338340921 6.037499253338340921 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 8.4469047872651952247 y final -7.4785514843968172727 7.4785514843968172727 z final -6.037499253338340921 6.037499253338340921 xy final -0.0070998105970010438881 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 8.4469047872651952247 y final -7.4785514843968172727 7.4785514843968172727 z final -6.037499253338340921 6.037499253338340921 xy final -0.0070998105970010438881 xz final -0.29304295577635425252 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 8.4469047872651952247 y final -7.4785514843968172727 7.4785514843968172727 z final -6.037499253338340921 6.037499253338340921 xy final -0.0070998105970010438881 xz final -0.29304295577635425252 yz final -0.0056065602091207346336 remap Changing box ... triclinic box = (-8.4469048 -7.5161321 -6.0678384) to (8.4469048 7.5161321 6.0678384) with tilt (-0.007135488 -0.29451553 -0.0056347339) triclinic box = (-8.4469048 -7.4785515 -6.0678384) to (8.4469048 7.4785515 6.0678384) with tilt (-0.007135488 -0.29451553 -0.0056347339) triclinic box = (-8.4469048 -7.4785515 -6.0374993) to (8.4469048 7.4785515 6.0374993) with tilt (-0.007135488 -0.29451553 -0.0056347339) triclinic box = (-8.4469048 -7.4785515 -6.0374993) to (8.4469048 7.4785515 6.0374993) with tilt (-0.0070998106 -0.29451553 -0.0056347339) triclinic box = (-8.4469048 -7.4785515 -6.0374993) to (8.4469048 7.4785515 6.0374993) with tilt (-0.0070998106 -0.29304296 -0.0056347339) triclinic box = (-8.4469048 -7.4785515 -6.0374993) to (8.4469048 7.4785515 6.0374993) with tilt (-0.0070998106 -0.29304296 -0.0056065602) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164799 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020852293 estimated relative force accuracy = 6.2796061e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.10652028 -3.8200419 404.51622 -4008.0236 -4294.8091 318.59644 2311.2032 295.4877 -88.09226 399.22647 -3955.6117 -4238.6471 314.43024 2280.9802 291.62369 Loop time of 5.11e-07 on 1 procs for 0 steps with 216 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88992 ave 88992 max 88992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88992 Ave neighs/atom = 412 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2598.3441000906609588 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4490271251514421635 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4490271251514421635 8.4490271251514421635 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4490271251514421635 8.4490271251514421635 y final -7.4804305174330973927 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4490271251514421635 8.4490271251514421635 y final -7.4804305174330973927 7.4804305174330973927 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4490271251514421635 8.4490271251514421635 y final -7.4804305174330973927 7.4804305174330973927 z final -6.0390162129497317878 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4490271251514421635 8.4490271251514421635 y final -7.4804305174330973927 7.4804305174330973927 z final -6.0390162129497317878 6.0390162129497317878 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4490271251514421635 8.4490271251514421635 y final -7.4804305174330973927 7.4804305174330973927 z final -6.0390162129497317878 6.0390162129497317878 xy final -0.0071015944690103402492 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4490271251514421635 8.4490271251514421635 y final -7.4804305174330973927 7.4804305174330973927 z final -6.0390162129497317878 6.0390162129497317878 xy final -0.0071015944690103402492 xz final -0.29311658465971512921 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4490271251514421635 8.4490271251514421635 y final -7.4804305174330973927 7.4804305174330973927 z final -6.0390162129497317878 6.0390162129497317878 xy final -0.0071015944690103402492 xz final -0.29311658465971512921 yz final -0.0056079688925903632343 remap Changing box ... triclinic box = (-8.4490271 -7.4785515 -6.0374993) to (8.4490271 7.4785515 6.0374993) with tilt (-0.0070998106 -0.29304296 -0.0056065602) triclinic box = (-8.4490271 -7.4804305 -6.0374993) to (8.4490271 7.4804305 6.0374993) with tilt (-0.0070998106 -0.29304296 -0.0056065602) triclinic box = (-8.4490271 -7.4804305 -6.0390162) to (8.4490271 7.4804305 6.0390162) with tilt (-0.0070998106 -0.29304296 -0.0056065602) triclinic box = (-8.4490271 -7.4804305 -6.0390162) to (8.4490271 7.4804305 6.0390162) with tilt (-0.0071015945 -0.29304296 -0.0056065602) triclinic box = (-8.4490271 -7.4804305 -6.0390162) to (8.4490271 7.4804305 6.0390162) with tilt (-0.0071015945 -0.29311658 -0.0056065602) triclinic box = (-8.4490271 -7.4804305 -6.0390162) to (8.4490271 7.4804305 6.0390162) with tilt (-0.0071015945 -0.29311658 -0.0056079689) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29163559 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020866577 estimated relative force accuracy = 6.2839078e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.10119518 -3.8200207 -330.58439 -4741.6736 -5030.2651 318.7861 2310.878 296.0106 -88.09177 -326.26143 -4679.668 -4964.4857 314.61742 2280.6593 292.13974 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88938 ave 88938 max 88938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88938 Ave neighs/atom = 411.75 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4511494630376908788 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4511494630376908788 8.4511494630376908788 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4511494630376908788 8.4511494630376908788 y final -7.482309550469379289 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4511494630376908788 8.4511494630376908788 y final -7.482309550469379289 7.482309550469379289 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4511494630376908788 8.4511494630376908788 y final -7.482309550469379289 7.482309550469379289 z final -6.0405331725611244309 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4511494630376908788 8.4511494630376908788 y final -7.482309550469379289 7.482309550469379289 z final -6.0405331725611244309 6.0405331725611244309 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4511494630376908788 8.4511494630376908788 y final -7.482309550469379289 7.482309550469379289 z final -6.0405331725611244309 6.0405331725611244309 xy final -0.0071033783410196374777 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4511494630376908788 8.4511494630376908788 y final -7.482309550469379289 7.482309550469379289 z final -6.0405331725611244309 6.0405331725611244309 xy final -0.0071033783410196374777 xz final -0.29319021354307606142 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4511494630376908788 8.4511494630376908788 y final -7.482309550469379289 7.482309550469379289 z final -6.0405331725611244309 6.0405331725611244309 xy final -0.0071033783410196374777 xz final -0.29319021354307606142 yz final -0.0056093775760599918351 remap Changing box ... triclinic box = (-8.4511495 -7.4804305 -6.0390162) to (8.4511495 7.4804305 6.0390162) with tilt (-0.0071015945 -0.29311658 -0.0056079689) triclinic box = (-8.4511495 -7.4823096 -6.0390162) to (8.4511495 7.4823096 6.0390162) with tilt (-0.0071015945 -0.29311658 -0.0056079689) triclinic box = (-8.4511495 -7.4823096 -6.0405332) to (8.4511495 7.4823096 6.0405332) with tilt (-0.0071015945 -0.29311658 -0.0056079689) triclinic box = (-8.4511495 -7.4823096 -6.0405332) to (8.4511495 7.4823096 6.0405332) with tilt (-0.0071033783 -0.29311658 -0.0056079689) triclinic box = (-8.4511495 -7.4823096 -6.0405332) to (8.4511495 7.4823096 6.0405332) with tilt (-0.0071033783 -0.29319021 -0.0056079689) triclinic box = (-8.4511495 -7.4823096 -6.0405332) to (8.4511495 7.4823096 6.0405332) with tilt (-0.0071033783 -0.29319021 -0.0056093776) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29162319 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002088087 estimated relative force accuracy = 6.288212e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.095870003 -3.8199951 -1064.7396 -5474.6383 -5765.441 318.59749 2310.5256 296.05592 -88.091181 -1050.8163 -5403.0479 -5690.0478 314.43128 2280.3115 292.18448 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5329 ave 5329 max 5329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88848 ave 88848 max 88848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88848 Ave neighs/atom = 411.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4532718009239378176 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4532718009239378176 8.4532718009239378176 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4532718009239378176 8.4532718009239378176 y final -7.484188583505659409 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4532718009239378176 8.4532718009239378176 y final -7.484188583505659409 7.484188583505659409 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4532718009239378176 8.4532718009239378176 y final -7.484188583505659409 7.484188583505659409 z final -6.0420501321725152977 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4532718009239378176 8.4532718009239378176 y final -7.484188583505659409 7.484188583505659409 z final -6.0420501321725152977 6.0420501321725152977 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4532718009239378176 8.4532718009239378176 y final -7.484188583505659409 7.484188583505659409 z final -6.0420501321725152977 6.0420501321725152977 xy final -0.0071051622130289347062 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4532718009239378176 8.4532718009239378176 y final -7.484188583505659409 7.484188583505659409 z final -6.0420501321725152977 6.0420501321725152977 xy final -0.0071051622130289347062 xz final -0.29326384242643693812 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4532718009239378176 8.4532718009239378176 y final -7.484188583505659409 7.484188583505659409 z final -6.0420501321725152977 6.0420501321725152977 xy final -0.0071051622130289347062 xz final -0.29326384242643693812 yz final -0.0056107862595296204358 remap Changing box ... triclinic box = (-8.4532718 -7.4823096 -6.0405332) to (8.4532718 7.4823096 6.0405332) with tilt (-0.0071033783 -0.29319021 -0.0056093776) triclinic box = (-8.4532718 -7.4841886 -6.0405332) to (8.4532718 7.4841886 6.0405332) with tilt (-0.0071033783 -0.29319021 -0.0056093776) triclinic box = (-8.4532718 -7.4841886 -6.0420501) to (8.4532718 7.4841886 6.0420501) with tilt (-0.0071033783 -0.29319021 -0.0056093776) triclinic box = (-8.4532718 -7.4841886 -6.0420501) to (8.4532718 7.4841886 6.0420501) with tilt (-0.0071051622 -0.29319021 -0.0056093776) triclinic box = (-8.4532718 -7.4841886 -6.0420501) to (8.4532718 7.4841886 6.0420501) with tilt (-0.0071051622 -0.29326384 -0.0056093776) triclinic box = (-8.4532718 -7.4841886 -6.0420501) to (8.4532718 7.4841886 6.0420501) with tilt (-0.0071051622 -0.29326384 -0.0056107863) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161078 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020895172 estimated relative force accuracy = 6.2925188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.090544198 -3.8199653 -1798.3767 -6207.3497 -6499.8087 318.71408 2310.147 296.15519 -88.090494 -1774.8598 -6126.1779 -6414.8124 314.54634 2279.9378 292.28245 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5329 ave 5329 max 5329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88794 ave 88794 max 88794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88794 Ave neighs/atom = 411.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4553941388101865329 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4553941388101865329 8.4553941388101865329 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4553941388101865329 8.4553941388101865329 y final -7.4860676165419395289 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4553941388101865329 8.4553941388101865329 y final -7.4860676165419395289 7.4860676165419395289 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4553941388101865329 8.4553941388101865329 y final -7.4860676165419395289 7.4860676165419395289 z final -6.0435670917839070526 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4553941388101865329 8.4553941388101865329 y final -7.4860676165419395289 7.4860676165419395289 z final -6.0435670917839070526 6.0435670917839070526 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4553941388101865329 8.4553941388101865329 y final -7.4860676165419395289 7.4860676165419395289 z final -6.0435670917839070526 6.0435670917839070526 xy final -0.0071069460850382310674 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4553941388101865329 8.4553941388101865329 y final -7.4860676165419395289 7.4860676165419395289 z final -6.0435670917839070526 6.0435670917839070526 xy final -0.0071069460850382310674 xz final -0.29333747130979781481 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4553941388101865329 8.4553941388101865329 y final -7.4860676165419395289 7.4860676165419395289 z final -6.0435670917839070526 6.0435670917839070526 xy final -0.0071069460850382310674 xz final -0.29333747130979781481 yz final -0.0056121949429992481692 remap Changing box ... triclinic box = (-8.4553941 -7.4841886 -6.0420501) to (8.4553941 7.4841886 6.0420501) with tilt (-0.0071051622 -0.29326384 -0.0056107863) triclinic box = (-8.4553941 -7.4860676 -6.0420501) to (8.4553941 7.4860676 6.0420501) with tilt (-0.0071051622 -0.29326384 -0.0056107863) triclinic box = (-8.4553941 -7.4860676 -6.0435671) to (8.4553941 7.4860676 6.0435671) with tilt (-0.0071051622 -0.29326384 -0.0056107863) triclinic box = (-8.4553941 -7.4860676 -6.0435671) to (8.4553941 7.4860676 6.0435671) with tilt (-0.0071069461 -0.29326384 -0.0056107863) triclinic box = (-8.4553941 -7.4860676 -6.0435671) to (8.4553941 7.4860676 6.0435671) with tilt (-0.0071069461 -0.29333747 -0.0056107863) triclinic box = (-8.4553941 -7.4860676 -6.0435671) to (8.4553941 7.4860676 6.0435671) with tilt (-0.0071069461 -0.29333747 -0.0056121949) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159838 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020909481 estimated relative force accuracy = 6.2968282e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.085220136 -3.8199293 -2530.9502 -6938.8419 -7233.3949 319.08522 2309.7159 296.2987 -88.089663 -2497.8536 -6848.1046 -7138.8057 314.91263 2279.5123 292.42408 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5329 ave 5329 max 5329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88740 ave 88740 max 88740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88740 Ave neighs/atom = 410.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4575164766964334717 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4575164766964334717 8.4575164766964334717 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4575164766964334717 8.4575164766964334717 y final -7.4879466495782205371 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4575164766964334717 8.4575164766964334717 y final -7.4879466495782205371 7.4879466495782205371 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4575164766964334717 8.4575164766964334717 y final -7.4879466495782205371 7.4879466495782205371 z final -6.0450840513952979194 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4575164766964334717 8.4575164766964334717 y final -7.4879466495782205371 7.4879466495782205371 z final -6.0450840513952979194 6.0450840513952979194 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4575164766964334717 8.4575164766964334717 y final -7.4879466495782205371 7.4879466495782205371 z final -6.0450840513952979194 6.0450840513952979194 xy final -0.0071087299570475274285 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4575164766964334717 8.4575164766964334717 y final -7.4879466495782205371 7.4879466495782205371 z final -6.0450840513952979194 6.0450840513952979194 xy final -0.0071087299570475274285 xz final -0.29341110019315869151 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4575164766964334717 8.4575164766964334717 y final -7.4879466495782205371 7.4879466495782205371 z final -6.0450840513952979194 6.0450840513952979194 xy final -0.0071087299570475274285 xz final -0.29341110019315869151 yz final -0.00561360362646887677 remap Changing box ... triclinic box = (-8.4575165 -7.4860676 -6.0435671) to (8.4575165 7.4860676 6.0435671) with tilt (-0.0071069461 -0.29333747 -0.0056121949) triclinic box = (-8.4575165 -7.4879466 -6.0435671) to (8.4575165 7.4879466 6.0435671) with tilt (-0.0071069461 -0.29333747 -0.0056121949) triclinic box = (-8.4575165 -7.4879466 -6.0450841) to (8.4575165 7.4879466 6.0450841) with tilt (-0.0071069461 -0.29333747 -0.0056121949) triclinic box = (-8.4575165 -7.4879466 -6.0450841) to (8.4575165 7.4879466 6.0450841) with tilt (-0.00710873 -0.29333747 -0.0056121949) triclinic box = (-8.4575165 -7.4879466 -6.0450841) to (8.4575165 7.4879466 6.0450841) with tilt (-0.00710873 -0.2934111 -0.0056121949) triclinic box = (-8.4575165 -7.4879466 -6.0450841) to (8.4575165 7.4879466 6.0450841) with tilt (-0.00710873 -0.2934111 -0.0056136036) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29158598 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020923799 estimated relative force accuracy = 6.3011401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.079893449 -3.8198892 -3263.1625 -7669.8211 -7966.3666 319.21053 2309.2483 296.34934 -88.088738 -3220.491 -7569.5249 -7862.1926 315.0363 2279.0508 292.47406 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5329 ave 5329 max 5329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88686 ave 88686 max 88686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88686 Ave neighs/atom = 410.58333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4596388145826821869 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4596388145826821869 8.4596388145826821869 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4596388145826821869 8.4596388145826821869 y final -7.4898256826145015452 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4596388145826821869 8.4596388145826821869 y final -7.4898256826145015452 7.4898256826145015452 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4596388145826821869 8.4596388145826821869 y final -7.4898256826145015452 7.4898256826145015452 z final -6.0466010110066905625 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4596388145826821869 8.4596388145826821869 y final -7.4898256826145015452 7.4898256826145015452 z final -6.0466010110066905625 6.0466010110066905625 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4596388145826821869 8.4596388145826821869 y final -7.4898256826145015452 7.4898256826145015452 z final -6.0466010110066905625 6.0466010110066905625 xy final -0.007110513829056824657 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4596388145826821869 8.4596388145826821869 y final -7.4898256826145015452 7.4898256826145015452 z final -6.0466010110066905625 6.0466010110066905625 xy final -0.007110513829056824657 xz final -0.29348472907651962371 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4596388145826821869 8.4596388145826821869 y final -7.4898256826145015452 7.4898256826145015452 z final -6.0466010110066905625 6.0466010110066905625 xy final -0.007110513829056824657 xz final -0.29348472907651962371 yz final -0.0056150123099385053707 remap Changing box ... triclinic box = (-8.4596388 -7.4879466 -6.0450841) to (8.4596388 7.4879466 6.0450841) with tilt (-0.00710873 -0.2934111 -0.0056136036) triclinic box = (-8.4596388 -7.4898257 -6.0450841) to (8.4596388 7.4898257 6.0450841) with tilt (-0.00710873 -0.2934111 -0.0056136036) triclinic box = (-8.4596388 -7.4898257 -6.046601) to (8.4596388 7.4898257 6.046601) with tilt (-0.00710873 -0.2934111 -0.0056136036) triclinic box = (-8.4596388 -7.4898257 -6.046601) to (8.4596388 7.4898257 6.046601) with tilt (-0.0071105138 -0.2934111 -0.0056136036) triclinic box = (-8.4596388 -7.4898257 -6.046601) to (8.4596388 7.4898257 6.046601) with tilt (-0.0071105138 -0.29348473 -0.0056136036) triclinic box = (-8.4596388 -7.4898257 -6.046601) to (8.4596388 7.4898257 6.046601) with tilt (-0.0071105138 -0.29348473 -0.0056150123) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29157358 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020938126 estimated relative force accuracy = 6.3054545e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.074566865 -3.819844 -3994.5893 -8400.1465 -8698.5591 319.25489 2308.8405 296.51525 -88.087695 -3942.3531 -8290.3 -8584.8104 315.08008 2278.6484 292.6378 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88650 ave 88650 max 88650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88650 Ave neighs/atom = 410.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4617611524689291258 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4617611524689291258 8.4617611524689291258 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4617611524689291258 8.4617611524689291258 y final -7.4917047156507816652 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4617611524689291258 8.4617611524689291258 y final -7.4917047156507816652 7.4917047156507816652 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4617611524689291258 8.4617611524689291258 y final -7.4917047156507816652 7.4917047156507816652 z final -6.0481179706180814293 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4617611524689291258 8.4617611524689291258 y final -7.4917047156507816652 7.4917047156507816652 z final -6.0481179706180814293 6.0481179706180814293 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4617611524689291258 8.4617611524689291258 y final -7.4917047156507816652 7.4917047156507816652 z final -6.0481179706180814293 6.0481179706180814293 xy final -0.0071122977010661210182 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4617611524689291258 8.4617611524689291258 y final -7.4917047156507816652 7.4917047156507816652 z final -6.0481179706180814293 6.0481179706180814293 xy final -0.0071122977010661210182 xz final -0.29355835795988050041 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4617611524689291258 8.4617611524689291258 y final -7.4917047156507816652 7.4917047156507816652 z final -6.0481179706180814293 6.0481179706180814293 xy final -0.0071122977010661210182 xz final -0.29355835795988050041 yz final -0.0056164209934081331041 remap Changing box ... triclinic box = (-8.4617612 -7.4898257 -6.046601) to (8.4617612 7.4898257 6.046601) with tilt (-0.0071105138 -0.29348473 -0.0056150123) triclinic box = (-8.4617612 -7.4917047 -6.046601) to (8.4617612 7.4917047 6.046601) with tilt (-0.0071105138 -0.29348473 -0.0056150123) triclinic box = (-8.4617612 -7.4917047 -6.048118) to (8.4617612 7.4917047 6.048118) with tilt (-0.0071105138 -0.29348473 -0.0056150123) triclinic box = (-8.4617612 -7.4917047 -6.048118) to (8.4617612 7.4917047 6.048118) with tilt (-0.0071122977 -0.29348473 -0.0056150123) triclinic box = (-8.4617612 -7.4917047 -6.048118) to (8.4617612 7.4917047 6.048118) with tilt (-0.0071122977 -0.29355836 -0.0056150123) triclinic box = (-8.4617612 -7.4917047 -6.048118) to (8.4617612 7.4917047 6.048118) with tilt (-0.0071122977 -0.29355836 -0.005616421) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29156118 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020952461 estimated relative force accuracy = 6.3097715e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz WARNING: Too many warnings: 101 vs 100. All future warnings will be suppressed (src/thermo.cpp:472) 749 0.069240369 -3.8197944 -4725.3578 -9129.8569 -9430.0533 319.39148 2308.4679 296.59164 -88.086552 -4663.5656 -9010.4682 -9306.739 315.21488 2278.2807 292.71319 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88614 ave 88614 max 88614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88614 Ave neighs/atom = 410.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4638834903551760647 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4638834903551760647 8.4638834903551760647 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4638834903551760647 8.4638834903551760647 y final -7.4935837486870617852 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4638834903551760647 8.4638834903551760647 y final -7.4935837486870617852 7.4935837486870617852 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4638834903551760647 8.4638834903551760647 y final -7.4935837486870617852 7.4935837486870617852 z final -6.0496349302294731842 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4638834903551760647 8.4638834903551760647 y final -7.4935837486870617852 7.4935837486870617852 z final -6.0496349302294731842 6.0496349302294731842 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4638834903551760647 8.4638834903551760647 y final -7.4935837486870617852 7.4935837486870617852 z final -6.0496349302294731842 6.0496349302294731842 xy final -0.0071140815730754182467 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4638834903551760647 8.4638834903551760647 y final -7.4935837486870617852 7.4935837486870617852 z final -6.0496349302294731842 6.0496349302294731842 xy final -0.0071140815730754182467 xz final -0.29363198684324137711 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4638834903551760647 8.4638834903551760647 y final -7.4935837486870617852 7.4935837486870617852 z final -6.0496349302294731842 6.0496349302294731842 xy final -0.0071140815730754182467 xz final -0.29363198684324137711 yz final -0.0056178296768777617048 remap Changing box ... triclinic box = (-8.4638835 -7.4917047 -6.048118) to (8.4638835 7.4917047 6.048118) with tilt (-0.0071122977 -0.29355836 -0.005616421) triclinic box = (-8.4638835 -7.4935837 -6.048118) to (8.4638835 7.4935837 6.048118) with tilt (-0.0071122977 -0.29355836 -0.005616421) triclinic box = (-8.4638835 -7.4935837 -6.0496349) to (8.4638835 7.4935837 6.0496349) with tilt (-0.0071122977 -0.29355836 -0.005616421) triclinic box = (-8.4638835 -7.4935837 -6.0496349) to (8.4638835 7.4935837 6.0496349) with tilt (-0.0071140816 -0.29355836 -0.005616421) triclinic box = (-8.4638835 -7.4935837 -6.0496349) to (8.4638835 7.4935837 6.0496349) with tilt (-0.0071140816 -0.29363199 -0.005616421) triclinic box = (-8.4638835 -7.4935837 -6.0496349) to (8.4638835 7.4935837 6.0496349) with tilt (-0.0071140816 -0.29363199 -0.0056178297) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29154878 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020966805 estimated relative force accuracy = 6.314091e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.063913448 -3.8197398 -5455.4684 -9858.9314 -10160.759 319.49862 2308.0739 296.66067 -88.085293 -5384.1287 -9730.0088 -10027.889 315.32062 2277.8918 292.78132 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88506 ave 88506 max 88506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88506 Ave neighs/atom = 409.75 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4660058282414230035 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4660058282414230035 8.4660058282414230035 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4660058282414230035 8.4660058282414230035 y final -7.4954627817233427933 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4660058282414230035 8.4660058282414230035 y final -7.4954627817233427933 7.4954627817233427933 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4660058282414230035 8.4660058282414230035 y final -7.4954627817233427933 7.4954627817233427933 z final -6.051151889840864051 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4660058282414230035 8.4660058282414230035 y final -7.4954627817233427933 7.4954627817233427933 z final -6.051151889840864051 6.051151889840864051 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4660058282414230035 8.4660058282414230035 y final -7.4954627817233427933 7.4954627817233427933 z final -6.051151889840864051 6.051151889840864051 xy final -0.0071158654450847146078 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4660058282414230035 8.4660058282414230035 y final -7.4954627817233427933 7.4954627817233427933 z final -6.051151889840864051 6.051151889840864051 xy final -0.0071158654450847146078 xz final -0.29370561572660230931 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4660058282414230035 8.4660058282414230035 y final -7.4954627817233427933 7.4954627817233427933 z final -6.051151889840864051 6.051151889840864051 xy final -0.0071158654450847146078 xz final -0.29370561572660230931 yz final -0.0056192383603473894382 remap Changing box ... triclinic box = (-8.4660058 -7.4935837 -6.0496349) to (8.4660058 7.4935837 6.0496349) with tilt (-0.0071140816 -0.29363199 -0.0056178297) triclinic box = (-8.4660058 -7.4954628 -6.0496349) to (8.4660058 7.4954628 6.0496349) with tilt (-0.0071140816 -0.29363199 -0.0056178297) triclinic box = (-8.4660058 -7.4954628 -6.0511519) to (8.4660058 7.4954628 6.0511519) with tilt (-0.0071140816 -0.29363199 -0.0056178297) triclinic box = (-8.4660058 -7.4954628 -6.0511519) to (8.4660058 7.4954628 6.0511519) with tilt (-0.0071158654 -0.29363199 -0.0056178297) triclinic box = (-8.4660058 -7.4954628 -6.0511519) to (8.4660058 7.4954628 6.0511519) with tilt (-0.0071158654 -0.29370562 -0.0056178297) triclinic box = (-8.4660058 -7.4954628 -6.0511519) to (8.4660058 7.4954628 6.0511519) with tilt (-0.0071158654 -0.29370562 -0.0056192384) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29153638 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020981157 estimated relative force accuracy = 6.318413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.058586385 -3.8196799 -6184.8283 -10587.351 -10890.198 319.59501 2307.8789 296.78015 -88.083911 -6103.951 -10448.903 -10747.79 315.41575 2277.6994 292.89924 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88398 ave 88398 max 88398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88398 Ave neighs/atom = 409.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4681281661276717188 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4681281661276717188 8.4681281661276717188 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4681281661276717188 8.4681281661276717188 y final -7.4973418147596238015 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4681281661276717188 8.4681281661276717188 y final -7.4973418147596238015 7.4973418147596238015 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4681281661276717188 8.4681281661276717188 y final -7.4973418147596238015 7.4973418147596238015 z final -6.0526688494522566941 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4681281661276717188 8.4681281661276717188 y final -7.4973418147596238015 7.4973418147596238015 z final -6.0526688494522566941 6.0526688494522566941 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4681281661276717188 8.4681281661276717188 y final -7.4973418147596238015 7.4973418147596238015 z final -6.0526688494522566941 6.0526688494522566941 xy final -0.0071176493170940118363 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4681281661276717188 8.4681281661276717188 y final -7.4973418147596238015 7.4973418147596238015 z final -6.0526688494522566941 6.0526688494522566941 xy final -0.0071176493170940118363 xz final -0.29377924460996318601 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4681281661276717188 8.4681281661276717188 y final -7.4973418147596238015 7.4973418147596238015 z final -6.0526688494522566941 6.0526688494522566941 xy final -0.0071176493170940118363 xz final -0.29377924460996318601 yz final -0.0056206470438170189063 remap Changing box ... triclinic box = (-8.4681282 -7.4954628 -6.0511519) to (8.4681282 7.4954628 6.0511519) with tilt (-0.0071158654 -0.29370562 -0.0056192384) triclinic box = (-8.4681282 -7.4973418 -6.0511519) to (8.4681282 7.4973418 6.0511519) with tilt (-0.0071158654 -0.29370562 -0.0056192384) triclinic box = (-8.4681282 -7.4973418 -6.0526688) to (8.4681282 7.4973418 6.0526688) with tilt (-0.0071158654 -0.29370562 -0.0056192384) triclinic box = (-8.4681282 -7.4973418 -6.0526688) to (8.4681282 7.4973418 6.0526688) with tilt (-0.0071176493 -0.29370562 -0.0056192384) triclinic box = (-8.4681282 -7.4973418 -6.0526688) to (8.4681282 7.4973418 6.0526688) with tilt (-0.0071176493 -0.29377924 -0.0056192384) triclinic box = (-8.4681282 -7.4973418 -6.0526688) to (8.4681282 7.4973418 6.0526688) with tilt (-0.0071176493 -0.29377924 -0.005620647) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29152399 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020995517 estimated relative force accuracy = 6.3227376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.053258235 -3.8196134 -6913.34 -11314.961 -11617.995 319.697 2307.9713 296.89249 -88.082379 -6822.9361 -11166.998 -11466.069 315.51641 2277.7905 293.0101 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88326 ave 88326 max 88326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88326 Ave neighs/atom = 408.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4702505040139186576 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4702505040139186576 8.4702505040139186576 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4702505040139186576 8.4702505040139186576 y final -7.4992208477959039215 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4702505040139186576 8.4702505040139186576 y final -7.4992208477959039215 7.4992208477959039215 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4702505040139186576 8.4702505040139186576 y final -7.4992208477959039215 7.4992208477959039215 z final -6.0541858090636475609 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4702505040139186576 8.4702505040139186576 y final -7.4992208477959039215 7.4992208477959039215 z final -6.0541858090636475609 6.0541858090636475609 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4702505040139186576 8.4702505040139186576 y final -7.4992208477959039215 7.4992208477959039215 z final -6.0541858090636475609 6.0541858090636475609 xy final -0.0071194331891033081974 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4702505040139186576 8.4702505040139186576 y final -7.4992208477959039215 7.4992208477959039215 z final -6.0541858090636475609 6.0541858090636475609 xy final -0.0071194331891033081974 xz final -0.2938528734933240627 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4702505040139186576 8.4702505040139186576 y final -7.4992208477959039215 7.4992208477959039215 z final -6.0541858090636475609 6.0541858090636475609 xy final -0.0071194331891033081974 xz final -0.2938528734933240627 yz final -0.0056220557272866466397 remap Changing box ... triclinic box = (-8.4702505 -7.4973418 -6.0526688) to (8.4702505 7.4973418 6.0526688) with tilt (-0.0071176493 -0.29377924 -0.005620647) triclinic box = (-8.4702505 -7.4992208 -6.0526688) to (8.4702505 7.4992208 6.0526688) with tilt (-0.0071176493 -0.29377924 -0.005620647) triclinic box = (-8.4702505 -7.4992208 -6.0541858) to (8.4702505 7.4992208 6.0541858) with tilt (-0.0071176493 -0.29377924 -0.005620647) triclinic box = (-8.4702505 -7.4992208 -6.0541858) to (8.4702505 7.4992208 6.0541858) with tilt (-0.0071194332 -0.29377924 -0.005620647) triclinic box = (-8.4702505 -7.4992208 -6.0541858) to (8.4702505 7.4992208 6.0541858) with tilt (-0.0071194332 -0.29385287 -0.005620647) triclinic box = (-8.4702505 -7.4992208 -6.0541858) to (8.4702505 7.4992208 6.0541858) with tilt (-0.0071194332 -0.29385287 -0.0056220557) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29151159 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021009886 estimated relative force accuracy = 6.3270648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.047930545 -3.8195442 -7641.2547 -12041.951 -12346.507 319.81576 2307.5379 296.9276 -88.080783 -7541.332 -11884.482 -12185.055 315.63362 2277.3628 293.04476 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88254 ave 88254 max 88254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88254 Ave neighs/atom = 408.58333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4723728419001655965 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4723728419001655965 8.4723728419001655965 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4723728419001655965 8.4723728419001655965 y final -7.5010998808321849296 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4723728419001655965 8.4723728419001655965 y final -7.5010998808321849296 7.5010998808321849296 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4723728419001655965 8.4723728419001655965 y final -7.5010998808321849296 7.5010998808321849296 z final -6.0557027686750393158 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4723728419001655965 8.4723728419001655965 y final -7.5010998808321849296 7.5010998808321849296 z final -6.0557027686750393158 6.0557027686750393158 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4723728419001655965 8.4723728419001655965 y final -7.5010998808321849296 7.5010998808321849296 z final -6.0557027686750393158 6.0557027686750393158 xy final -0.0071212170611126045586 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4723728419001655965 8.4723728419001655965 y final -7.5010998808321849296 7.5010998808321849296 z final -6.0557027686750393158 6.0557027686750393158 xy final -0.0071212170611126045586 xz final -0.29392650237668499491 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4723728419001655965 8.4723728419001655965 y final -7.5010998808321849296 7.5010998808321849296 z final -6.0557027686750393158 6.0557027686750393158 xy final -0.0071212170611126045586 xz final -0.29392650237668499491 yz final -0.0056234644107562752405 remap Changing box ... triclinic box = (-8.4723728 -7.4992208 -6.0541858) to (8.4723728 7.4992208 6.0541858) with tilt (-0.0071194332 -0.29385287 -0.0056220557) triclinic box = (-8.4723728 -7.5010999 -6.0541858) to (8.4723728 7.5010999 6.0541858) with tilt (-0.0071194332 -0.29385287 -0.0056220557) triclinic box = (-8.4723728 -7.5010999 -6.0557028) to (8.4723728 7.5010999 6.0557028) with tilt (-0.0071194332 -0.29385287 -0.0056220557) triclinic box = (-8.4723728 -7.5010999 -6.0557028) to (8.4723728 7.5010999 6.0557028) with tilt (-0.0071212171 -0.29385287 -0.0056220557) triclinic box = (-8.4723728 -7.5010999 -6.0557028) to (8.4723728 7.5010999 6.0557028) with tilt (-0.0071212171 -0.2939265 -0.0056220557) triclinic box = (-8.4723728 -7.5010999 -6.0557028) to (8.4723728 7.5010999 6.0557028) with tilt (-0.0071212171 -0.2939265 -0.0056234644) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29149919 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021024263 estimated relative force accuracy = 6.3313945e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.042602771 -3.8194702 -8368.5326 -12768.169 -13074.434 319.91161 2307.1482 297.1061 -88.079076 -8259.0996 -12601.204 -12903.463 315.72821 2276.9782 293.22092 Loop time of 6.61e-07 on 1 procs for 0 steps with 216 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88170 ave 88170 max 88170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88170 Ave neighs/atom = 408.19444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4744951797864143117 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4744951797864143117 8.4744951797864143117 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4744951797864143117 8.4744951797864143117 y final -7.5029789138684650496 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4744951797864143117 8.4744951797864143117 y final -7.5029789138684650496 7.5029789138684650496 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4744951797864143117 8.4744951797864143117 y final -7.5029789138684650496 7.5029789138684650496 z final -6.0572197282864301826 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4744951797864143117 8.4744951797864143117 y final -7.5029789138684650496 7.5029789138684650496 z final -6.0572197282864301826 6.0572197282864301826 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4744951797864143117 8.4744951797864143117 y final -7.5029789138684650496 7.5029789138684650496 z final -6.0572197282864301826 6.0572197282864301826 xy final -0.0071230009331219017871 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4744951797864143117 8.4744951797864143117 y final -7.5029789138684650496 7.5029789138684650496 z final -6.0572197282864301826 6.0572197282864301826 xy final -0.0071230009331219017871 xz final -0.29400013126004587161 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4744951797864143117 8.4744951797864143117 y final -7.5029789138684650496 7.5029789138684650496 z final -6.0572197282864301826 6.0572197282864301826 xy final -0.0071230009331219017871 xz final -0.29400013126004587161 yz final -0.0056248730942259029739 remap Changing box ... triclinic box = (-8.4744952 -7.5010999 -6.0557028) to (8.4744952 7.5010999 6.0557028) with tilt (-0.0071212171 -0.2939265 -0.0056234644) triclinic box = (-8.4744952 -7.5029789 -6.0557028) to (8.4744952 7.5029789 6.0557028) with tilt (-0.0071212171 -0.2939265 -0.0056234644) triclinic box = (-8.4744952 -7.5029789 -6.0572197) to (8.4744952 7.5029789 6.0572197) with tilt (-0.0071212171 -0.2939265 -0.0056234644) triclinic box = (-8.4744952 -7.5029789 -6.0572197) to (8.4744952 7.5029789 6.0572197) with tilt (-0.0071230009 -0.2939265 -0.0056234644) triclinic box = (-8.4744952 -7.5029789 -6.0572197) to (8.4744952 7.5029789 6.0572197) with tilt (-0.0071230009 -0.29400013 -0.0056234644) triclinic box = (-8.4744952 -7.5029789 -6.0572197) to (8.4744952 7.5029789 6.0572197) with tilt (-0.0071230009 -0.29400013 -0.0056248731) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2914868 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021038649 estimated relative force accuracy = 6.3357267e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.037274025 -3.8193907 -9095.0892 -13493.405 -13801.483 319.95379 2306.7753 296.92061 -88.077244 -8976.1551 -13316.955 -13621.005 315.76984 2276.6102 293.03786 Loop time of 4.7e-07 on 1 procs for 0 steps with 216 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88074 ave 88074 max 88074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88074 Ave neighs/atom = 407.75 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4766175176726612506 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4766175176726612506 8.4766175176726612506 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4766175176726612506 8.4766175176726612506 y final -7.5048579469047460577 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4766175176726612506 8.4766175176726612506 y final -7.5048579469047460577 7.5048579469047460577 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4766175176726612506 8.4766175176726612506 y final -7.5048579469047460577 7.5048579469047460577 z final -6.0587366878978228257 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4766175176726612506 8.4766175176726612506 y final -7.5048579469047460577 7.5048579469047460577 z final -6.0587366878978228257 6.0587366878978228257 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4766175176726612506 8.4766175176726612506 y final -7.5048579469047460577 7.5048579469047460577 z final -6.0587366878978228257 6.0587366878978228257 xy final -0.0071247848051311990156 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4766175176726612506 8.4766175176726612506 y final -7.5048579469047460577 7.5048579469047460577 z final -6.0587366878978228257 6.0587366878978228257 xy final -0.0071247848051311990156 xz final -0.29407376014340680381 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4766175176726612506 8.4766175176726612506 y final -7.5048579469047460577 7.5048579469047460577 z final -6.0587366878978228257 6.0587366878978228257 xy final -0.0071247848051311990156 xz final -0.29407376014340680381 yz final -0.0056262817776955315746 remap Changing box ... triclinic box = (-8.4766175 -7.5029789 -6.0572197) to (8.4766175 7.5029789 6.0572197) with tilt (-0.0071230009 -0.29400013 -0.0056248731) triclinic box = (-8.4766175 -7.5048579 -6.0572197) to (8.4766175 7.5048579 6.0572197) with tilt (-0.0071230009 -0.29400013 -0.0056248731) triclinic box = (-8.4766175 -7.5048579 -6.0587367) to (8.4766175 7.5048579 6.0587367) with tilt (-0.0071230009 -0.29400013 -0.0056248731) triclinic box = (-8.4766175 -7.5048579 -6.0587367) to (8.4766175 7.5048579 6.0587367) with tilt (-0.0071247848 -0.29400013 -0.0056248731) triclinic box = (-8.4766175 -7.5048579 -6.0587367) to (8.4766175 7.5048579 6.0587367) with tilt (-0.0071247848 -0.29407376 -0.0056248731) triclinic box = (-8.4766175 -7.5048579 -6.0587367) to (8.4766175 7.5048579 6.0587367) with tilt (-0.0071247848 -0.29407376 -0.0056262818) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2914744 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021053043 estimated relative force accuracy = 6.3400615e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.031945065 -3.8193072 -9820.8977 -14218.309 -14527.968 320.04748 2306.3818 296.98137 -88.075318 -9692.4724 -14032.38 -14337.99 315.86231 2276.2219 293.09782 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87984 ave 87984 max 87984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87984 Ave neighs/atom = 407.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4787398555589081894 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4787398555589081894 8.4787398555589081894 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4787398555589081894 8.4787398555589081894 y final -7.5067369799410261777 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4787398555589081894 8.4787398555589081894 y final -7.5067369799410261777 7.5067369799410261777 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4787398555589081894 8.4787398555589081894 y final -7.5067369799410261777 7.5067369799410261777 z final -6.0602536475092136925 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4787398555589081894 8.4787398555589081894 y final -7.5067369799410261777 7.5067369799410261777 z final -6.0602536475092136925 6.0602536475092136925 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4787398555589081894 8.4787398555589081894 y final -7.5067369799410261777 7.5067369799410261777 z final -6.0602536475092136925 6.0602536475092136925 xy final -0.0071265686771404953767 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4787398555589081894 8.4787398555589081894 y final -7.5067369799410261777 7.5067369799410261777 z final -6.0602536475092136925 6.0602536475092136925 xy final -0.0071265686771404953767 xz final -0.29414738902676768051 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4787398555589081894 8.4787398555589081894 y final -7.5067369799410261777 7.5067369799410261777 z final -6.0602536475092136925 6.0602536475092136925 xy final -0.0071265686771404953767 xz final -0.29414738902676768051 yz final -0.0056276904611651601754 remap Changing box ... triclinic box = (-8.4787399 -7.5048579 -6.0587367) to (8.4787399 7.5048579 6.0587367) with tilt (-0.0071247848 -0.29407376 -0.0056262818) triclinic box = (-8.4787399 -7.506737 -6.0587367) to (8.4787399 7.506737 6.0587367) with tilt (-0.0071247848 -0.29407376 -0.0056262818) triclinic box = (-8.4787399 -7.506737 -6.0602536) to (8.4787399 7.506737 6.0602536) with tilt (-0.0071247848 -0.29407376 -0.0056262818) triclinic box = (-8.4787399 -7.506737 -6.0602536) to (8.4787399 7.506737 6.0602536) with tilt (-0.0071265687 -0.29407376 -0.0056262818) triclinic box = (-8.4787399 -7.506737 -6.0602536) to (8.4787399 7.506737 6.0602536) with tilt (-0.0071265687 -0.29414739 -0.0056262818) triclinic box = (-8.4787399 -7.506737 -6.0602536) to (8.4787399 7.506737 6.0602536) with tilt (-0.0071265687 -0.29414739 -0.0056276905) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29146201 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021067446 estimated relative force accuracy = 6.3443988e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.026616118 -3.819218 -10546.017 -14942.07 -15253.632 320.21397 2306.0705 297.39806 -88.07326 -10408.109 -14746.676 -15054.165 316.02662 2275.9147 293.50906 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87984 ave 87984 max 87984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87984 Ave neighs/atom = 407.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4808621934451569047 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4808621934451569047 8.4808621934451569047 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4808621934451569047 8.4808621934451569047 y final -7.5086160129773071858 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4808621934451569047 8.4808621934451569047 y final -7.5086160129773071858 7.5086160129773071858 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4808621934451569047 8.4808621934451569047 y final -7.5086160129773071858 7.5086160129773071858 z final -6.0617706071206054474 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4808621934451569047 8.4808621934451569047 y final -7.5086160129773071858 7.5086160129773071858 z final -6.0617706071206054474 6.0617706071206054474 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4808621934451569047 8.4808621934451569047 y final -7.5086160129773071858 7.5086160129773071858 z final -6.0617706071206054474 6.0617706071206054474 xy final -0.0071283525491497917378 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4808621934451569047 8.4808621934451569047 y final -7.5086160129773071858 7.5086160129773071858 z final -6.0617706071206054474 6.0617706071206054474 xy final -0.0071283525491497917378 xz final -0.2942210179101285572 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4808621934451569047 8.4808621934451569047 y final -7.5086160129773071858 7.5086160129773071858 z final -6.0617706071206054474 6.0617706071206054474 xy final -0.0071283525491497917378 xz final -0.2942210179101285572 yz final -0.0056290991446347879087 remap Changing box ... triclinic box = (-8.4808622 -7.506737 -6.0602536) to (8.4808622 7.506737 6.0602536) with tilt (-0.0071265687 -0.29414739 -0.0056276905) triclinic box = (-8.4808622 -7.508616 -6.0602536) to (8.4808622 7.508616 6.0602536) with tilt (-0.0071265687 -0.29414739 -0.0056276905) triclinic box = (-8.4808622 -7.508616 -6.0617706) to (8.4808622 7.508616 6.0617706) with tilt (-0.0071265687 -0.29414739 -0.0056276905) triclinic box = (-8.4808622 -7.508616 -6.0617706) to (8.4808622 7.508616 6.0617706) with tilt (-0.0071283525 -0.29414739 -0.0056276905) triclinic box = (-8.4808622 -7.508616 -6.0617706) to (8.4808622 7.508616 6.0617706) with tilt (-0.0071283525 -0.29422102 -0.0056276905) triclinic box = (-8.4808622 -7.508616 -6.0617706) to (8.4808622 7.508616 6.0617706) with tilt (-0.0071283525 -0.29422102 -0.0056290991) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29144962 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021081857 estimated relative force accuracy = 6.3487387e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.021287041 -3.8191245 -11270.445 -15665.555 -15978.756 320.3151 2305.6214 297.51299 -88.071104 -11123.064 -15460.701 -15769.806 316.12642 2275.4714 293.62249 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87804 ave 87804 max 87804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87804 Ave neighs/atom = 406.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4829845313314038435 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4829845313314038435 8.4829845313314038435 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4829845313314038435 8.4829845313314038435 y final -7.5104950460135873058 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4829845313314038435 8.4829845313314038435 y final -7.5104950460135873058 7.5104950460135873058 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4829845313314038435 8.4829845313314038435 y final -7.5104950460135873058 7.5104950460135873058 z final -6.0632875667319972024 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4829845313314038435 8.4829845313314038435 y final -7.5104950460135873058 7.5104950460135873058 z final -6.0632875667319972024 6.0632875667319972024 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4829845313314038435 8.4829845313314038435 y final -7.5104950460135873058 7.5104950460135873058 z final -6.0632875667319972024 6.0632875667319972024 xy final -0.007130136421159088099 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4829845313314038435 8.4829845313314038435 y final -7.5104950460135873058 7.5104950460135873058 z final -6.0632875667319972024 6.0632875667319972024 xy final -0.007130136421159088099 xz final -0.2942946467934894339 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4829845313314038435 8.4829845313314038435 y final -7.5104950460135873058 7.5104950460135873058 z final -6.0632875667319972024 6.0632875667319972024 xy final -0.007130136421159088099 xz final -0.2942946467934894339 yz final -0.0056305078281044165095 remap Changing box ... triclinic box = (-8.4829845 -7.508616 -6.0617706) to (8.4829845 7.508616 6.0617706) with tilt (-0.0071283525 -0.29422102 -0.0056290991) triclinic box = (-8.4829845 -7.510495 -6.0617706) to (8.4829845 7.510495 6.0617706) with tilt (-0.0071283525 -0.29422102 -0.0056290991) triclinic box = (-8.4829845 -7.510495 -6.0632876) to (8.4829845 7.510495 6.0632876) with tilt (-0.0071283525 -0.29422102 -0.0056290991) triclinic box = (-8.4829845 -7.510495 -6.0632876) to (8.4829845 7.510495 6.0632876) with tilt (-0.0071301364 -0.29422102 -0.0056290991) triclinic box = (-8.4829845 -7.510495 -6.0632876) to (8.4829845 7.510495 6.0632876) with tilt (-0.0071301364 -0.29429465 -0.0056290991) triclinic box = (-8.4829845 -7.510495 -6.0632876) to (8.4829845 7.510495 6.0632876) with tilt (-0.0071301364 -0.29429465 -0.0056305078) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29143723 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021096277 estimated relative force accuracy = 6.3530811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.015957123 -3.8190236 -11993.694 -16387.326 -16703.014 319.87176 2305.2003 297.37295 -88.068777 -11836.856 -16173.034 -16484.593 315.68888 2275.0558 293.48428 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87660 ave 87660 max 87660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87660 Ave neighs/atom = 405.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4851068692176525587 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4851068692176525587 8.4851068692176525587 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4851068692176525587 8.4851068692176525587 y final -7.512374079049868314 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4851068692176525587 8.4851068692176525587 y final -7.512374079049868314 7.512374079049868314 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4851068692176525587 8.4851068692176525587 y final -7.512374079049868314 7.512374079049868314 z final -6.0648045263433889573 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4851068692176525587 8.4851068692176525587 y final -7.512374079049868314 7.512374079049868314 z final -6.0648045263433889573 6.0648045263433889573 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4851068692176525587 8.4851068692176525587 y final -7.512374079049868314 7.512374079049868314 z final -6.0648045263433889573 6.0648045263433889573 xy final -0.0071319202931683861948 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4851068692176525587 8.4851068692176525587 y final -7.512374079049868314 7.512374079049868314 z final -6.0648045263433889573 6.0648045263433889573 xy final -0.0071319202931683861948 xz final -0.29436827567685036611 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4851068692176525587 8.4851068692176525587 y final -7.512374079049868314 7.512374079049868314 z final -6.0648045263433889573 6.0648045263433889573 xy final -0.0071319202931683861948 xz final -0.29436827567685036611 yz final -0.0056319165115740451102 remap Changing box ... triclinic box = (-8.4851069 -7.510495 -6.0632876) to (8.4851069 7.510495 6.0632876) with tilt (-0.0071301364 -0.29429465 -0.0056305078) triclinic box = (-8.4851069 -7.5123741 -6.0632876) to (8.4851069 7.5123741 6.0632876) with tilt (-0.0071301364 -0.29429465 -0.0056305078) triclinic box = (-8.4851069 -7.5123741 -6.0648045) to (8.4851069 7.5123741 6.0648045) with tilt (-0.0071301364 -0.29429465 -0.0056305078) triclinic box = (-8.4851069 -7.5123741 -6.0648045) to (8.4851069 7.5123741 6.0648045) with tilt (-0.0071319203 -0.29429465 -0.0056305078) triclinic box = (-8.4851069 -7.5123741 -6.0648045) to (8.4851069 7.5123741 6.0648045) with tilt (-0.0071319203 -0.29436828 -0.0056305078) triclinic box = (-8.4851069 -7.5123741 -6.0648045) to (8.4851069 7.5123741 6.0648045) with tilt (-0.0071319203 -0.29436828 -0.0056319165) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29142483 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021110705 estimated relative force accuracy = 6.3574261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.010625815 -3.8189168 -12715.609 -17108.42 -17426.594 320.48757 2304.7746 297.6887 -88.066315 -12549.33 -16884.698 -17198.711 316.29664 2274.6357 293.7959 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87636 ave 87636 max 87636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87636 Ave neighs/atom = 405.72222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4872292071038994976 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4872292071038994976 8.4872292071038994976 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4872292071038994976 8.4872292071038994976 y final -7.5142531120861493221 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4872292071038994976 8.4872292071038994976 y final -7.5142531120861493221 7.5142531120861493221 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4872292071038994976 8.4872292071038994976 y final -7.5142531120861493221 7.5142531120861493221 z final -6.0663214859547798241 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4872292071038994976 8.4872292071038994976 y final -7.5142531120861493221 7.5142531120861493221 z final -6.0663214859547798241 6.0663214859547798241 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4872292071038994976 8.4872292071038994976 y final -7.5142531120861493221 7.5142531120861493221 z final -6.0663214859547798241 6.0663214859547798241 xy final -0.007133704165177682556 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4872292071038994976 8.4872292071038994976 y final -7.5142531120861493221 7.5142531120861493221 z final -6.0663214859547798241 6.0663214859547798241 xy final -0.007133704165177682556 xz final -0.2944419045602112428 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4872292071038994976 8.4872292071038994976 y final -7.5142531120861493221 7.5142531120861493221 z final -6.0663214859547798241 6.0663214859547798241 xy final -0.007133704165177682556 xz final -0.2944419045602112428 yz final -0.0056333251950436728436 remap Changing box ... triclinic box = (-8.4872292 -7.5123741 -6.0648045) to (8.4872292 7.5123741 6.0648045) with tilt (-0.0071319203 -0.29436828 -0.0056319165) triclinic box = (-8.4872292 -7.5142531 -6.0648045) to (8.4872292 7.5142531 6.0648045) with tilt (-0.0071319203 -0.29436828 -0.0056319165) triclinic box = (-8.4872292 -7.5142531 -6.0663215) to (8.4872292 7.5142531 6.0663215) with tilt (-0.0071319203 -0.29436828 -0.0056319165) triclinic box = (-8.4872292 -7.5142531 -6.0663215) to (8.4872292 7.5142531 6.0663215) with tilt (-0.0071337042 -0.29436828 -0.0056319165) triclinic box = (-8.4872292 -7.5142531 -6.0663215) to (8.4872292 7.5142531 6.0663215) with tilt (-0.0071337042 -0.2944419 -0.0056319165) triclinic box = (-8.4872292 -7.5142531 -6.0663215) to (8.4872292 7.5142531 6.0663215) with tilt (-0.0071337042 -0.2944419 -0.0056333252) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29141244 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021125141 estimated relative force accuracy = 6.3617736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.0052959467 -3.8188053 -13435.967 -17829.213 -18149.612 320.32014 2304.3351 297.74709 -88.063743 -13260.268 -17596.065 -17912.275 316.1314 2274.2019 293.85353 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87498 ave 87498 max 87498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87498 Ave neighs/atom = 405.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4893515449901464365 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4893515449901464365 8.4893515449901464365 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4893515449901464365 8.4893515449901464365 y final -7.5161321451224294421 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4893515449901464365 8.4893515449901464365 y final -7.5161321451224294421 7.5161321451224294421 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4893515449901464365 8.4893515449901464365 y final -7.5161321451224294421 7.5161321451224294421 z final -6.0678384455661715791 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4893515449901464365 8.4893515449901464365 y final -7.5161321451224294421 7.5161321451224294421 z final -6.0678384455661715791 6.0678384455661715791 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4893515449901464365 8.4893515449901464365 y final -7.5161321451224294421 7.5161321451224294421 z final -6.0678384455661715791 6.0678384455661715791 xy final -0.0071354880371869789171 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4893515449901464365 8.4893515449901464365 y final -7.5161321451224294421 7.5161321451224294421 z final -6.0678384455661715791 6.0678384455661715791 xy final -0.0071354880371869789171 xz final -0.2945155334435721195 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4893515449901464365 8.4893515449901464365 y final -7.5161321451224294421 7.5161321451224294421 z final -6.0678384455661715791 6.0678384455661715791 xy final -0.0071354880371869789171 xz final -0.2945155334435721195 yz final -0.0056347338785133014444 remap Changing box ... triclinic box = (-8.4893515 -7.5142531 -6.0663215) to (8.4893515 7.5142531 6.0663215) with tilt (-0.0071337042 -0.2944419 -0.0056333252) triclinic box = (-8.4893515 -7.5161321 -6.0663215) to (8.4893515 7.5161321 6.0663215) with tilt (-0.0071337042 -0.2944419 -0.0056333252) triclinic box = (-8.4893515 -7.5161321 -6.0678384) to (8.4893515 7.5161321 6.0678384) with tilt (-0.0071337042 -0.2944419 -0.0056333252) triclinic box = (-8.4893515 -7.5161321 -6.0678384) to (8.4893515 7.5161321 6.0678384) with tilt (-0.007135488 -0.2944419 -0.0056333252) triclinic box = (-8.4893515 -7.5161321 -6.0678384) to (8.4893515 7.5161321 6.0678384) with tilt (-0.007135488 -0.29451553 -0.0056333252) triclinic box = (-8.4893515 -7.5161321 -6.0678384) to (8.4893515 7.5161321 6.0678384) with tilt (-0.007135488 -0.29451553 -0.0056347339) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29140005 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021139586 estimated relative force accuracy = 6.3661237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.00071731896 -3.8186907 -14157.49 -18549.192 -18871.95 320.7021 2303.9656 297.89478 -88.061101 -13972.356 -18306.629 -18625.167 316.50836 2273.8373 293.99929 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87444 ave 87444 max 87444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87444 Ave neighs/atom = 404.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4914738828763951517 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4914738828763951517 8.4914738828763951517 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4914738828763951517 8.4914738828763951517 y final -7.5180111781587104502 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4914738828763951517 8.4914738828763951517 y final -7.5180111781587104502 7.5180111781587104502 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4914738828763951517 8.4914738828763951517 y final -7.5180111781587104502 7.5180111781587104502 z final -6.069355405177563334 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4914738828763951517 8.4914738828763951517 y final -7.5180111781587104502 7.5180111781587104502 z final -6.069355405177563334 6.069355405177563334 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4914738828763951517 8.4914738828763951517 y final -7.5180111781587104502 7.5180111781587104502 z final -6.069355405177563334 6.069355405177563334 xy final -0.0071372719091962761456 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4914738828763951517 8.4914738828763951517 y final -7.5180111781587104502 7.5180111781587104502 z final -6.069355405177563334 6.069355405177563334 xy final -0.0071372719091962761456 xz final -0.29458916232693305171 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4914738828763951517 8.4914738828763951517 y final -7.5180111781587104502 7.5180111781587104502 z final -6.069355405177563334 6.069355405177563334 xy final -0.0071372719091962761456 xz final -0.29458916232693305171 yz final -0.0056361425619829300451 remap Changing box ... triclinic box = (-8.4914739 -7.5161321 -6.0678384) to (8.4914739 7.5161321 6.0678384) with tilt (-0.007135488 -0.29451553 -0.0056347339) triclinic box = (-8.4914739 -7.5180112 -6.0678384) to (8.4914739 7.5180112 6.0678384) with tilt (-0.007135488 -0.29451553 -0.0056347339) triclinic box = (-8.4914739 -7.5180112 -6.0693554) to (8.4914739 7.5180112 6.0693554) with tilt (-0.007135488 -0.29451553 -0.0056347339) triclinic box = (-8.4914739 -7.5180112 -6.0693554) to (8.4914739 7.5180112 6.0693554) with tilt (-0.0071372719 -0.29451553 -0.0056347339) triclinic box = (-8.4914739 -7.5180112 -6.0693554) to (8.4914739 7.5180112 6.0693554) with tilt (-0.0071372719 -0.29458916 -0.0056347339) triclinic box = (-8.4914739 -7.5180112 -6.0693554) to (8.4914739 7.5180112 6.0693554) with tilt (-0.0071372719 -0.29458916 -0.0056361426) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29138767 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002115404 estimated relative force accuracy = 6.3704763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.0053749826 -3.818573 -14878.401 -19269.192 -19593.543 320.80629 2303.5446 297.95623 -88.058386 -14683.84 -19017.214 -19337.323 316.6112 2273.4217 294.05994 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87300 ave 87300 max 87300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87300 Ave neighs/atom = 404.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4935962207626403142 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4935962207626403142 8.4935962207626403142 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4935962207626403142 8.4935962207626403142 y final -7.5198902111949905702 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4935962207626403142 8.4935962207626403142 y final -7.5198902111949905702 7.5198902111949905702 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4935962207626403142 8.4935962207626403142 y final -7.5198902111949905702 7.5198902111949905702 z final -6.0708723647889542008 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4935962207626403142 8.4935962207626403142 y final -7.5198902111949905702 7.5198902111949905702 z final -6.0708723647889542008 6.0708723647889542008 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4935962207626403142 8.4935962207626403142 y final -7.5198902111949905702 7.5198902111949905702 z final -6.0708723647889542008 6.0708723647889542008 xy final -0.0071390557812055716394 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4935962207626403142 8.4935962207626403142 y final -7.5198902111949905702 7.5198902111949905702 z final -6.0708723647889542008 6.0708723647889542008 xy final -0.0071390557812055716394 xz final -0.29466279121029387289 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4935962207626403142 8.4935962207626403142 y final -7.5198902111949905702 7.5198902111949905702 z final -6.0708723647889542008 6.0708723647889542008 xy final -0.0071390557812055716394 xz final -0.29466279121029387289 yz final -0.0056375512454525577785 remap Changing box ... triclinic box = (-8.4935962 -7.5180112 -6.0693554) to (8.4935962 7.5180112 6.0693554) with tilt (-0.0071372719 -0.29458916 -0.0056361426) triclinic box = (-8.4935962 -7.5198902 -6.0693554) to (8.4935962 7.5198902 6.0693554) with tilt (-0.0071372719 -0.29458916 -0.0056361426) triclinic box = (-8.4935962 -7.5198902 -6.0708724) to (8.4935962 7.5198902 6.0708724) with tilt (-0.0071372719 -0.29458916 -0.0056361426) triclinic box = (-8.4935962 -7.5198902 -6.0708724) to (8.4935962 7.5198902 6.0708724) with tilt (-0.0071390558 -0.29458916 -0.0056361426) triclinic box = (-8.4935962 -7.5198902 -6.0708724) to (8.4935962 7.5198902 6.0708724) with tilt (-0.0071390558 -0.29466279 -0.0056361426) triclinic box = (-8.4935962 -7.5198902 -6.0708724) to (8.4935962 7.5198902 6.0708724) with tilt (-0.0071390558 -0.29466279 -0.0056375512) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29137528 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021168502 estimated relative force accuracy = 6.3748314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.01070602 -3.8184499 -15598.554 -19988.339 -20314.46 320.90916 2303.17 298.04505 -88.055548 -15394.576 -19726.957 -20048.814 316.71272 2273.0521 294.14759 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87174 ave 87174 max 87174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87174 Ave neighs/atom = 403.58333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4957185586488890294 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4957185586488890294 8.4957185586488890294 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4957185586488890294 8.4957185586488890294 y final -7.5217692442312715784 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4957185586488890294 8.4957185586488890294 y final -7.5217692442312715784 7.5217692442312715784 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4957185586488890294 8.4957185586488890294 y final -7.5217692442312715784 7.5217692442312715784 z final -6.0723893244003459557 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4957185586488890294 8.4957185586488890294 y final -7.5217692442312715784 7.5217692442312715784 z final -6.0723893244003459557 6.0723893244003459557 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4957185586488890294 8.4957185586488890294 y final -7.5217692442312715784 7.5217692442312715784 z final -6.0723893244003459557 6.0723893244003459557 xy final -0.0071408396532148697353 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4957185586488890294 8.4957185586488890294 y final -7.5217692442312715784 7.5217692442312715784 z final -6.0723893244003459557 6.0723893244003459557 xy final -0.0071408396532148697353 xz final -0.2947364200936548051 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4957185586488890294 8.4957185586488890294 y final -7.5217692442312715784 7.5217692442312715784 z final -6.0723893244003459557 6.0723893244003459557 xy final -0.0071408396532148697353 xz final -0.2947364200936548051 yz final -0.0056389599289221863793 remap Changing box ... triclinic box = (-8.4957186 -7.5198902 -6.0708724) to (8.4957186 7.5198902 6.0708724) with tilt (-0.0071390558 -0.29466279 -0.0056375512) triclinic box = (-8.4957186 -7.5217692 -6.0708724) to (8.4957186 7.5217692 6.0708724) with tilt (-0.0071390558 -0.29466279 -0.0056375512) triclinic box = (-8.4957186 -7.5217692 -6.0723893) to (8.4957186 7.5217692 6.0723893) with tilt (-0.0071390558 -0.29466279 -0.0056375512) triclinic box = (-8.4957186 -7.5217692 -6.0723893) to (8.4957186 7.5217692 6.0723893) with tilt (-0.0071408397 -0.29466279 -0.0056375512) triclinic box = (-8.4957186 -7.5217692 -6.0723893) to (8.4957186 7.5217692 6.0723893) with tilt (-0.0071408397 -0.29473642 -0.0056375512) triclinic box = (-8.4957186 -7.5217692 -6.0723893) to (8.4957186 7.5217692 6.0723893) with tilt (-0.0071408397 -0.29473642 -0.0056389599) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29136289 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021182972 estimated relative force accuracy = 6.3791891e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.016037062 -3.8183208 -16318.043 -20706.616 -21034.08 320.96816 2302.6817 298.1617 -88.05257 -16104.656 -20435.841 -20759.023 316.77094 2272.5701 294.26272 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87138 ave 87138 max 87138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87138 Ave neighs/atom = 403.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4978408965351359683 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4978408965351359683 8.4978408965351359683 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4978408965351359683 8.4978408965351359683 y final -7.5236482772675508102 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4978408965351359683 8.4978408965351359683 y final -7.5236482772675508102 7.5236482772675508102 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4978408965351359683 8.4978408965351359683 y final -7.5236482772675508102 7.5236482772675508102 z final -6.0739062840117368225 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4978408965351359683 8.4978408965351359683 y final -7.5236482772675508102 7.5236482772675508102 z final -6.0739062840117368225 6.0739062840117368225 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4978408965351359683 8.4978408965351359683 y final -7.5236482772675508102 7.5236482772675508102 z final -6.0739062840117368225 6.0739062840117368225 xy final -0.007142623525224165229 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4978408965351359683 8.4978408965351359683 y final -7.5236482772675508102 7.5236482772675508102 z final -6.0739062840117368225 6.0739062840117368225 xy final -0.007142623525224165229 xz final -0.29481004897701568179 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4978408965351359683 8.4978408965351359683 y final -7.5236482772675508102 7.5236482772675508102 z final -6.0739062840117368225 6.0739062840117368225 xy final -0.007142623525224165229 xz final -0.29481004897701568179 yz final -0.0056403686123918141126 remap Changing box ... triclinic box = (-8.4978409 -7.5217692 -6.0723893) to (8.4978409 7.5217692 6.0723893) with tilt (-0.0071408397 -0.29473642 -0.0056389599) triclinic box = (-8.4978409 -7.5236483 -6.0723893) to (8.4978409 7.5236483 6.0723893) with tilt (-0.0071408397 -0.29473642 -0.0056389599) triclinic box = (-8.4978409 -7.5236483 -6.0739063) to (8.4978409 7.5236483 6.0739063) with tilt (-0.0071408397 -0.29473642 -0.0056389599) triclinic box = (-8.4978409 -7.5236483 -6.0739063) to (8.4978409 7.5236483 6.0739063) with tilt (-0.0071426235 -0.29473642 -0.0056389599) triclinic box = (-8.4978409 -7.5236483 -6.0739063) to (8.4978409 7.5236483 6.0739063) with tilt (-0.0071426235 -0.29481005 -0.0056389599) triclinic box = (-8.4978409 -7.5236483 -6.0739063) to (8.4978409 7.5236483 6.0739063) with tilt (-0.0071426235 -0.29481005 -0.0056403686) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2913505 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021197451 estimated relative force accuracy = 6.3835494e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.021368387 -3.8181872 -17036.888 -21424.349 -21752.88 321.08576 2302.2008 298.20428 -88.049488 -16814.101 -21144.189 -21468.423 316.887 2272.0956 294.30474 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87048 ave 87048 max 87048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87048 Ave neighs/atom = 403 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4999632344213846835 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4999632344213846835 8.4999632344213846835 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4999632344213846835 8.4999632344213846835 y final -7.5255273103038327065 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4999632344213846835 8.4999632344213846835 y final -7.5255273103038327065 7.5255273103038327065 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4999632344213846835 8.4999632344213846835 y final -7.5255273103038327065 7.5255273103038327065 z final -6.0754232436231294656 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4999632344213846835 8.4999632344213846835 y final -7.5255273103038327065 7.5255273103038327065 z final -6.0754232436231294656 6.0754232436231294656 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4999632344213846835 8.4999632344213846835 y final -7.5255273103038327065 7.5255273103038327065 z final -6.0754232436231294656 6.0754232436231294656 xy final -0.0071444073972334624575 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4999632344213846835 8.4999632344213846835 y final -7.5255273103038327065 7.5255273103038327065 z final -6.0754232436231294656 6.0754232436231294656 xy final -0.0071444073972334624575 xz final -0.29488367786037655849 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4999632344213846835 8.4999632344213846835 y final -7.5255273103038327065 7.5255273103038327065 z final -6.0754232436231294656 6.0754232436231294656 xy final -0.0071444073972334624575 xz final -0.29488367786037655849 yz final -0.0056417772958614427134 remap Changing box ... triclinic box = (-8.4999632 -7.5236483 -6.0739063) to (8.4999632 7.5236483 6.0739063) with tilt (-0.0071426235 -0.29481005 -0.0056403686) triclinic box = (-8.4999632 -7.5255273 -6.0739063) to (8.4999632 7.5255273 6.0739063) with tilt (-0.0071426235 -0.29481005 -0.0056403686) triclinic box = (-8.4999632 -7.5255273 -6.0754232) to (8.4999632 7.5255273 6.0754232) with tilt (-0.0071426235 -0.29481005 -0.0056403686) triclinic box = (-8.4999632 -7.5255273 -6.0754232) to (8.4999632 7.5255273 6.0754232) with tilt (-0.0071444074 -0.29481005 -0.0056403686) triclinic box = (-8.4999632 -7.5255273 -6.0754232) to (8.4999632 7.5255273 6.0754232) with tilt (-0.0071444074 -0.29488368 -0.0056403686) triclinic box = (-8.4999632 -7.5255273 -6.0754232) to (8.4999632 7.5255273 6.0754232) with tilt (-0.0071444074 -0.29488368 -0.0056417773) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29133812 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021211938 estimated relative force accuracy = 6.3879122e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.026700041 -3.8180482 -17754.91 -22141.441 -22470.677 321.21547 2302.0943 298.31721 -88.046283 -17522.734 -21851.904 -22176.833 317.01502 2271.9905 294.4162 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87012 ave 87012 max 87012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87012 Ave neighs/atom = 402.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5020855723076316224 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5020855723076316224 8.5020855723076316224 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5020855723076316224 8.5020855723076316224 y final -7.5274063433401137146 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5020855723076316224 8.5020855723076316224 y final -7.5274063433401137146 7.5274063433401137146 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5020855723076316224 8.5020855723076316224 y final -7.5274063433401137146 7.5274063433401137146 z final -6.0769402032345212206 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5020855723076316224 8.5020855723076316224 y final -7.5274063433401137146 7.5274063433401137146 z final -6.0769402032345212206 6.0769402032345212206 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5020855723076316224 8.5020855723076316224 y final -7.5274063433401137146 7.5274063433401137146 z final -6.0769402032345212206 6.0769402032345212206 xy final -0.007146191269242759686 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5020855723076316224 8.5020855723076316224 y final -7.5274063433401137146 7.5274063433401137146 z final -6.0769402032345212206 6.0769402032345212206 xy final -0.007146191269242759686 xz final -0.2949573067437374907 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5020855723076316224 8.5020855723076316224 y final -7.5274063433401137146 7.5274063433401137146 z final -6.0769402032345212206 6.0769402032345212206 xy final -0.007146191269242759686 xz final -0.2949573067437374907 yz final -0.0056431859793310713141 remap Changing box ... triclinic box = (-8.5020856 -7.5255273 -6.0754232) to (8.5020856 7.5255273 6.0754232) with tilt (-0.0071444074 -0.29488368 -0.0056417773) triclinic box = (-8.5020856 -7.5274063 -6.0754232) to (8.5020856 7.5274063 6.0754232) with tilt (-0.0071444074 -0.29488368 -0.0056417773) triclinic box = (-8.5020856 -7.5274063 -6.0769402) to (8.5020856 7.5274063 6.0769402) with tilt (-0.0071444074 -0.29488368 -0.0056417773) triclinic box = (-8.5020856 -7.5274063 -6.0769402) to (8.5020856 7.5274063 6.0769402) with tilt (-0.0071461913 -0.29488368 -0.0056417773) triclinic box = (-8.5020856 -7.5274063 -6.0769402) to (8.5020856 7.5274063 6.0769402) with tilt (-0.0071461913 -0.29495731 -0.0056417773) triclinic box = (-8.5020856 -7.5274063 -6.0769402) to (8.5020856 7.5274063 6.0769402) with tilt (-0.0071461913 -0.29495731 -0.005643186) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29132573 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021226434 estimated relative force accuracy = 6.3922775e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.032032076 -3.8179052 -18472.286 -22857.845 -23188.602 321.29449 2301.7357 298.43199 -88.042987 -18230.729 -22558.939 -22885.371 317.09301 2271.6365 294.52948 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86958 ave 86958 max 86958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86958 Ave neighs/atom = 402.58333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5042079101938785612 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5042079101938785612 8.5042079101938785612 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5042079101938785612 8.5042079101938785612 y final -7.5292853763763929464 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5042079101938785612 8.5042079101938785612 y final -7.5292853763763929464 7.5292853763763929464 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5042079101938785612 8.5042079101938785612 y final -7.5292853763763929464 7.5292853763763929464 z final -6.0784571628459120873 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5042079101938785612 8.5042079101938785612 y final -7.5292853763763929464 7.5292853763763929464 z final -6.0784571628459120873 6.0784571628459120873 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5042079101938785612 8.5042079101938785612 y final -7.5292853763763929464 7.5292853763763929464 z final -6.0784571628459120873 6.0784571628459120873 xy final -0.0071479751412520551798 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5042079101938785612 8.5042079101938785612 y final -7.5292853763763929464 7.5292853763763929464 z final -6.0784571628459120873 6.0784571628459120873 xy final -0.0071479751412520551798 xz final -0.29503093562709836739 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5042079101938785612 8.5042079101938785612 y final -7.5292853763763929464 7.5292853763763929464 z final -6.0784571628459120873 6.0784571628459120873 xy final -0.0071479751412520551798 xz final -0.29503093562709836739 yz final -0.0056445946628006990475 remap Changing box ... triclinic box = (-8.5042079 -7.5274063 -6.0769402) to (8.5042079 7.5274063 6.0769402) with tilt (-0.0071461913 -0.29495731 -0.005643186) triclinic box = (-8.5042079 -7.5292854 -6.0769402) to (8.5042079 7.5292854 6.0769402) with tilt (-0.0071461913 -0.29495731 -0.005643186) triclinic box = (-8.5042079 -7.5292854 -6.0784572) to (8.5042079 7.5292854 6.0784572) with tilt (-0.0071461913 -0.29495731 -0.005643186) triclinic box = (-8.5042079 -7.5292854 -6.0784572) to (8.5042079 7.5292854 6.0784572) with tilt (-0.0071479751 -0.29495731 -0.005643186) triclinic box = (-8.5042079 -7.5292854 -6.0784572) to (8.5042079 7.5292854 6.0784572) with tilt (-0.0071479751 -0.29503094 -0.005643186) triclinic box = (-8.5042079 -7.5292854 -6.0784572) to (8.5042079 7.5292854 6.0784572) with tilt (-0.0071479751 -0.29503094 -0.0056445947) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29131335 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021240938 estimated relative force accuracy = 6.3966454e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.037364395 -3.8177579 -19189.02 -23573.593 -23906.035 321.39788 2301.3069 298.50938 -88.03959 -18938.09 -23265.328 -23593.422 317.19504 2271.2133 294.60585 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 434.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86904 ave 86904 max 86904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86904 Ave neighs/atom = 402.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5063302480801272765 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5063302480801272765 8.5063302480801272765 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5063302480801272765 8.5063302480801272765 y final -7.5311644094126739546 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5063302480801272765 8.5063302480801272765 y final -7.5311644094126739546 7.5311644094126739546 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5063302480801272765 8.5063302480801272765 y final -7.5311644094126739546 7.5311644094126739546 z final -6.0799741224573038423 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5063302480801272765 8.5063302480801272765 y final -7.5311644094126739546 7.5311644094126739546 z final -6.0799741224573038423 6.0799741224573038423 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5063302480801272765 8.5063302480801272765 y final -7.5311644094126739546 7.5311644094126739546 z final -6.0799741224573038423 6.0799741224573038423 xy final -0.0071497590132613532757 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5063302480801272765 8.5063302480801272765 y final -7.5311644094126739546 7.5311644094126739546 z final -6.0799741224573038423 6.0799741224573038423 xy final -0.0071497590132613532757 xz final -0.29510456451045924409 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5063302480801272765 8.5063302480801272765 y final -7.5311644094126739546 7.5311644094126739546 z final -6.0799741224573038423 6.0799741224573038423 xy final -0.0071497590132613532757 xz final -0.29510456451045924409 yz final -0.0056460033462703276483 remap Changing box ... triclinic box = (-8.5063302 -7.5292854 -6.0784572) to (8.5063302 7.5292854 6.0784572) with tilt (-0.0071479751 -0.29503094 -0.0056445947) triclinic box = (-8.5063302 -7.5311644 -6.0784572) to (8.5063302 7.5311644 6.0784572) with tilt (-0.0071479751 -0.29503094 -0.0056445947) triclinic box = (-8.5063302 -7.5311644 -6.0799741) to (8.5063302 7.5311644 6.0799741) with tilt (-0.0071479751 -0.29503094 -0.0056445947) triclinic box = (-8.5063302 -7.5311644 -6.0799741) to (8.5063302 7.5311644 6.0799741) with tilt (-0.007149759 -0.29503094 -0.0056445947) triclinic box = (-8.5063302 -7.5311644 -6.0799741) to (8.5063302 7.5311644 6.0799741) with tilt (-0.007149759 -0.29510456 -0.0056445947) triclinic box = (-8.5063302 -7.5311644 -6.0799741) to (8.5063302 7.5311644 6.0799741) with tilt (-0.007149759 -0.29510456 -0.0056460033) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29130097 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021255451 estimated relative force accuracy = 6.4010158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.042696909 -3.8176041 -19904.841 -24288.251 -24622.126 321.50838 2300.5404 298.6635 -88.036042 -19644.551 -23970.64 -24300.149 317.3041 2270.4568 294.75795 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86904 ave 86904 max 86904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86904 Ave neighs/atom = 402.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5084525859663742153 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5084525859663742153 8.5084525859663742153 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5084525859663742153 8.5084525859663742153 y final -7.5330434424489558509 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5084525859663742153 8.5084525859663742153 y final -7.5330434424489558509 7.5330434424489558509 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5084525859663742153 8.5084525859663742153 y final -7.5330434424489558509 7.5330434424489558509 z final -6.0814910820686955972 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5084525859663742153 8.5084525859663742153 y final -7.5330434424489558509 7.5330434424489558509 z final -6.0814910820686955972 6.0814910820686955972 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5084525859663742153 8.5084525859663742153 y final -7.5330434424489558509 7.5330434424489558509 z final -6.0814910820686955972 6.0814910820686955972 xy final -0.0071515428852706505042 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5084525859663742153 8.5084525859663742153 y final -7.5330434424489558509 7.5330434424489558509 z final -6.0814910820686955972 6.0814910820686955972 xy final -0.0071515428852706505042 xz final -0.29517819339382017629 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5084525859663742153 8.5084525859663742153 y final -7.5330434424489558509 7.5330434424489558509 z final -6.0814910820686955972 6.0814910820686955972 xy final -0.0071515428852706505042 xz final -0.29517819339382017629 yz final -0.0056474120297399571164 remap Changing box ... triclinic box = (-8.5084526 -7.5311644 -6.0799741) to (8.5084526 7.5311644 6.0799741) with tilt (-0.007149759 -0.29510456 -0.0056460033) triclinic box = (-8.5084526 -7.5330434 -6.0799741) to (8.5084526 7.5330434 6.0799741) with tilt (-0.007149759 -0.29510456 -0.0056460033) triclinic box = (-8.5084526 -7.5330434 -6.0814911) to (8.5084526 7.5330434 6.0814911) with tilt (-0.007149759 -0.29510456 -0.0056460033) triclinic box = (-8.5084526 -7.5330434 -6.0814911) to (8.5084526 7.5330434 6.0814911) with tilt (-0.0071515429 -0.29510456 -0.0056460033) triclinic box = (-8.5084526 -7.5330434 -6.0814911) to (8.5084526 7.5330434 6.0814911) with tilt (-0.0071515429 -0.29517819 -0.0056460033) triclinic box = (-8.5084526 -7.5330434 -6.0814911) to (8.5084526 7.5330434 6.0814911) with tilt (-0.0071515429 -0.29517819 -0.005647412) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29128858 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021269972 estimated relative force accuracy = 6.4053888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.048029718 -3.8174472 -20620.16 -25002.672 -25338.147 321.60842 2300.1289 298.77593 -88.032424 -20350.516 -24675.719 -25006.807 317.40283 2270.0507 294.86892 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86904 ave 86904 max 86904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86904 Ave neighs/atom = 402.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5105749238526211542 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5105749238526211542 8.5105749238526211542 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5105749238526211542 8.5105749238526211542 y final -7.5349224754852350827 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5105749238526211542 8.5105749238526211542 y final -7.5349224754852350827 7.5349224754852350827 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5105749238526211542 8.5105749238526211542 y final -7.5349224754852350827 7.5349224754852350827 z final -6.083008041680086464 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5105749238526211542 8.5105749238526211542 y final -7.5349224754852350827 7.5349224754852350827 z final -6.083008041680086464 6.083008041680086464 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5105749238526211542 8.5105749238526211542 y final -7.5349224754852350827 7.5349224754852350827 z final -6.083008041680086464 6.083008041680086464 xy final -0.007153326757279945998 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5105749238526211542 8.5105749238526211542 y final -7.5349224754852350827 7.5349224754852350827 z final -6.083008041680086464 6.083008041680086464 xy final -0.007153326757279945998 xz final -0.29525182227718105299 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5105749238526211542 8.5105749238526211542 y final -7.5349224754852350827 7.5349224754852350827 z final -6.083008041680086464 6.083008041680086464 xy final -0.007153326757279945998 xz final -0.29525182227718105299 yz final -0.0056488207132095839824 remap Changing box ... triclinic box = (-8.5105749 -7.5330434 -6.0814911) to (8.5105749 7.5330434 6.0814911) with tilt (-0.0071515429 -0.29517819 -0.005647412) triclinic box = (-8.5105749 -7.5349225 -6.0814911) to (8.5105749 7.5349225 6.0814911) with tilt (-0.0071515429 -0.29517819 -0.005647412) triclinic box = (-8.5105749 -7.5349225 -6.083008) to (8.5105749 7.5349225 6.083008) with tilt (-0.0071515429 -0.29517819 -0.005647412) triclinic box = (-8.5105749 -7.5349225 -6.083008) to (8.5105749 7.5349225 6.083008) with tilt (-0.0071533268 -0.29517819 -0.005647412) triclinic box = (-8.5105749 -7.5349225 -6.083008) to (8.5105749 7.5349225 6.083008) with tilt (-0.0071533268 -0.29525182 -0.005647412) triclinic box = (-8.5105749 -7.5349225 -6.083008) to (8.5105749 7.5349225 6.083008) with tilt (-0.0071533268 -0.29525182 -0.0056488207) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2912762 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021284501 estimated relative force accuracy = 6.4097644e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.053363016 -3.8172825 -21334.433 -25715.738 -26052.528 321.67846 2299.3688 298.59486 -88.028626 -21055.448 -25379.46 -25711.846 317.47196 2269.3006 294.69021 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86886 ave 86886 max 86886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86886 Ave neighs/atom = 402.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5126972617388698694 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5126972617388698694 8.5126972617388698694 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5126972617388698694 8.5126972617388698694 y final -7.5368015085215160909 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5126972617388698694 8.5126972617388698694 y final -7.5368015085215160909 7.5368015085215160909 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5126972617388698694 8.5126972617388698694 y final -7.5368015085215160909 7.5368015085215160909 z final -6.0845250012914791071 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5126972617388698694 8.5126972617388698694 y final -7.5368015085215160909 7.5368015085215160909 z final -6.0845250012914791071 6.0845250012914791071 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5126972617388698694 8.5126972617388698694 y final -7.5368015085215160909 7.5368015085215160909 z final -6.0845250012914791071 6.0845250012914791071 xy final -0.0071551106292892432265 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5126972617388698694 8.5126972617388698694 y final -7.5368015085215160909 7.5368015085215160909 z final -6.0845250012914791071 6.0845250012914791071 xy final -0.0071551106292892432265 xz final -0.29532545116054192968 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5126972617388698694 8.5126972617388698694 y final -7.5368015085215160909 7.5368015085215160909 z final -6.0845250012914791071 6.0845250012914791071 xy final -0.0071551106292892432265 xz final -0.29532545116054192968 yz final -0.0056502293966792134505 remap Changing box ... triclinic box = (-8.5126973 -7.5349225 -6.083008) to (8.5126973 7.5349225 6.083008) with tilt (-0.0071533268 -0.29525182 -0.0056488207) triclinic box = (-8.5126973 -7.5368015 -6.083008) to (8.5126973 7.5368015 6.083008) with tilt (-0.0071533268 -0.29525182 -0.0056488207) triclinic box = (-8.5126973 -7.5368015 -6.084525) to (8.5126973 7.5368015 6.084525) with tilt (-0.0071533268 -0.29525182 -0.0056488207) triclinic box = (-8.5126973 -7.5368015 -6.084525) to (8.5126973 7.5368015 6.084525) with tilt (-0.0071551106 -0.29525182 -0.0056488207) triclinic box = (-8.5126973 -7.5368015 -6.084525) to (8.5126973 7.5368015 6.084525) with tilt (-0.0071551106 -0.29532545 -0.0056488207) triclinic box = (-8.5126973 -7.5368015 -6.084525) to (8.5126973 7.5368015 6.084525) with tilt (-0.0071551106 -0.29532545 -0.0056502294) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29126382 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021299039 estimated relative force accuracy = 6.4141424e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.058695178 -3.8171127 -22047.226 -26428.464 -26766.466 321.60982 2298.4508 298.90895 -88.024711 -21758.921 -26082.866 -26416.448 317.40422 2268.3946 295.0002 Loop time of 5.71e-07 on 1 procs for 0 steps with 216 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86886 ave 86886 max 86886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86886 Ave neighs/atom = 402.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5148195996251168083 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5148195996251168083 8.5148195996251168083 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5148195996251168083 8.5148195996251168083 y final -7.5386805415577962108 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5148195996251168083 8.5148195996251168083 y final -7.5386805415577962108 7.5386805415577962108 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5148195996251168083 8.5148195996251168083 y final -7.5386805415577962108 7.5386805415577962108 z final -6.0860419609028690857 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5148195996251168083 8.5148195996251168083 y final -7.5386805415577962108 7.5386805415577962108 z final -6.0860419609028690857 6.0860419609028690857 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5148195996251168083 8.5148195996251168083 y final -7.5386805415577962108 7.5386805415577962108 z final -6.0860419609028690857 6.0860419609028690857 xy final -0.0071568945012985387202 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5148195996251168083 8.5148195996251168083 y final -7.5386805415577962108 7.5386805415577962108 z final -6.0860419609028690857 6.0860419609028690857 xy final -0.0071568945012985387202 xz final -0.29539908004390280638 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5148195996251168083 8.5148195996251168083 y final -7.5386805415577962108 7.5386805415577962108 z final -6.0860419609028690857 6.0860419609028690857 xy final -0.0071568945012985387202 xz final -0.29539908004390280638 yz final -0.0056516380801488403166 remap Changing box ... triclinic box = (-8.5148196 -7.5368015 -6.084525) to (8.5148196 7.5368015 6.084525) with tilt (-0.0071551106 -0.29532545 -0.0056502294) triclinic box = (-8.5148196 -7.5386805 -6.084525) to (8.5148196 7.5386805 6.084525) with tilt (-0.0071551106 -0.29532545 -0.0056502294) triclinic box = (-8.5148196 -7.5386805 -6.086042) to (8.5148196 7.5386805 6.086042) with tilt (-0.0071551106 -0.29532545 -0.0056502294) triclinic box = (-8.5148196 -7.5386805 -6.086042) to (8.5148196 7.5386805 6.086042) with tilt (-0.0071568945 -0.29532545 -0.0056502294) triclinic box = (-8.5148196 -7.5386805 -6.086042) to (8.5148196 7.5386805 6.086042) with tilt (-0.0071568945 -0.29539908 -0.0056502294) triclinic box = (-8.5148196 -7.5386805 -6.086042) to (8.5148196 7.5386805 6.086042) with tilt (-0.0071568945 -0.29539908 -0.0056516381) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29125144 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021313586 estimated relative force accuracy = 6.4185231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.064028677 -3.8169403 -22760.389 -27140.587 -27480.398 321.79227 2298.0413 299.04522 -88.020735 -22462.758 -26785.676 -27121.044 317.58427 2267.9904 295.13468 Loop time of 5.82e-07 on 1 procs for 0 steps with 216 atoms 343.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86868 ave 86868 max 86868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86868 Ave neighs/atom = 402.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5169419375113637471 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5169419375113637471 8.5169419375113637471 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5169419375113637471 8.5169419375113637471 y final -7.540559574594077219 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5169419375113637471 8.5169419375113637471 y final -7.540559574594077219 7.540559574594077219 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5169419375113637471 8.5169419375113637471 y final -7.540559574594077219 7.540559574594077219 z final -6.0875589205142617288 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5169419375113637471 8.5169419375113637471 y final -7.540559574594077219 7.540559574594077219 z final -6.0875589205142617288 6.0875589205142617288 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5169419375113637471 8.5169419375113637471 y final -7.540559574594077219 7.540559574594077219 z final -6.0875589205142617288 6.0875589205142617288 xy final -0.0071586783733078368161 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5169419375113637471 8.5169419375113637471 y final -7.540559574594077219 7.540559574594077219 z final -6.0875589205142617288 6.0875589205142617288 xy final -0.0071586783733078368161 xz final -0.29547270892726373859 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5169419375113637471 8.5169419375113637471 y final -7.540559574594077219 7.540559574594077219 z final -6.0875589205142617288 6.0875589205142617288 xy final -0.0071586783733078368161 xz final -0.29547270892726373859 yz final -0.0056530467636184697847 remap Changing box ... triclinic box = (-8.5169419 -7.5386805 -6.086042) to (8.5169419 7.5386805 6.086042) with tilt (-0.0071568945 -0.29539908 -0.0056516381) triclinic box = (-8.5169419 -7.5405596 -6.086042) to (8.5169419 7.5405596 6.086042) with tilt (-0.0071568945 -0.29539908 -0.0056516381) triclinic box = (-8.5169419 -7.5405596 -6.0875589) to (8.5169419 7.5405596 6.0875589) with tilt (-0.0071568945 -0.29539908 -0.0056516381) triclinic box = (-8.5169419 -7.5405596 -6.0875589) to (8.5169419 7.5405596 6.0875589) with tilt (-0.0071586784 -0.29539908 -0.0056516381) triclinic box = (-8.5169419 -7.5405596 -6.0875589) to (8.5169419 7.5405596 6.0875589) with tilt (-0.0071586784 -0.29547271 -0.0056516381) triclinic box = (-8.5169419 -7.5405596 -6.0875589) to (8.5169419 7.5405596 6.0875589) with tilt (-0.0071586784 -0.29547271 -0.0056530468) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29123906 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021328141 estimated relative force accuracy = 6.4229063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.069362275 -3.8167617 -23472.84 -27852.069 -28192.534 322.00704 2297.5878 299.18082 -88.016617 -23165.891 -27487.855 -27823.867 317.79624 2267.5428 295.26851 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86868 ave 86868 max 86868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86868 Ave neighs/atom = 402.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5190642753976124624 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5190642753976124624 8.5190642753976124624 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5190642753976124624 8.5190642753976124624 y final -7.5424386076303582271 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5190642753976124624 8.5190642753976124624 y final -7.5424386076303582271 7.5424386076303582271 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5190642753976124624 8.5190642753976124624 y final -7.5424386076303582271 7.5424386076303582271 z final -6.0890758801256534838 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5190642753976124624 8.5190642753976124624 y final -7.5424386076303582271 7.5424386076303582271 z final -6.0890758801256534838 6.0890758801256534838 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5190642753976124624 8.5190642753976124624 y final -7.5424386076303582271 7.5424386076303582271 z final -6.0890758801256534838 6.0890758801256534838 xy final -0.0071604622453171340446 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5190642753976124624 8.5190642753976124624 y final -7.5424386076303582271 7.5424386076303582271 z final -6.0890758801256534838 6.0890758801256534838 xy final -0.0071604622453171340446 xz final -0.29554633781062461528 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5190642753976124624 8.5190642753976124624 y final -7.5424386076303582271 7.5424386076303582271 z final -6.0890758801256534838 6.0890758801256534838 xy final -0.0071604622453171340446 xz final -0.29554633781062461528 yz final -0.0056544554470880983854 remap Changing box ... triclinic box = (-8.5190643 -7.5405596 -6.0875589) to (8.5190643 7.5405596 6.0875589) with tilt (-0.0071586784 -0.29547271 -0.0056530468) triclinic box = (-8.5190643 -7.5424386 -6.0875589) to (8.5190643 7.5424386 6.0875589) with tilt (-0.0071586784 -0.29547271 -0.0056530468) triclinic box = (-8.5190643 -7.5424386 -6.0890759) to (8.5190643 7.5424386 6.0890759) with tilt (-0.0071586784 -0.29547271 -0.0056530468) triclinic box = (-8.5190643 -7.5424386 -6.0890759) to (8.5190643 7.5424386 6.0890759) with tilt (-0.0071604622 -0.29547271 -0.0056530468) triclinic box = (-8.5190643 -7.5424386 -6.0890759) to (8.5190643 7.5424386 6.0890759) with tilt (-0.0071604622 -0.29554634 -0.0056530468) triclinic box = (-8.5190643 -7.5424386 -6.0890759) to (8.5190643 7.5424386 6.0890759) with tilt (-0.0071604622 -0.29554634 -0.0056544554) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29122668 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021342704 estimated relative force accuracy = 6.427292e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.074699444 -3.8165779 -24183.394 -28562.942 -28904.688 322.03943 2297.3471 299.15484 -88.012379 -23867.154 -28189.432 -28526.71 317.82821 2267.3053 295.24288 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86868 ave 86868 max 86868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86868 Ave neighs/atom = 402.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5211866132838594012 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5211866132838594012 8.5211866132838594012 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5211866132838594012 8.5211866132838594012 y final -7.5443176406666383471 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5211866132838594012 8.5211866132838594012 y final -7.5443176406666383471 7.5443176406666383471 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5211866132838594012 8.5211866132838594012 y final -7.5443176406666383471 7.5443176406666383471 z final -6.0905928397370443506 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5211866132838594012 8.5211866132838594012 y final -7.5443176406666383471 7.5443176406666383471 z final -6.0905928397370443506 6.0905928397370443506 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5211866132838594012 8.5211866132838594012 y final -7.5443176406666383471 7.5443176406666383471 z final -6.0905928397370443506 6.0905928397370443506 xy final -0.0071622461173264295384 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5211866132838594012 8.5211866132838594012 y final -7.5443176406666383471 7.5443176406666383471 z final -6.0905928397370443506 6.0905928397370443506 xy final -0.0071622461173264295384 xz final -0.29561996669398549198 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5211866132838594012 8.5211866132838594012 y final -7.5443176406666383471 7.5443176406666383471 z final -6.0905928397370443506 6.0905928397370443506 xy final -0.0071622461173264295384 xz final -0.29561996669398549198 yz final -0.0056558641305577261188 remap Changing box ... triclinic box = (-8.5211866 -7.5424386 -6.0890759) to (8.5211866 7.5424386 6.0890759) with tilt (-0.0071604622 -0.29554634 -0.0056544554) triclinic box = (-8.5211866 -7.5443176 -6.0890759) to (8.5211866 7.5443176 6.0890759) with tilt (-0.0071604622 -0.29554634 -0.0056544554) triclinic box = (-8.5211866 -7.5443176 -6.0905928) to (8.5211866 7.5443176 6.0905928) with tilt (-0.0071604622 -0.29554634 -0.0056544554) triclinic box = (-8.5211866 -7.5443176 -6.0905928) to (8.5211866 7.5443176 6.0905928) with tilt (-0.0071622461 -0.29554634 -0.0056544554) triclinic box = (-8.5211866 -7.5443176 -6.0905928) to (8.5211866 7.5443176 6.0905928) with tilt (-0.0071622461 -0.29561997 -0.0056544554) triclinic box = (-8.5211866 -7.5443176 -6.0905928) to (8.5211866 7.5443176 6.0905928) with tilt (-0.0071622461 -0.29561997 -0.0056558641) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29121431 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021357276 estimated relative force accuracy = 6.4316803e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.080033771 -3.8163915 -24894.644 -29273.148 -29616.599 322.15821 2296.9298 299.2522 -88.00808 -24569.103 -28890.351 -29229.311 317.94544 2266.8935 295.33895 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5082 ave 5082 max 5082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86832 ave 86832 max 86832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86832 Ave neighs/atom = 402 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5233089511701063401 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5233089511701063401 8.5233089511701063401 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5233089511701063401 8.5233089511701063401 y final -7.5461966737029193553 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5233089511701063401 8.5233089511701063401 y final -7.5461966737029193553 7.5461966737029193553 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5233089511701063401 8.5233089511701063401 y final -7.5461966737029193553 7.5461966737029193553 z final -6.0921097993484361055 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5233089511701063401 8.5233089511701063401 y final -7.5461966737029193553 7.5461966737029193553 z final -6.0921097993484361055 6.0921097993484361055 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5233089511701063401 8.5233089511701063401 y final -7.5461966737029193553 7.5461966737029193553 z final -6.0921097993484361055 6.0921097993484361055 xy final -0.0071640299893357267669 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5233089511701063401 8.5233089511701063401 y final -7.5461966737029193553 7.5461966737029193553 z final -6.0921097993484361055 6.0921097993484361055 xy final -0.0071640299893357267669 xz final -0.29569359557734642419 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5233089511701063401 8.5233089511701063401 y final -7.5461966737029193553 7.5461966737029193553 z final -6.0921097993484361055 6.0921097993484361055 xy final -0.0071640299893357267669 xz final -0.29569359557734642419 yz final -0.0056572728140273547195 remap Changing box ... triclinic box = (-8.523309 -7.5443176 -6.0905928) to (8.523309 7.5443176 6.0905928) with tilt (-0.0071622461 -0.29561997 -0.0056558641) triclinic box = (-8.523309 -7.5461967 -6.0905928) to (8.523309 7.5461967 6.0905928) with tilt (-0.0071622461 -0.29561997 -0.0056558641) triclinic box = (-8.523309 -7.5461967 -6.0921098) to (8.523309 7.5461967 6.0921098) with tilt (-0.0071622461 -0.29561997 -0.0056558641) triclinic box = (-8.523309 -7.5461967 -6.0921098) to (8.523309 7.5461967 6.0921098) with tilt (-0.00716403 -0.29561997 -0.0056558641) triclinic box = (-8.523309 -7.5461967 -6.0921098) to (8.523309 7.5461967 6.0921098) with tilt (-0.00716403 -0.2956936 -0.0056558641) triclinic box = (-8.523309 -7.5461967 -6.0921098) to (8.523309 7.5461967 6.0921098) with tilt (-0.00716403 -0.2956936 -0.0056572728) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29120193 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021371856 estimated relative force accuracy = 6.4360711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.085368417 -3.8161989 -25604.758 -29982.646 -30327.101 322.17113 2297.0122 299.30364 -88.003637 -25269.931 -29590.571 -29930.522 317.95819 2266.9748 295.38973 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5082 ave 5082 max 5082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86802 ave 86802 max 86802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86802 Ave neighs/atom = 401.86111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5254312890563550553 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5254312890563550553 8.5254312890563550553 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5254312890563550553 8.5254312890563550553 y final -7.5480757067392003634 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5254312890563550553 8.5254312890563550553 y final -7.5480757067392003634 7.5480757067392003634 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5254312890563550553 8.5254312890563550553 y final -7.5480757067392003634 7.5480757067392003634 z final -6.0936267589598287486 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5254312890563550553 8.5254312890563550553 y final -7.5480757067392003634 7.5480757067392003634 z final -6.0936267589598287486 6.0936267589598287486 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5254312890563550553 8.5254312890563550553 y final -7.5480757067392003634 7.5480757067392003634 z final -6.0936267589598287486 6.0936267589598287486 xy final -0.0071658138613450239954 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5254312890563550553 8.5254312890563550553 y final -7.5480757067392003634 7.5480757067392003634 z final -6.0936267589598287486 6.0936267589598287486 xy final -0.0071658138613450239954 xz final -0.29576722446070730088 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5254312890563550553 8.5254312890563550553 y final -7.5480757067392003634 7.5480757067392003634 z final -6.0936267589598287486 6.0936267589598287486 xy final -0.0071658138613450239954 xz final -0.29576722446070730088 yz final -0.0056586814974969833203 remap Changing box ... triclinic box = (-8.5254313 -7.5461967 -6.0921098) to (8.5254313 7.5461967 6.0921098) with tilt (-0.00716403 -0.2956936 -0.0056572728) triclinic box = (-8.5254313 -7.5480757 -6.0921098) to (8.5254313 7.5480757 6.0921098) with tilt (-0.00716403 -0.2956936 -0.0056572728) triclinic box = (-8.5254313 -7.5480757 -6.0936268) to (8.5254313 7.5480757 6.0936268) with tilt (-0.00716403 -0.2956936 -0.0056572728) triclinic box = (-8.5254313 -7.5480757 -6.0936268) to (8.5254313 7.5480757 6.0936268) with tilt (-0.0071658139 -0.2956936 -0.0056572728) triclinic box = (-8.5254313 -7.5480757 -6.0936268) to (8.5254313 7.5480757 6.0936268) with tilt (-0.0071658139 -0.29576722 -0.0056572728) triclinic box = (-8.5254313 -7.5480757 -6.0936268) to (8.5254313 7.5480757 6.0936268) with tilt (-0.0071658139 -0.29576722 -0.0056586815) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29118955 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021386445 estimated relative force accuracy = 6.4404645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.090703669 -3.8160003 -26313.875 -30690.758 -31037.259 322.24138 2296.7189 299.43278 -87.999057 -25969.775 -30289.423 -30631.393 318.02751 2266.6853 295.51718 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5082 ave 5082 max 5082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86760 ave 86760 max 86760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86760 Ave neighs/atom = 401.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5275536269426019942 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5275536269426019942 8.5275536269426019942 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5275536269426019942 8.5275536269426019942 y final -7.5499547397754795952 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5275536269426019942 8.5275536269426019942 y final -7.5499547397754795952 7.5499547397754795952 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5275536269426019942 8.5275536269426019942 y final -7.5499547397754795952 7.5499547397754795952 z final -6.0951437185712187272 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5275536269426019942 8.5275536269426019942 y final -7.5499547397754795952 7.5499547397754795952 z final -6.0951437185712187272 6.0951437185712187272 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5275536269426019942 8.5275536269426019942 y final -7.5499547397754795952 7.5499547397754795952 z final -6.0951437185712187272 6.0951437185712187272 xy final -0.0071675977333543203565 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5275536269426019942 8.5275536269426019942 y final -7.5499547397754795952 7.5499547397754795952 z final -6.0951437185712187272 6.0951437185712187272 xy final -0.0071675977333543203565 xz final -0.29584085334406817758 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5275536269426019942 8.5275536269426019942 y final -7.5499547397754795952 7.5499547397754795952 z final -6.0951437185712187272 6.0951437185712187272 xy final -0.0071675977333543203565 xz final -0.29584085334406817758 yz final -0.0056600901809666110537 remap Changing box ... triclinic box = (-8.5275536 -7.5480757 -6.0936268) to (8.5275536 7.5480757 6.0936268) with tilt (-0.0071658139 -0.29576722 -0.0056586815) triclinic box = (-8.5275536 -7.5499547 -6.0936268) to (8.5275536 7.5499547 6.0936268) with tilt (-0.0071658139 -0.29576722 -0.0056586815) triclinic box = (-8.5275536 -7.5499547 -6.0951437) to (8.5275536 7.5499547 6.0951437) with tilt (-0.0071658139 -0.29576722 -0.0056586815) triclinic box = (-8.5275536 -7.5499547 -6.0951437) to (8.5275536 7.5499547 6.0951437) with tilt (-0.0071675977 -0.29576722 -0.0056586815) triclinic box = (-8.5275536 -7.5499547 -6.0951437) to (8.5275536 7.5499547 6.0951437) with tilt (-0.0071675977 -0.29584085 -0.0056586815) triclinic box = (-8.5275536 -7.5499547 -6.0951437) to (8.5275536 7.5499547 6.0951437) with tilt (-0.0071675977 -0.29584085 -0.0056600902) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29117718 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021401043 estimated relative force accuracy = 6.4448604e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.0960392 -3.8157954 -27022.174 -31397.319 -31746.587 322.45221 2296.3075 299.58229 -87.994333 -26668.812 -30986.745 -31331.445 318.23559 2266.2793 295.66474 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5082 ave 5082 max 5082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86670 ave 86670 max 86670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86670 Ave neighs/atom = 401.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5296759648288507094 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5296759648288507094 8.5296759648288507094 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5296759648288507094 8.5296759648288507094 y final -7.5518337728117614915 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5296759648288507094 8.5296759648288507094 y final -7.5518337728117614915 7.5518337728117614915 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5296759648288507094 8.5296759648288507094 y final -7.5518337728117614915 7.5518337728117614915 z final -6.0966606781826113703 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5296759648288507094 8.5296759648288507094 y final -7.5518337728117614915 7.5518337728117614915 z final -6.0966606781826113703 6.0966606781826113703 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5296759648288507094 8.5296759648288507094 y final -7.5518337728117614915 7.5518337728117614915 z final -6.0966606781826113703 6.0966606781826113703 xy final -0.007169381605363617585 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5296759648288507094 8.5296759648288507094 y final -7.5518337728117614915 7.5518337728117614915 z final -6.0966606781826113703 6.0966606781826113703 xy final -0.007169381605363617585 xz final -0.29591448222742910978 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5296759648288507094 8.5296759648288507094 y final -7.5518337728117614915 7.5518337728117614915 z final -6.0966606781826113703 6.0966606781826113703 xy final -0.007169381605363617585 xz final -0.29591448222742910978 yz final -0.0056614988644362396544 remap Changing box ... triclinic box = (-8.529676 -7.5499547 -6.0951437) to (8.529676 7.5499547 6.0951437) with tilt (-0.0071675977 -0.29584085 -0.0056600902) triclinic box = (-8.529676 -7.5518338 -6.0951437) to (8.529676 7.5518338 6.0951437) with tilt (-0.0071675977 -0.29584085 -0.0056600902) triclinic box = (-8.529676 -7.5518338 -6.0966607) to (8.529676 7.5518338 6.0966607) with tilt (-0.0071675977 -0.29584085 -0.0056600902) triclinic box = (-8.529676 -7.5518338 -6.0966607) to (8.529676 7.5518338 6.0966607) with tilt (-0.0071693816 -0.29584085 -0.0056600902) triclinic box = (-8.529676 -7.5518338 -6.0966607) to (8.529676 7.5518338 6.0966607) with tilt (-0.0071693816 -0.29591448 -0.0056600902) triclinic box = (-8.529676 -7.5518338 -6.0966607) to (8.529676 7.5518338 6.0966607) with tilt (-0.0071693816 -0.29591448 -0.0056614989) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911648 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021415648 estimated relative force accuracy = 6.4492589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.1013744 -3.8155884 -27730.194 -32104.8 -32455.302 322.47772 2296.2746 299.68713 -87.989558 -27367.574 -31684.974 -32030.893 318.26076 2266.2469 295.7682 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5082 ave 5082 max 5082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86616 ave 86616 max 86616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86616 Ave neighs/atom = 401 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5317983027150958719 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5317983027150958719 8.5317983027150958719 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5317983027150958719 8.5317983027150958719 y final -7.5537128058480407233 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5317983027150958719 8.5317983027150958719 y final -7.5537128058480407233 7.5537128058480407233 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5317983027150958719 8.5317983027150958719 y final -7.5537128058480407233 7.5537128058480407233 z final -6.0981776377940013489 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5317983027150958719 8.5317983027150958719 y final -7.5537128058480407233 7.5537128058480407233 z final -6.0981776377940013489 6.0981776377940013489 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5317983027150958719 8.5317983027150958719 y final -7.5537128058480407233 7.5537128058480407233 z final -6.0981776377940013489 6.0981776377940013489 xy final -0.0071711654773729130788 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5317983027150958719 8.5317983027150958719 y final -7.5537128058480407233 7.5537128058480407233 z final -6.0981776377940013489 6.0981776377940013489 xy final -0.0071711654773729130788 xz final -0.29598811111078993097 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5317983027150958719 8.5317983027150958719 y final -7.5537128058480407233 7.5537128058480407233 z final -6.0981776377940013489 6.0981776377940013489 xy final -0.0071711654773729130788 xz final -0.29598811111078993097 yz final -0.0056629075479058673878 remap Changing box ... triclinic box = (-8.5317983 -7.5518338 -6.0966607) to (8.5317983 7.5518338 6.0966607) with tilt (-0.0071693816 -0.29591448 -0.0056614989) triclinic box = (-8.5317983 -7.5537128 -6.0966607) to (8.5317983 7.5537128 6.0966607) with tilt (-0.0071693816 -0.29591448 -0.0056614989) triclinic box = (-8.5317983 -7.5537128 -6.0981776) to (8.5317983 7.5537128 6.0981776) with tilt (-0.0071693816 -0.29591448 -0.0056614989) triclinic box = (-8.5317983 -7.5537128 -6.0981776) to (8.5317983 7.5537128 6.0981776) with tilt (-0.0071711655 -0.29591448 -0.0056614989) triclinic box = (-8.5317983 -7.5537128 -6.0981776) to (8.5317983 7.5537128 6.0981776) with tilt (-0.0071711655 -0.29598811 -0.0056614989) triclinic box = (-8.5317983 -7.5537128 -6.0981776) to (8.5317983 7.5537128 6.0981776) with tilt (-0.0071711655 -0.29598811 -0.0056629075) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29115243 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021430263 estimated relative force accuracy = 6.4536599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.10671047 -3.8153755 -28436.767 -32811.5 -33163.657 322.32641 2295.9042 299.74462 -87.98465 -28064.907 -32382.433 -32729.985 318.11144 2265.8812 295.82494 Loop time of 4.7e-07 on 1 procs for 0 steps with 216 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5082 ave 5082 max 5082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86598 ave 86598 max 86598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86598 Ave neighs/atom = 400.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 2598.3441000906609588 found at scale 0.99499999999999999556 at step number -20 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 8.4469047872651952247 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 8.4469047872651952247 y final -7.4785514843968172727 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 8.4469047872651952247 y final -7.4785514843968172727 7.4785514843968172727 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 8.4469047872651952247 y final -7.4785514843968172727 7.4785514843968172727 z final -6.037499253338340921 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 8.4469047872651952247 y final -7.4785514843968172727 7.4785514843968172727 z final -6.037499253338340921 6.037499253338340921 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 8.4469047872651952247 y final -7.4785514843968172727 7.4785514843968172727 z final -6.037499253338340921 6.037499253338340921 xy final -0.0070998105970010438881 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 8.4469047872651952247 y final -7.4785514843968172727 7.4785514843968172727 z final -6.037499253338340921 6.037499253338340921 xy final -0.0070998105970010438881 xz final -0.29304295577635425252 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4469047872651952247 8.4469047872651952247 y final -7.4785514843968172727 7.4785514843968172727 z final -6.037499253338340921 6.037499253338340921 xy final -0.0070998105970010438881 xz final -0.29304295577635425252 yz final -0.0056065602091207346336 remap Changing box ... triclinic box = (-8.4469048 -7.5537128 -6.0981776) to (8.4469048 7.5537128 6.0981776) with tilt (-0.0071711655 -0.29598811 -0.0056629075) triclinic box = (-8.4469048 -7.4785515 -6.0981776) to (8.4469048 7.4785515 6.0981776) with tilt (-0.0071711655 -0.29598811 -0.0056629075) triclinic box = (-8.4469048 -7.4785515 -6.0374993) to (8.4469048 7.4785515 6.0374993) with tilt (-0.0071711655 -0.29598811 -0.0056629075) triclinic box = (-8.4469048 -7.4785515 -6.0374993) to (8.4469048 7.4785515 6.0374993) with tilt (-0.0070998106 -0.29598811 -0.0056629075) triclinic box = (-8.4469048 -7.4785515 -6.0374993) to (8.4469048 7.4785515 6.0374993) with tilt (-0.0070998106 -0.29304296 -0.0056629075) triclinic box = (-8.4469048 -7.4785515 -6.0374993) to (8.4469048 7.4785515 6.0374993) with tilt (-0.0070998106 -0.29304296 -0.0056065602) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164799 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020852293 estimated relative force accuracy = 6.2796061e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.37 | 15.37 | 15.37 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0 -3.8200419 404.51622 -4008.0236 -4294.8091 318.59644 2311.2032 295.4877 -88.09226 399.22647 -3955.6117 -4238.6471 314.43024 2280.9802 291.62369 772 0 -3.8201379 -3.3272888 0.27135836 3.5449028 3.5458189 0.81882791 0.3289262 -88.094474 -3.2837787 0.26780988 3.4985471 3.4994512 0.80812032 0.32462492 Loop time of 0.186816 on 1 procs for 23 steps with 216 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.0922598591292 -88.0944742887026 -88.0944742887026 Force two-norm initial, final = 295.89463 0.28111479 Force max component initial, final = 188.61395 0.17573421 Final line search alpha, max atom move = 1.7617662e-05 3.096026e-06 Iterations, force evaluations = 23 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063894 | 0.063894 | 0.063894 | 0.0 | 34.20 Bond | 0.015602 | 0.015602 | 0.015602 | 0.0 | 8.35 Kspace | 0.038249 | 0.038249 | 0.038249 | 0.0 | 20.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066978 | 0.00066978 | 0.00066978 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0597e-05 | 3.0597e-05 | 3.0597e-05 | 0.0 | 0.02 Other | | 0.06837 | | | 36.60 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88992 ave 88992 max 88992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88992 Ave neighs/atom = 412 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166089 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020858447 estimated relative force accuracy = 6.2814593e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 772 0.13151746 -3.8201379 -3.3732118 -0.18963304 3.4614064 3.5461998 0.87707125 0.32897362 -88.094474 -3.3291012 -0.18715326 3.4161425 3.499827 0.86560203 0.32467172 888 0.00075854822 -3.8207279 -7447.3625 -6837.8948 -8493.3667 126.91825 -478.94969 109.67144 -88.108078 -7349.9753 -6748.4775 -8382.3012 125.25857 -472.68659 108.2373 Loop time of 0.393657 on 1 procs for 116 steps with 216 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.0944742707137 -88.1080772433193 -88.1080784259161 Force two-norm initial, final = 39.654435 0.22980261 Force max component initial, final = 3.0328646 0.017492538 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 116 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21374 | 0.21374 | 0.21374 | 0.0 | 54.30 Bond | 0.051188 | 0.051188 | 0.051188 | 0.0 | 13.00 Kspace | 0.12575 | 0.12575 | 0.12575 | 0.0 | 31.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022747 | 0.0022747 | 0.0022747 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006993 | | | 0.18 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5329 ave 5329 max 5329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89082 ave 89082 max 89082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89082 Ave neighs/atom = 412.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 3 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.4529219652407547869 variable xhi_orig string $(xhi) variable xhi_orig string 8.4529219652407547869 variable ylo_orig string $(ylo) variable ylo_orig string -7.4654606068776478978 variable yhi_orig string $(yhi) variable yhi_orig string 7.4654606068776478978 variable zlo_orig string $(zlo) variable zlo_orig string -6.0275299935411892349 variable zhi_orig string $(zhi) variable zhi_orig string 6.0275299935411892349 variable xy_orig string $(xy) variable xy_orig string -0.002830698865843056522 variable xz_orig string $(xz) variable xz_orig string -0.25832679094183130797 variable yz_orig string $(yz) variable yz_orig string -0.0020630976111406557245 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4106573554145516169 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4106573554145516169 8.4106573554145516169 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4106573554145516169 8.4106573554145516169 y final -7.4281333038432597604 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4106573554145516169 8.4106573554145516169 y final -7.4281333038432597604 7.4281333038432597604 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4106573554145516169 8.4106573554145516169 y final -7.4281333038432597604 7.4281333038432597604 z final -5.9973923435734830534 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4106573554145516169 8.4106573554145516169 y final -7.4281333038432597604 7.4281333038432597604 z final -5.9973923435734830534 5.9973923435734830534 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4106573554145516169 8.4106573554145516169 y final -7.4281333038432597604 7.4281333038432597604 z final -5.9973923435734830534 5.9973923435734830534 xy final -0.002816545371513841118 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4106573554145516169 8.4106573554145516169 y final -7.4281333038432597604 7.4281333038432597604 z final -5.9973923435734830534 5.9973923435734830534 xy final -0.002816545371513841118 xz final -0.25703515698712214865 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4106573554145516169 8.4106573554145516169 y final -7.4281333038432597604 7.4281333038432597604 z final -5.9973923435734830534 5.9973923435734830534 xy final -0.002816545371513841118 xz final -0.25703515698712214865 yz final -0.002052782123084952344 remap Changing box ... triclinic box = (-8.4106574 -7.4654606 -6.02753) to (8.4106574 7.4654606 6.02753) with tilt (-0.0028306989 -0.25832679 -0.0020630976) triclinic box = (-8.4106574 -7.4281333 -6.02753) to (8.4106574 7.4281333 6.02753) with tilt (-0.0028306989 -0.25832679 -0.0020630976) triclinic box = (-8.4106574 -7.4281333 -5.9973923) to (8.4106574 7.4281333 5.9973923) with tilt (-0.0028306989 -0.25832679 -0.0020630976) triclinic box = (-8.4106574 -7.4281333 -5.9973923) to (8.4106574 7.4281333 5.9973923) with tilt (-0.0028165454 -0.25832679 -0.0020630976) triclinic box = (-8.4106574 -7.4281333 -5.9973923) to (8.4106574 7.4281333 5.9973923) with tilt (-0.0028165454 -0.25703516 -0.0020630976) triclinic box = (-8.4106574 -7.4281333 -5.9973923) to (8.4106574 7.4281333 5.9973923) with tilt (-0.0028165454 -0.25703516 -0.0020527821) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190786 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020575913 estimated relative force accuracy = 6.196375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.33 | 14.33 | 14.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.10812604 -3.8208007 7378.4849 7968.2878 6330.0026 126.19166 -462.89597 109.21043 -88.109757 7281.9984 7864.0886 6247.2268 124.54149 -456.84281 107.78232 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7131.1046302997701787 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4127705859058607984 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4127705859058607984 8.4127705859058607984 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4127705859058607984 8.4127705859058607984 y final -7.4299996689949789896 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4127705859058607984 8.4127705859058607984 y final -7.4299996689949789896 7.4299996689949789896 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4127705859058607984 8.4127705859058607984 y final -7.4299996689949789896 7.4299996689949789896 z final -5.9988992260718685401 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4127705859058607984 8.4127705859058607984 y final -7.4299996689949789896 7.4299996689949789896 z final -5.9988992260718685401 5.9988992260718685401 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4127705859058607984 8.4127705859058607984 y final -7.4299996689949789896 7.4299996689949789896 z final -5.9988992260718685401 5.9988992260718685401 xy final -0.0028172530462303017364 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4127705859058607984 8.4127705859058607984 y final -7.4299996689949789896 7.4299996689949789896 z final -5.9988992260718685401 5.9988992260718685401 xy final -0.0028172530462303017364 xz final -0.25709973868485758164 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4127705859058607984 8.4127705859058607984 y final -7.4299996689949789896 7.4299996689949789896 z final -5.9988992260718685401 5.9988992260718685401 xy final -0.0028172530462303017364 xz final -0.25709973868485758164 yz final -0.0020532978974877377082 remap Changing box ... triclinic box = (-8.4127706 -7.4281333 -5.9973923) to (8.4127706 7.4281333 5.9973923) with tilt (-0.0028165454 -0.25703516 -0.0020527821) triclinic box = (-8.4127706 -7.4299997 -5.9973923) to (8.4127706 7.4299997 5.9973923) with tilt (-0.0028165454 -0.25703516 -0.0020527821) triclinic box = (-8.4127706 -7.4299997 -5.9988992) to (8.4127706 7.4299997 5.9988992) with tilt (-0.0028165454 -0.25703516 -0.0020527821) triclinic box = (-8.4127706 -7.4299997 -5.9988992) to (8.4127706 7.4299997 5.9988992) with tilt (-0.002817253 -0.25703516 -0.0020527821) triclinic box = (-8.4127706 -7.4299997 -5.9988992) to (8.4127706 7.4299997 5.9988992) with tilt (-0.002817253 -0.25709974 -0.0020527821) triclinic box = (-8.4127706 -7.4299997 -5.9988992) to (8.4127706 7.4299997 5.9988992) with tilt (-0.002817253 -0.25709974 -0.0020532979) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2918955 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002058996 estimated relative force accuracy = 6.2006054e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.33 | 14.33 | 14.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.10274063 -3.8208339 6630.8564 7221.2071 5586.8184 126.23146 -463.48102 109.23938 -88.110523 6544.1465 7126.7773 5513.7611 124.58077 -457.4202 107.81088 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90774 ave 90774 max 90774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90774 Ave neighs/atom = 420.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6394.894952076429945 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4148838163971717563 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4148838163971717563 8.4148838163971717563 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4148838163971717563 8.4148838163971717563 y final -7.4318660341466991071 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4148838163971717563 8.4148838163971717563 y final -7.4318660341466991071 7.4318660341466991071 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4148838163971717563 8.4148838163971717563 y final -7.4318660341466991071 7.4318660341466991071 z final -6.0004061085702540268 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4148838163971717563 8.4148838163971717563 y final -7.4318660341466991071 7.4318660341466991071 z final -6.0004061085702540268 6.0004061085702540268 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4148838163971717563 8.4148838163971717563 y final -7.4318660341466991071 7.4318660341466991071 z final -6.0004061085702540268 6.0004061085702540268 xy final -0.0028179607209467627885 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4148838163971717563 8.4148838163971717563 y final -7.4318660341466991071 7.4318660341466991071 z final -6.0004061085702540268 6.0004061085702540268 xy final -0.0028179607209467627885 xz final -0.25716432038259307014 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4148838163971717563 8.4148838163971717563 y final -7.4318660341466991071 7.4318660341466991071 z final -6.0004061085702540268 6.0004061085702540268 xy final -0.0028179607209467627885 xz final -0.25716432038259307014 yz final -0.0020538136718905230724 remap Changing box ... triclinic box = (-8.4148838 -7.4299997 -5.9988992) to (8.4148838 7.4299997 5.9988992) with tilt (-0.002817253 -0.25709974 -0.0020532979) triclinic box = (-8.4148838 -7.431866 -5.9988992) to (8.4148838 7.431866 5.9988992) with tilt (-0.002817253 -0.25709974 -0.0020532979) triclinic box = (-8.4148838 -7.431866 -6.0004061) to (8.4148838 7.431866 6.0004061) with tilt (-0.002817253 -0.25709974 -0.0020532979) triclinic box = (-8.4148838 -7.431866 -6.0004061) to (8.4148838 7.431866 6.0004061) with tilt (-0.0028179607 -0.25709974 -0.0020532979) triclinic box = (-8.4148838 -7.431866 -6.0004061) to (8.4148838 7.431866 6.0004061) with tilt (-0.0028179607 -0.25716432 -0.0020532979) triclinic box = (-8.4148838 -7.431866 -6.0004061) to (8.4148838 7.431866 6.0004061) with tilt (-0.0028179607 -0.25716432 -0.0020538137) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188315 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020604016 estimated relative force accuracy = 6.2048382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.097360289 -3.820867 5884.3234 6475.5478 4841.3083 125.65765 -463.13032 108.62691 -88.111287 5807.3757 6390.8687 4777.9998 124.01446 -457.07409 107.20643 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90756 ave 90756 max 90756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90756 Ave neighs/atom = 420.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5658.7480565109826784 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4169970468884809378 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4169970468884809378 8.4169970468884809378 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4169970468884809378 8.4169970468884809378 y final -7.4337323992984183363 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4169970468884809378 8.4169970468884809378 y final -7.4337323992984183363 7.4337323992984183363 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4169970468884809378 8.4169970468884809378 y final -7.4337323992984183363 7.4337323992984183363 z final -6.0019129910686395135 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4169970468884809378 8.4169970468884809378 y final -7.4337323992984183363 7.4337323992984183363 z final -6.0019129910686395135 6.0019129910686395135 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4169970468884809378 8.4169970468884809378 y final -7.4337323992984183363 7.4337323992984183363 z final -6.0019129910686395135 6.0019129910686395135 xy final -0.0028186683956632234069 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4169970468884809378 8.4169970468884809378 y final -7.4337323992984183363 7.4337323992984183363 z final -6.0019129910686395135 6.0019129910686395135 xy final -0.0028186683956632234069 xz final -0.25722890208032855863 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4169970468884809378 8.4169970468884809378 y final -7.4337323992984183363 7.4337323992984183363 z final -6.0019129910686395135 6.0019129910686395135 xy final -0.0028186683956632234069 xz final -0.25722890208032855863 yz final -0.0020543294462933080029 remap Changing box ... triclinic box = (-8.416997 -7.431866 -6.0004061) to (8.416997 7.431866 6.0004061) with tilt (-0.0028179607 -0.25716432 -0.0020538137) triclinic box = (-8.416997 -7.4337324 -6.0004061) to (8.416997 7.4337324 6.0004061) with tilt (-0.0028179607 -0.25716432 -0.0020538137) triclinic box = (-8.416997 -7.4337324 -6.001913) to (8.416997 7.4337324 6.001913) with tilt (-0.0028179607 -0.25716432 -0.0020538137) triclinic box = (-8.416997 -7.4337324 -6.001913) to (8.416997 7.4337324 6.001913) with tilt (-0.0028186684 -0.25716432 -0.0020538137) triclinic box = (-8.416997 -7.4337324 -6.001913) to (8.416997 7.4337324 6.001913) with tilt (-0.0028186684 -0.2572289 -0.0020538137) triclinic box = (-8.416997 -7.4337324 -6.001913) to (8.416997 7.4337324 6.001913) with tilt (-0.0028186684 -0.2572289 -0.0020543294) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2918708 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002061808 estimated relative force accuracy = 6.2090735e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.091976044 -3.8208997 5137.4612 5730.3829 4094.7762 126.32205 -463.46485 109.34293 -88.11204 5070.28 5655.4483 4041.2299 124.67017 -457.40424 107.91309 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90738 ave 90738 max 90738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90738 Ave neighs/atom = 420.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4922.3193576468611354 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4191102773797918957 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4191102773797918957 8.4191102773797918957 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4191102773797918957 8.4191102773797918957 y final -7.4355987644501375655 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4191102773797918957 8.4191102773797918957 y final -7.4355987644501375655 7.4355987644501375655 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4191102773797918957 8.4191102773797918957 y final -7.4355987644501375655 7.4355987644501375655 z final -6.003419873567024112 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4191102773797918957 8.4191102773797918957 y final -7.4355987644501375655 7.4355987644501375655 z final -6.003419873567024112 6.003419873567024112 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4191102773797918957 8.4191102773797918957 y final -7.4355987644501375655 7.4355987644501375655 z final -6.003419873567024112 6.003419873567024112 xy final -0.002819376070379684459 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4191102773797918957 8.4191102773797918957 y final -7.4355987644501375655 7.4355987644501375655 z final -6.003419873567024112 6.003419873567024112 xy final -0.002819376070379684459 xz final -0.25729348377806399162 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4191102773797918957 8.4191102773797918957 y final -7.4355987644501375655 7.4355987644501375655 z final -6.003419873567024112 6.003419873567024112 xy final -0.002819376070379684459 xz final -0.25729348377806399162 yz final -0.0020548452206960929334 remap Changing box ... triclinic box = (-8.4191103 -7.4337324 -6.001913) to (8.4191103 7.4337324 6.001913) with tilt (-0.0028186684 -0.2572289 -0.0020543294) triclinic box = (-8.4191103 -7.4355988 -6.001913) to (8.4191103 7.4355988 6.001913) with tilt (-0.0028186684 -0.2572289 -0.0020543294) triclinic box = (-8.4191103 -7.4355988 -6.0034199) to (8.4191103 7.4355988 6.0034199) with tilt (-0.0028186684 -0.2572289 -0.0020543294) triclinic box = (-8.4191103 -7.4355988 -6.0034199) to (8.4191103 7.4355988 6.0034199) with tilt (-0.0028193761 -0.2572289 -0.0020543294) triclinic box = (-8.4191103 -7.4355988 -6.0034199) to (8.4191103 7.4355988 6.0034199) with tilt (-0.0028193761 -0.25729348 -0.0020543294) triclinic box = (-8.4191103 -7.4355988 -6.0034199) to (8.4191103 7.4355988 6.0034199) with tilt (-0.0028193761 -0.25729348 -0.0020548452) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185844 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020632152 estimated relative force accuracy = 6.2133114e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.086590296 -3.8209297 4390.9259 4985.1973 3348.2694 126.34651 -464.22789 109.3537 -88.112733 4333.5069 4920.0072 3304.485 124.69431 -458.15731 107.92371 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4185.9997046244534431 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4212235078711010772 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4212235078711010772 8.4212235078711010772 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4212235078711010772 8.4212235078711010772 y final -7.4374651296018567947 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4212235078711010772 8.4212235078711010772 y final -7.4374651296018567947 7.4374651296018567947 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4212235078711010772 8.4212235078711010772 y final -7.4374651296018567947 7.4374651296018567947 z final -6.0049267560654095988 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4212235078711010772 8.4212235078711010772 y final -7.4374651296018567947 7.4374651296018567947 z final -6.0049267560654095988 6.0049267560654095988 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4212235078711010772 8.4212235078711010772 y final -7.4374651296018567947 7.4374651296018567947 z final -6.0049267560654095988 6.0049267560654095988 xy final -0.0028200837450961450774 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4212235078711010772 8.4212235078711010772 y final -7.4374651296018567947 7.4374651296018567947 z final -6.0049267560654095988 6.0049267560654095988 xy final -0.0028200837450961450774 xz final -0.2573580654757994246 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4212235078711010772 8.4212235078711010772 y final -7.4374651296018567947 7.4374651296018567947 z final -6.0049267560654095988 6.0049267560654095988 xy final -0.0028200837450961450774 xz final -0.2573580654757994246 yz final -0.0020553609950988782976 remap Changing box ... triclinic box = (-8.4212235 -7.4355988 -6.0034199) to (8.4212235 7.4355988 6.0034199) with tilt (-0.0028193761 -0.25729348 -0.0020548452) triclinic box = (-8.4212235 -7.4374651 -6.0034199) to (8.4212235 7.4374651 6.0034199) with tilt (-0.0028193761 -0.25729348 -0.0020548452) triclinic box = (-8.4212235 -7.4374651 -6.0049268) to (8.4212235 7.4374651 6.0049268) with tilt (-0.0028193761 -0.25729348 -0.0020548452) triclinic box = (-8.4212235 -7.4374651 -6.0049268) to (8.4212235 7.4374651 6.0049268) with tilt (-0.0028200837 -0.25729348 -0.0020548452) triclinic box = (-8.4212235 -7.4374651 -6.0049268) to (8.4212235 7.4374651 6.0049268) with tilt (-0.0028200837 -0.25735807 -0.0020548452) triclinic box = (-8.4212235 -7.4374651 -6.0049268) to (8.4212235 7.4374651 6.0049268) with tilt (-0.0028200837 -0.25735807 -0.002055361) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184609 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020646233 estimated relative force accuracy = 6.2175518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.081206094 -3.820946 3649.2253 4240.7162 2603.0412 126.40281 -466.23211 109.39339 -88.113108 3601.5054 4185.2615 2569.0019 124.74988 -460.13532 107.96288 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 419.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3451.9229255157820262 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423336738362412035 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423336738362412035 8.423336738362412035 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423336738362412035 8.423336738362412035 y final -7.4393314947535769122 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423336738362412035 8.423336738362412035 y final -7.4393314947535769122 7.4393314947535769122 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423336738362412035 8.423336738362412035 y final -7.4393314947535769122 7.4393314947535769122 z final -6.0064336385637950855 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423336738362412035 8.423336738362412035 y final -7.4393314947535769122 7.4393314947535769122 z final -6.0064336385637950855 6.0064336385637950855 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423336738362412035 8.423336738362412035 y final -7.4393314947535769122 7.4393314947535769122 z final -6.0064336385637950855 6.0064336385637950855 xy final -0.0028207914198126061295 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423336738362412035 8.423336738362412035 y final -7.4393314947535769122 7.4393314947535769122 z final -6.0064336385637950855 6.0064336385637950855 xy final -0.0028207914198126061295 xz final -0.2574226471735349131 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423336738362412035 8.423336738362412035 y final -7.4393314947535769122 7.4393314947535769122 z final -6.0064336385637950855 6.0064336385637950855 xy final -0.0028207914198126061295 xz final -0.2574226471735349131 yz final -0.0020558767695016636617 remap Changing box ... triclinic box = (-8.4233367 -7.4374651 -6.0049268) to (8.4233367 7.4374651 6.0049268) with tilt (-0.0028200837 -0.25735807 -0.002055361) triclinic box = (-8.4233367 -7.4393315 -6.0049268) to (8.4233367 7.4393315 6.0049268) with tilt (-0.0028200837 -0.25735807 -0.002055361) triclinic box = (-8.4233367 -7.4393315 -6.0064336) to (8.4233367 7.4393315 6.0064336) with tilt (-0.0028200837 -0.25735807 -0.002055361) triclinic box = (-8.4233367 -7.4393315 -6.0064336) to (8.4233367 7.4393315 6.0064336) with tilt (-0.0028207914 -0.25735807 -0.002055361) triclinic box = (-8.4233367 -7.4393315 -6.0064336) to (8.4233367 7.4393315 6.0064336) with tilt (-0.0028207914 -0.25742265 -0.002055361) triclinic box = (-8.4233367 -7.4393315 -6.0064336) to (8.4233367 7.4393315 6.0064336) with tilt (-0.0028207914 -0.25742265 -0.0020558768) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183374 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020660322 estimated relative force accuracy = 6.2217947e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.075820764 -3.8209639 2906.2317 3497.0233 1858.0549 126.44557 -467.4023 109.43753 -88.113521 2868.2277 3451.2937 1833.7577 124.79207 -461.2902 108.00645 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90072 ave 90072 max 90072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90072 Ave neighs/atom = 417 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2717.7596856178770395 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4254499688537229929 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4254499688537229929 8.4254499688537229929 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4254499688537229929 8.4254499688537229929 y final -7.4411978599052961414 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4254499688537229929 8.4254499688537229929 y final -7.4411978599052961414 7.4411978599052961414 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4254499688537229929 8.4254499688537229929 y final -7.4411978599052961414 7.4411978599052961414 z final -6.0079405210621805722 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4254499688537229929 8.4254499688537229929 y final -7.4411978599052961414 7.4411978599052961414 z final -6.0079405210621805722 6.0079405210621805722 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4254499688537229929 8.4254499688537229929 y final -7.4411978599052961414 7.4411978599052961414 z final -6.0079405210621805722 6.0079405210621805722 xy final -0.0028214990945290667479 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4254499688537229929 8.4254499688537229929 y final -7.4411978599052961414 7.4411978599052961414 z final -6.0079405210621805722 6.0079405210621805722 xy final -0.0028214990945290667479 xz final -0.25748722887127034609 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4254499688537229929 8.4254499688537229929 y final -7.4411978599052961414 7.4411978599052961414 z final -6.0079405210621805722 6.0079405210621805722 xy final -0.0028214990945290667479 xz final -0.25748722887127034609 yz final -0.0020563925439044485922 remap Changing box ... triclinic box = (-8.42545 -7.4393315 -6.0064336) to (8.42545 7.4393315 6.0064336) with tilt (-0.0028207914 -0.25742265 -0.0020558768) triclinic box = (-8.42545 -7.4411979 -6.0064336) to (8.42545 7.4411979 6.0064336) with tilt (-0.0028207914 -0.25742265 -0.0020558768) triclinic box = (-8.42545 -7.4411979 -6.0079405) to (8.42545 7.4411979 6.0079405) with tilt (-0.0028207914 -0.25742265 -0.0020558768) triclinic box = (-8.42545 -7.4411979 -6.0079405) to (8.42545 7.4411979 6.0079405) with tilt (-0.0028214991 -0.25742265 -0.0020558768) triclinic box = (-8.42545 -7.4411979 -6.0079405) to (8.42545 7.4411979 6.0079405) with tilt (-0.0028214991 -0.25748723 -0.0020558768) triclinic box = (-8.42545 -7.4411979 -6.0079405) to (8.42545 7.4411979 6.0079405) with tilt (-0.0028214991 -0.25748723 -0.0020563925) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182139 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002067442 estimated relative force accuracy = 6.2260401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.070433957 -3.8209789 2161.896 2754.0861 1113.8078 126.49348 -468.18928 109.39735 -88.113868 2133.6254 2718.0717 1099.2428 124.83936 -462.0669 107.96679 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90002 ave 90002 max 90002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90002 Ave neighs/atom = 416.67593 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1983.6466361000630059 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275631993450321744 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275631993450321744 8.4275631993450321744 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275631993450321744 8.4275631993450321744 y final -7.4430642250570153706 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275631993450321744 8.4275631993450321744 y final -7.4430642250570153706 7.4430642250570153706 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275631993450321744 8.4275631993450321744 y final -7.4430642250570153706 7.4430642250570153706 z final -6.0094474035605660589 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275631993450321744 8.4275631993450321744 y final -7.4430642250570153706 7.4430642250570153706 z final -6.0094474035605660589 6.0094474035605660589 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275631993450321744 8.4275631993450321744 y final -7.4430642250570153706 7.4430642250570153706 z final -6.0094474035605660589 6.0094474035605660589 xy final -0.0028222067692455273663 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275631993450321744 8.4275631993450321744 y final -7.4430642250570153706 7.4430642250570153706 z final -6.0094474035605660589 6.0094474035605660589 xy final -0.0028222067692455273663 xz final -0.25755181056900583458 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275631993450321744 8.4275631993450321744 y final -7.4430642250570153706 7.4430642250570153706 z final -6.0094474035605660589 6.0094474035605660589 xy final -0.0028222067692455273663 xz final -0.25755181056900583458 yz final -0.0020569083183072339564 remap Changing box ... triclinic box = (-8.4275632 -7.4411979 -6.0079405) to (8.4275632 7.4411979 6.0079405) with tilt (-0.0028214991 -0.25748723 -0.0020563925) triclinic box = (-8.4275632 -7.4430642 -6.0079405) to (8.4275632 7.4430642 6.0079405) with tilt (-0.0028214991 -0.25748723 -0.0020563925) triclinic box = (-8.4275632 -7.4430642 -6.0094474) to (8.4275632 7.4430642 6.0094474) with tilt (-0.0028214991 -0.25748723 -0.0020563925) triclinic box = (-8.4275632 -7.4430642 -6.0094474) to (8.4275632 7.4430642 6.0094474) with tilt (-0.0028222068 -0.25748723 -0.0020563925) triclinic box = (-8.4275632 -7.4430642 -6.0094474) to (8.4275632 7.4430642 6.0094474) with tilt (-0.0028222068 -0.25755181 -0.0020563925) triclinic box = (-8.4275632 -7.4430642 -6.0094474) to (8.4275632 7.4430642 6.0094474) with tilt (-0.0028222068 -0.25755181 -0.0020569083) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180904 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020688526 estimated relative force accuracy = 6.230288e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.065047505 -3.8209884 1418.2354 2012.3524 370.29893 126.51446 -468.88658 109.50725 -88.114087 1399.6895 1986.0374 365.45663 124.86006 -462.75508 108.07525 Loop time of 4.7e-07 on 1 procs for 0 steps with 216 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89910 ave 89910 max 89910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89910 Ave neighs/atom = 416.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1250.3945316113490662 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296764298363431323 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296764298363431323 8.4296764298363431323 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296764298363431323 8.4296764298363431323 y final -7.4449305902087337117 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296764298363431323 8.4296764298363431323 y final -7.4449305902087337117 7.4449305902087337117 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296764298363431323 8.4296764298363431323 y final -7.4449305902087337117 7.4449305902087337117 z final -6.0109542860589506574 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296764298363431323 8.4296764298363431323 y final -7.4449305902087337117 7.4449305902087337117 z final -6.0109542860589506574 6.0109542860589506574 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296764298363431323 8.4296764298363431323 y final -7.4449305902087337117 7.4449305902087337117 z final -6.0109542860589506574 6.0109542860589506574 xy final -0.0028229144439619879847 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296764298363431323 8.4296764298363431323 y final -7.4449305902087337117 7.4449305902087337117 z final -6.0109542860589506574 6.0109542860589506574 xy final -0.0028229144439619879847 xz final -0.25761639226674126757 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296764298363431323 8.4296764298363431323 y final -7.4449305902087337117 7.4449305902087337117 z final -6.0109542860589506574 6.0109542860589506574 xy final -0.0028229144439619879847 xz final -0.25761639226674126757 yz final -0.0020574240927100188869 remap Changing box ... triclinic box = (-8.4296764 -7.4430642 -6.0094474) to (8.4296764 7.4430642 6.0094474) with tilt (-0.0028222068 -0.25755181 -0.0020569083) triclinic box = (-8.4296764 -7.4449306 -6.0094474) to (8.4296764 7.4449306 6.0094474) with tilt (-0.0028222068 -0.25755181 -0.0020569083) triclinic box = (-8.4296764 -7.4449306 -6.0109543) to (8.4296764 7.4449306 6.0109543) with tilt (-0.0028222068 -0.25755181 -0.0020569083) triclinic box = (-8.4296764 -7.4449306 -6.0109543) to (8.4296764 7.4449306 6.0109543) with tilt (-0.0028229144 -0.25755181 -0.0020569083) triclinic box = (-8.4296764 -7.4449306 -6.0109543) to (8.4296764 7.4449306 6.0109543) with tilt (-0.0028229144 -0.25761639 -0.0020569083) triclinic box = (-8.4296764 -7.4449306 -6.0109543) to (8.4296764 7.4449306 6.0109543) with tilt (-0.0028229144 -0.25761639 -0.0020574241) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179669 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002070264 estimated relative force accuracy = 6.2345385e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.059660525 -3.8209931 675.42411 1270.9324 -372.27259 126.56951 -469.71134 109.54243 -88.114195 666.59177 1254.3127 -367.40448 124.91439 -463.56905 108.10997 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89838 ave 89838 max 89838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89838 Ave neighs/atom = 415.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 517.83334229772390245 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 8.4317896603276540901 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 8.4317896603276540901 y final -7.4467969553604538291 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 8.4317896603276540901 y final -7.4467969553604538291 7.4467969553604538291 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 8.4317896603276540901 y final -7.4467969553604538291 7.4467969553604538291 z final -6.0124611685573361441 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 8.4317896603276540901 y final -7.4467969553604538291 7.4467969553604538291 z final -6.0124611685573361441 6.0124611685573361441 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 8.4317896603276540901 y final -7.4467969553604538291 7.4467969553604538291 z final -6.0124611685573361441 6.0124611685573361441 xy final -0.0028236221186784490368 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 8.4317896603276540901 y final -7.4467969553604538291 7.4467969553604538291 z final -6.0124611685573361441 6.0124611685573361441 xy final -0.0028236221186784490368 xz final -0.25768097396447675607 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 8.4317896603276540901 y final -7.4467969553604538291 7.4467969553604538291 z final -6.0124611685573361441 6.0124611685573361441 xy final -0.0028236221186784490368 xz final -0.25768097396447675607 yz final -0.0020579398671128042511 remap Changing box ... triclinic box = (-8.4317897 -7.4449306 -6.0109543) to (8.4317897 7.4449306 6.0109543) with tilt (-0.0028229144 -0.25761639 -0.0020574241) triclinic box = (-8.4317897 -7.446797 -6.0109543) to (8.4317897 7.446797 6.0109543) with tilt (-0.0028229144 -0.25761639 -0.0020574241) triclinic box = (-8.4317897 -7.446797 -6.0124612) to (8.4317897 7.446797 6.0124612) with tilt (-0.0028229144 -0.25761639 -0.0020574241) triclinic box = (-8.4317897 -7.446797 -6.0124612) to (8.4317897 7.446797 6.0124612) with tilt (-0.0028236221 -0.25761639 -0.0020574241) triclinic box = (-8.4317897 -7.446797 -6.0124612) to (8.4317897 7.446797 6.0124612) with tilt (-0.0028236221 -0.25768097 -0.0020574241) triclinic box = (-8.4317897 -7.446797 -6.0124612) to (8.4317897 7.446797 6.0124612) with tilt (-0.0028236221 -0.25768097 -0.0020579399) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178434 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020716762 estimated relative force accuracy = 6.2387914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.054273482 -3.8209938 -66.737073 530.0622 -1114.3874 126.60476 -470.46201 109.59052 -88.114212 -65.86437 523.13071 -1099.8148 124.94919 -464.30991 108.15743 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 464.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 214.18282037094004977 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4339028908189632716 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4339028908189632716 8.4339028908189632716 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4339028908189632716 8.4339028908189632716 y final -7.4486633205121730583 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4339028908189632716 8.4339028908189632716 y final -7.4486633205121730583 7.4486633205121730583 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4339028908189632716 8.4339028908189632716 y final -7.4486633205121730583 7.4486633205121730583 z final -6.0139680510557216309 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4339028908189632716 8.4339028908189632716 y final -7.4486633205121730583 7.4486633205121730583 z final -6.0139680510557216309 6.0139680510557216309 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4339028908189632716 8.4339028908189632716 y final -7.4486633205121730583 7.4486633205121730583 z final -6.0139680510557216309 6.0139680510557216309 xy final -0.0028243297933949096552 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4339028908189632716 8.4339028908189632716 y final -7.4486633205121730583 7.4486633205121730583 z final -6.0139680510557216309 6.0139680510557216309 xy final -0.0028243297933949096552 xz final -0.25774555566221218905 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4339028908189632716 8.4339028908189632716 y final -7.4486633205121730583 7.4486633205121730583 z final -6.0139680510557216309 6.0139680510557216309 xy final -0.0028243297933949096552 xz final -0.25774555566221218905 yz final -0.0020584556415155891816 remap Changing box ... triclinic box = (-8.4339029 -7.446797 -6.0124612) to (8.4339029 7.446797 6.0124612) with tilt (-0.0028236221 -0.25768097 -0.0020579399) triclinic box = (-8.4339029 -7.4486633 -6.0124612) to (8.4339029 7.4486633 6.0124612) with tilt (-0.0028236221 -0.25768097 -0.0020579399) triclinic box = (-8.4339029 -7.4486633 -6.0139681) to (8.4339029 7.4486633 6.0139681) with tilt (-0.0028236221 -0.25768097 -0.0020579399) triclinic box = (-8.4339029 -7.4486633 -6.0139681) to (8.4339029 7.4486633 6.0139681) with tilt (-0.0028243298 -0.25768097 -0.0020579399) triclinic box = (-8.4339029 -7.4486633 -6.0139681) to (8.4339029 7.4486633 6.0139681) with tilt (-0.0028243298 -0.25774556 -0.0020579399) triclinic box = (-8.4339029 -7.4486633 -6.0139681) to (8.4339029 7.4486633 6.0139681) with tilt (-0.0028243298 -0.25774556 -0.0020584556) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29177199 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020730893 estimated relative force accuracy = 6.2430469e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.048886415 -3.82099 -808.18893 -210.15878 -1855.6494 126.64356 -471.27355 109.61363 -88.114122 -797.62046 -207.41059 -1831.3836 124.98747 -465.11083 108.18024 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89694 ave 89694 max 89694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89694 Ave neighs/atom = 415.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4360161213102724531 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4360161213102724531 8.4360161213102724531 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4360161213102724531 8.4360161213102724531 y final -7.4505296856638922876 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4360161213102724531 8.4360161213102724531 y final -7.4505296856638922876 7.4505296856638922876 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4360161213102724531 8.4360161213102724531 y final -7.4505296856638922876 7.4505296856638922876 z final -6.0154749335541071176 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4360161213102724531 8.4360161213102724531 y final -7.4505296856638922876 7.4505296856638922876 z final -6.0154749335541071176 6.0154749335541071176 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4360161213102724531 8.4360161213102724531 y final -7.4505296856638922876 7.4505296856638922876 z final -6.0154749335541071176 6.0154749335541071176 xy final -0.0028250374681113702736 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4360161213102724531 8.4360161213102724531 y final -7.4505296856638922876 7.4505296856638922876 z final -6.0154749335541071176 6.0154749335541071176 xy final -0.0028250374681113702736 xz final -0.25781013735994762204 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4360161213102724531 8.4360161213102724531 y final -7.4505296856638922876 7.4505296856638922876 z final -6.0154749335541071176 6.0154749335541071176 xy final -0.0028250374681113702736 xz final -0.25781013735994762204 yz final -0.0020589714159183745458 remap Changing box ... triclinic box = (-8.4360161 -7.4486633 -6.0139681) to (8.4360161 7.4486633 6.0139681) with tilt (-0.0028243298 -0.25774556 -0.0020584556) triclinic box = (-8.4360161 -7.4505297 -6.0139681) to (8.4360161 7.4505297 6.0139681) with tilt (-0.0028243298 -0.25774556 -0.0020584556) triclinic box = (-8.4360161 -7.4505297 -6.0154749) to (8.4360161 7.4505297 6.0154749) with tilt (-0.0028243298 -0.25774556 -0.0020584556) triclinic box = (-8.4360161 -7.4505297 -6.0154749) to (8.4360161 7.4505297 6.0154749) with tilt (-0.0028250375 -0.25774556 -0.0020584556) triclinic box = (-8.4360161 -7.4505297 -6.0154749) to (8.4360161 7.4505297 6.0154749) with tilt (-0.0028250375 -0.25781014 -0.0020584556) triclinic box = (-8.4360161 -7.4505297 -6.0154749) to (8.4360161 7.4505297 6.0154749) with tilt (-0.0028250375 -0.25781014 -0.0020589714) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175964 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020745032 estimated relative force accuracy = 6.2473049e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.043497255 -3.8209795 -1548.5729 -949.46671 -2596.0246 126.6812 -472.2854 109.6496 -88.113881 -1528.3227 -937.05079 -2562.0771 125.02462 -466.10945 108.21574 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89622 ave 89622 max 89622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89622 Ave neighs/atom = 414.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.438129351801583411 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.438129351801583411 8.438129351801583411 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.438129351801583411 8.438129351801583411 y final -7.4523960508156115168 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.438129351801583411 8.438129351801583411 y final -7.4523960508156115168 7.4523960508156115168 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.438129351801583411 8.438129351801583411 y final -7.4523960508156115168 7.4523960508156115168 z final -6.0169818160524917161 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.438129351801583411 8.438129351801583411 y final -7.4523960508156115168 7.4523960508156115168 z final -6.0169818160524917161 6.0169818160524917161 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.438129351801583411 8.438129351801583411 y final -7.4523960508156115168 7.4523960508156115168 z final -6.0169818160524917161 6.0169818160524917161 xy final -0.0028257451428278308921 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.438129351801583411 8.438129351801583411 y final -7.4523960508156115168 7.4523960508156115168 z final -6.0169818160524917161 6.0169818160524917161 xy final -0.0028257451428278308921 xz final -0.25787471905768311053 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.438129351801583411 8.438129351801583411 y final -7.4523960508156115168 7.4523960508156115168 z final -6.0169818160524917161 6.0169818160524917161 xy final -0.0028257451428278308921 xz final -0.25787471905768311053 yz final -0.0020594871903211594763 remap Changing box ... triclinic box = (-8.4381294 -7.4505297 -6.0154749) to (8.4381294 7.4505297 6.0154749) with tilt (-0.0028250375 -0.25781014 -0.0020589714) triclinic box = (-8.4381294 -7.4523961 -6.0154749) to (8.4381294 7.4523961 6.0154749) with tilt (-0.0028250375 -0.25781014 -0.0020589714) triclinic box = (-8.4381294 -7.4523961 -6.0169818) to (8.4381294 7.4523961 6.0169818) with tilt (-0.0028250375 -0.25781014 -0.0020589714) triclinic box = (-8.4381294 -7.4523961 -6.0169818) to (8.4381294 7.4523961 6.0169818) with tilt (-0.0028257451 -0.25781014 -0.0020589714) triclinic box = (-8.4381294 -7.4523961 -6.0169818) to (8.4381294 7.4523961 6.0169818) with tilt (-0.0028257451 -0.25787472 -0.0020589714) triclinic box = (-8.4381294 -7.4523961 -6.0169818) to (8.4381294 7.4523961 6.0169818) with tilt (-0.0028257451 -0.25787472 -0.0020594872) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917473 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002075918 estimated relative force accuracy = 6.2515654e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.038109275 -3.8209661 -2288.6056 -1688.2516 -3335.973 126.73946 -473.0042 109.6897 -88.113571 -2258.6781 -1666.1748 -3292.3494 125.08212 -466.81885 108.25532 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89568 ave 89568 max 89568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89568 Ave neighs/atom = 414.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4402425822928943688 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4402425822928943688 8.4402425822928943688 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4402425822928943688 8.4402425822928943688 y final -7.4542624159673316342 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4402425822928943688 8.4402425822928943688 y final -7.4542624159673316342 7.4542624159673316342 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4402425822928943688 8.4402425822928943688 y final -7.4542624159673316342 7.4542624159673316342 z final -6.018488698550878091 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4402425822928943688 8.4402425822928943688 y final -7.4542624159673316342 7.4542624159673316342 z final -6.018488698550878091 6.018488698550878091 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4402425822928943688 8.4402425822928943688 y final -7.4542624159673316342 7.4542624159673316342 z final -6.018488698550878091 6.018488698550878091 xy final -0.0028264528175442919442 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4402425822928943688 8.4402425822928943688 y final -7.4542624159673316342 7.4542624159673316342 z final -6.018488698550878091 6.018488698550878091 xy final -0.0028264528175442919442 xz final -0.25793930075541859903 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4402425822928943688 8.4402425822928943688 y final -7.4542624159673316342 7.4542624159673316342 z final -6.018488698550878091 6.018488698550878091 xy final -0.0028264528175442919442 xz final -0.25793930075541859903 yz final -0.0020600029647239448405 remap Changing box ... triclinic box = (-8.4402426 -7.4523961 -6.0169818) to (8.4402426 7.4523961 6.0169818) with tilt (-0.0028257451 -0.25787472 -0.0020594872) triclinic box = (-8.4402426 -7.4542624 -6.0169818) to (8.4402426 7.4542624 6.0169818) with tilt (-0.0028257451 -0.25787472 -0.0020594872) triclinic box = (-8.4402426 -7.4542624 -6.0184887) to (8.4402426 7.4542624 6.0184887) with tilt (-0.0028257451 -0.25787472 -0.0020594872) triclinic box = (-8.4402426 -7.4542624 -6.0184887) to (8.4402426 7.4542624 6.0184887) with tilt (-0.0028264528 -0.25787472 -0.0020594872) triclinic box = (-8.4402426 -7.4542624 -6.0184887) to (8.4402426 7.4542624 6.0184887) with tilt (-0.0028264528 -0.2579393 -0.0020594872) triclinic box = (-8.4402426 -7.4542624 -6.0184887) to (8.4402426 7.4542624 6.0184887) with tilt (-0.0028264528 -0.2579393 -0.002060003) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173495 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020773336 estimated relative force accuracy = 6.2558284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.032718454 -3.8209447 -3027.1934 -2425.8454 -4073.9088 126.75369 -474.66706 109.72234 -88.11308 -2987.6076 -2394.1232 -4020.6353 125.09616 -468.45996 108.28753 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89496 ave 89496 max 89496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89496 Ave neighs/atom = 414.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4423558127842035503 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4423558127842035503 8.4423558127842035503 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4423558127842035503 8.4423558127842035503 y final -7.4561287811190508634 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4423558127842035503 8.4423558127842035503 y final -7.4561287811190508634 7.4561287811190508634 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4423558127842035503 8.4423558127842035503 y final -7.4561287811190508634 7.4561287811190508634 z final -6.0199955810492626895 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4423558127842035503 8.4423558127842035503 y final -7.4561287811190508634 7.4561287811190508634 z final -6.0199955810492626895 6.0199955810492626895 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4423558127842035503 8.4423558127842035503 y final -7.4561287811190508634 7.4561287811190508634 z final -6.0199955810492626895 6.0199955810492626895 xy final -0.0028271604922607525626 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4423558127842035503 8.4423558127842035503 y final -7.4561287811190508634 7.4561287811190508634 z final -6.0199955810492626895 6.0199955810492626895 xy final -0.0028271604922607525626 xz final -0.25800388245315403202 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4423558127842035503 8.4423558127842035503 y final -7.4561287811190508634 7.4561287811190508634 z final -6.0199955810492626895 6.0199955810492626895 xy final -0.0028271604922607525626 xz final -0.25800388245315403202 yz final -0.002060518739126729771 remap Changing box ... triclinic box = (-8.4423558 -7.4542624 -6.0184887) to (8.4423558 7.4542624 6.0184887) with tilt (-0.0028264528 -0.2579393 -0.002060003) triclinic box = (-8.4423558 -7.4561288 -6.0184887) to (8.4423558 7.4561288 6.0184887) with tilt (-0.0028264528 -0.2579393 -0.002060003) triclinic box = (-8.4423558 -7.4561288 -6.0199956) to (8.4423558 7.4561288 6.0199956) with tilt (-0.0028264528 -0.2579393 -0.002060003) triclinic box = (-8.4423558 -7.4561288 -6.0199956) to (8.4423558 7.4561288 6.0199956) with tilt (-0.0028271605 -0.2579393 -0.002060003) triclinic box = (-8.4423558 -7.4561288 -6.0199956) to (8.4423558 7.4561288 6.0199956) with tilt (-0.0028271605 -0.25800388 -0.002060003) triclinic box = (-8.4423558 -7.4561288 -6.0199956) to (8.4423558 7.4561288 6.0199956) with tilt (-0.0028271605 -0.25800388 -0.0020605187) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917226 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.000207875 estimated relative force accuracy = 6.2600939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.027329172 -3.8209212 -3765.7714 -3163.0754 -4812.4068 126.80082 -475.41632 109.76426 -88.112538 -3716.5274 -3121.7127 -4749.4763 125.14268 -469.19943 108.3289 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89424 ave 89424 max 89424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89424 Ave neighs/atom = 414 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4444690432755145082 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4444690432755145082 8.4444690432755145082 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4444690432755145082 8.4444690432755145082 y final -7.4579951462707700927 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4444690432755145082 8.4444690432755145082 y final -7.4579951462707700927 7.4579951462707700927 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4444690432755145082 8.4444690432755145082 y final -7.4579951462707700927 7.4579951462707700927 z final -6.0215024635476481762 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4444690432755145082 8.4444690432755145082 y final -7.4579951462707700927 7.4579951462707700927 z final -6.0215024635476481762 6.0215024635476481762 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4444690432755145082 8.4444690432755145082 y final -7.4579951462707700927 7.4579951462707700927 z final -6.0215024635476481762 6.0215024635476481762 xy final -0.0028278681669772136147 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4444690432755145082 8.4444690432755145082 y final -7.4579951462707700927 7.4579951462707700927 z final -6.0215024635476481762 6.0215024635476481762 xy final -0.0028278681669772136147 xz final -0.258068464150889465 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4444690432755145082 8.4444690432755145082 y final -7.4579951462707700927 7.4579951462707700927 z final -6.0215024635476481762 6.0215024635476481762 xy final -0.0028278681669772136147 xz final -0.258068464150889465 yz final -0.0020610345135295151352 remap Changing box ... triclinic box = (-8.444469 -7.4561288 -6.0199956) to (8.444469 7.4561288 6.0199956) with tilt (-0.0028271605 -0.25800388 -0.0020605187) triclinic box = (-8.444469 -7.4579951 -6.0199956) to (8.444469 7.4579951 6.0199956) with tilt (-0.0028271605 -0.25800388 -0.0020605187) triclinic box = (-8.444469 -7.4579951 -6.0215025) to (8.444469 7.4579951 6.0215025) with tilt (-0.0028271605 -0.25800388 -0.0020605187) triclinic box = (-8.444469 -7.4579951 -6.0215025) to (8.444469 7.4579951 6.0215025) with tilt (-0.0028278682 -0.25800388 -0.0020605187) triclinic box = (-8.444469 -7.4579951 -6.0215025) to (8.444469 7.4579951 6.0215025) with tilt (-0.0028278682 -0.25806846 -0.0020605187) triclinic box = (-8.444469 -7.4579951 -6.0215025) to (8.444469 7.4579951 6.0215025) with tilt (-0.0028278682 -0.25806846 -0.0020610345) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171026 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020801673 estimated relative force accuracy = 6.264362e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.021940102 -3.8208932 -4503.6265 -3899.6823 -5550.1879 126.85447 -476.10433 109.80244 -88.111891 -4444.7337 -3848.6872 -5477.6096 125.19563 -469.87844 108.36658 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89334 ave 89334 max 89334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89334 Ave neighs/atom = 413.58333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465822737668236897 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465822737668236897 8.4465822737668236897 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465822737668236897 8.4465822737668236897 y final -7.4598615114224893219 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465822737668236897 8.4465822737668236897 y final -7.4598615114224893219 7.4598615114224893219 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465822737668236897 8.4465822737668236897 y final -7.4598615114224893219 7.4598615114224893219 z final -6.0230093460460327748 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465822737668236897 8.4465822737668236897 y final -7.4598615114224893219 7.4598615114224893219 z final -6.0230093460460327748 6.0230093460460327748 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465822737668236897 8.4465822737668236897 y final -7.4598615114224893219 7.4598615114224893219 z final -6.0230093460460327748 6.0230093460460327748 xy final -0.0028285758416936742331 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465822737668236897 8.4465822737668236897 y final -7.4598615114224893219 7.4598615114224893219 z final -6.0230093460460327748 6.0230093460460327748 xy final -0.0028285758416936742331 xz final -0.2581330458486249535 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465822737668236897 8.4465822737668236897 y final -7.4598615114224893219 7.4598615114224893219 z final -6.0230093460460327748 6.0230093460460327748 xy final -0.0028285758416936742331 xz final -0.2581330458486249535 yz final -0.0020615502879323000657 remap Changing box ... triclinic box = (-8.4465823 -7.4579951 -6.0215025) to (8.4465823 7.4579951 6.0215025) with tilt (-0.0028278682 -0.25806846 -0.0020610345) triclinic box = (-8.4465823 -7.4598615 -6.0215025) to (8.4465823 7.4598615 6.0215025) with tilt (-0.0028278682 -0.25806846 -0.0020610345) triclinic box = (-8.4465823 -7.4598615 -6.0230093) to (8.4465823 7.4598615 6.0230093) with tilt (-0.0028278682 -0.25806846 -0.0020610345) triclinic box = (-8.4465823 -7.4598615 -6.0230093) to (8.4465823 7.4598615 6.0230093) with tilt (-0.0028285758 -0.25806846 -0.0020610345) triclinic box = (-8.4465823 -7.4598615 -6.0230093) to (8.4465823 7.4598615 6.0230093) with tilt (-0.0028285758 -0.25813305 -0.0020610345) triclinic box = (-8.4465823 -7.4598615 -6.0230093) to (8.4465823 7.4598615 6.0230093) with tilt (-0.0028285758 -0.25813305 -0.0020615503) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169792 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020815854 estimated relative force accuracy = 6.2686325e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.016550822 -3.8208592 -5240.5146 -4635.4712 -6287.1175 126.84615 -476.68406 109.80848 -88.111106 -5171.9858 -4574.8544 -6204.9026 125.18741 -470.45059 108.37255 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89226 ave 89226 max 89226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89226 Ave neighs/atom = 413.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486955042581346476 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486955042581346476 8.4486955042581346476 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486955042581346476 8.4486955042581346476 y final -7.4617278765742094393 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486955042581346476 8.4486955042581346476 y final -7.4617278765742094393 7.4617278765742094393 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486955042581346476 8.4486955042581346476 y final -7.4617278765742094393 7.4617278765742094393 z final -6.0245162285444191497 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486955042581346476 8.4486955042581346476 y final -7.4617278765742094393 7.4617278765742094393 z final -6.0245162285444191497 6.0245162285444191497 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486955042581346476 8.4486955042581346476 y final -7.4617278765742094393 7.4617278765742094393 z final -6.0245162285444191497 6.0245162285444191497 xy final -0.0028292835164101352852 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486955042581346476 8.4486955042581346476 y final -7.4617278765742094393 7.4617278765742094393 z final -6.0245162285444191497 6.0245162285444191497 xy final -0.0028292835164101352852 xz final -0.25819762754636038649 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486955042581346476 8.4486955042581346476 y final -7.4617278765742094393 7.4617278765742094393 z final -6.0245162285444191497 6.0245162285444191497 xy final -0.0028292835164101352852 xz final -0.25819762754636038649 yz final -0.0020620660623350854299 remap Changing box ... triclinic box = (-8.4486955 -7.4598615 -6.0230093) to (8.4486955 7.4598615 6.0230093) with tilt (-0.0028285758 -0.25813305 -0.0020615503) triclinic box = (-8.4486955 -7.4617279 -6.0230093) to (8.4486955 7.4617279 6.0230093) with tilt (-0.0028285758 -0.25813305 -0.0020615503) triclinic box = (-8.4486955 -7.4617279 -6.0245162) to (8.4486955 7.4617279 6.0245162) with tilt (-0.0028285758 -0.25813305 -0.0020615503) triclinic box = (-8.4486955 -7.4617279 -6.0245162) to (8.4486955 7.4617279 6.0245162) with tilt (-0.0028292835 -0.25813305 -0.0020615503) triclinic box = (-8.4486955 -7.4617279 -6.0245162) to (8.4486955 7.4617279 6.0245162) with tilt (-0.0028292835 -0.25819763 -0.0020615503) triclinic box = (-8.4486955 -7.4617279 -6.0245162) to (8.4486955 7.4617279 6.0245162) with tilt (-0.0028292835 -0.25819763 -0.0020620661) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29168557 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020830043 estimated relative force accuracy = 6.2729056e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.011159674 -3.820821 -5976.8418 -5370.56 -7023.4187 126.90883 -477.33833 109.87014 -88.110226 -5898.6843 -5300.3306 -6931.5753 125.24927 -471.09631 108.43339 Loop time of 4.7e-07 on 1 procs for 0 steps with 216 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89154 ave 89154 max 89154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89154 Ave neighs/atom = 412.75 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4508087347494456054 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4508087347494456054 8.4508087347494456054 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4508087347494456054 8.4508087347494456054 y final -7.4635942417259286685 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4508087347494456054 8.4508087347494456054 y final -7.4635942417259286685 7.4635942417259286685 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4508087347494456054 8.4508087347494456054 y final -7.4635942417259286685 7.4635942417259286685 z final -6.0260231110428037482 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4508087347494456054 8.4508087347494456054 y final -7.4635942417259286685 7.4635942417259286685 z final -6.0260231110428037482 6.0260231110428037482 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4508087347494456054 8.4508087347494456054 y final -7.4635942417259286685 7.4635942417259286685 z final -6.0260231110428037482 6.0260231110428037482 xy final -0.0028299911911265959036 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4508087347494456054 8.4508087347494456054 y final -7.4635942417259286685 7.4635942417259286685 z final -6.0260231110428037482 6.0260231110428037482 xy final -0.0028299911911265959036 xz final -0.25826220924409587498 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4508087347494456054 8.4508087347494456054 y final -7.4635942417259286685 7.4635942417259286685 z final -6.0260231110428037482 6.0260231110428037482 xy final -0.0028299911911265959036 xz final -0.25826220924409587498 yz final -0.002062581836737870794 remap Changing box ... triclinic box = (-8.4508087 -7.4617279 -6.0245162) to (8.4508087 7.4617279 6.0245162) with tilt (-0.0028292835 -0.25819763 -0.0020620661) triclinic box = (-8.4508087 -7.4635942 -6.0245162) to (8.4508087 7.4635942 6.0245162) with tilt (-0.0028292835 -0.25819763 -0.0020620661) triclinic box = (-8.4508087 -7.4635942 -6.0260231) to (8.4508087 7.4635942 6.0260231) with tilt (-0.0028292835 -0.25819763 -0.0020620661) triclinic box = (-8.4508087 -7.4635942 -6.0260231) to (8.4508087 7.4635942 6.0260231) with tilt (-0.0028299912 -0.25819763 -0.0020620661) triclinic box = (-8.4508087 -7.4635942 -6.0260231) to (8.4508087 7.4635942 6.0260231) with tilt (-0.0028299912 -0.25826221 -0.0020620661) triclinic box = (-8.4508087 -7.4635942 -6.0260231) to (8.4508087 7.4635942 6.0260231) with tilt (-0.0028299912 -0.25826221 -0.0020625818) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29167323 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020844241 estimated relative force accuracy = 6.2771812e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.0057697211 -3.8207779 -6712.5432 -6104.8874 -7758.9649 126.97634 -478.09562 109.84238 -88.109233 -6624.7651 -6025.0554 -7657.503 125.3159 -471.84369 108.406 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89136 ave 89136 max 89136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89136 Ave neighs/atom = 412.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4529219652407547869 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4529219652407547869 8.4529219652407547869 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4529219652407547869 8.4529219652407547869 y final -7.4654606068776478978 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4529219652407547869 8.4529219652407547869 y final -7.4654606068776478978 7.4654606068776478978 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4529219652407547869 8.4529219652407547869 y final -7.4654606068776478978 7.4654606068776478978 z final -6.0275299935411892349 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4529219652407547869 8.4529219652407547869 y final -7.4654606068776478978 7.4654606068776478978 z final -6.0275299935411892349 6.0275299935411892349 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4529219652407547869 8.4529219652407547869 y final -7.4654606068776478978 7.4654606068776478978 z final -6.0275299935411892349 6.0275299935411892349 xy final -0.002830698865843056522 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4529219652407547869 8.4529219652407547869 y final -7.4654606068776478978 7.4654606068776478978 z final -6.0275299935411892349 6.0275299935411892349 xy final -0.002830698865843056522 xz final -0.25832679094183130797 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4529219652407547869 8.4529219652407547869 y final -7.4654606068776478978 7.4654606068776478978 z final -6.0275299935411892349 6.0275299935411892349 xy final -0.002830698865843056522 xz final -0.25832679094183130797 yz final -0.0020630976111406557245 remap Changing box ... triclinic box = (-8.452922 -7.4635942 -6.0260231) to (8.452922 7.4635942 6.0260231) with tilt (-0.0028299912 -0.25826221 -0.0020625818) triclinic box = (-8.452922 -7.4654606 -6.0260231) to (8.452922 7.4654606 6.0260231) with tilt (-0.0028299912 -0.25826221 -0.0020625818) triclinic box = (-8.452922 -7.4654606 -6.02753) to (8.452922 7.4654606 6.02753) with tilt (-0.0028299912 -0.25826221 -0.0020625818) triclinic box = (-8.452922 -7.4654606 -6.02753) to (8.452922 7.4654606 6.02753) with tilt (-0.0028306989 -0.25826221 -0.0020625818) triclinic box = (-8.452922 -7.4654606 -6.02753) to (8.452922 7.4654606 6.02753) with tilt (-0.0028306989 -0.25832679 -0.0020625818) triclinic box = (-8.452922 -7.4654606 -6.02753) to (8.452922 7.4654606 6.02753) with tilt (-0.0028306989 -0.25832679 -0.0020630976) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166089 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020858447 estimated relative force accuracy = 6.2814593e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.00075854822 -3.8207279 -7447.3625 -6837.8948 -8493.3667 126.91825 -478.94969 109.67144 -88.108078 -7349.9753 -6748.4775 -8382.3012 125.25857 -472.68659 108.2373 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89136 ave 89136 max 89136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89136 Ave neighs/atom = 412.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4550351957320657448 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4550351957320657448 8.4550351957320657448 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4550351957320657448 8.4550351957320657448 y final -7.4673269720293680152 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4550351957320657448 8.4550351957320657448 y final -7.4673269720293680152 7.4673269720293680152 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4550351957320657448 8.4550351957320657448 y final -7.4673269720293680152 7.4673269720293680152 z final -6.0290368760395747216 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4550351957320657448 8.4550351957320657448 y final -7.4673269720293680152 7.4673269720293680152 z final -6.0290368760395747216 6.0290368760395747216 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4550351957320657448 8.4550351957320657448 y final -7.4673269720293680152 7.4673269720293680152 z final -6.0290368760395747216 6.0290368760395747216 xy final -0.0028314065405595175741 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4550351957320657448 8.4550351957320657448 y final -7.4673269720293680152 7.4673269720293680152 z final -6.0290368760395747216 6.0290368760395747216 xy final -0.0028314065405595175741 xz final -0.25839137263956679647 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4550351957320657448 8.4550351957320657448 y final -7.4673269720293680152 7.4673269720293680152 z final -6.0290368760395747216 6.0290368760395747216 xy final -0.0028314065405595175741 xz final -0.25839137263956679647 yz final -0.0020636133855434410887 remap Changing box ... triclinic box = (-8.4550352 -7.4654606 -6.02753) to (8.4550352 7.4654606 6.02753) with tilt (-0.0028306989 -0.25832679 -0.0020630976) triclinic box = (-8.4550352 -7.467327 -6.02753) to (8.4550352 7.467327 6.02753) with tilt (-0.0028306989 -0.25832679 -0.0020630976) triclinic box = (-8.4550352 -7.467327 -6.0290369) to (8.4550352 7.467327 6.0290369) with tilt (-0.0028306989 -0.25832679 -0.0020630976) triclinic box = (-8.4550352 -7.467327 -6.0290369) to (8.4550352 7.467327 6.0290369) with tilt (-0.0028314065 -0.25832679 -0.0020630976) triclinic box = (-8.4550352 -7.467327 -6.0290369) to (8.4550352 7.467327 6.0290369) with tilt (-0.0028314065 -0.25839137 -0.0020630976) triclinic box = (-8.4550352 -7.467327 -6.0290369) to (8.4550352 7.467327 6.0290369) with tilt (-0.0028314065 -0.25839137 -0.0020636134) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164855 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020872661 estimated relative force accuracy = 6.2857399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.0050158446 -3.8206731 -8181.2536 -7570.0298 -9227.1507 126.7637 -479.77026 109.99145 -88.106816 -8074.2696 -7471.0385 -9106.4897 125.10605 -473.49643 108.55312 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 407.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89136 ave 89136 max 89136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89136 Ave neighs/atom = 412.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4571484262233749263 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4571484262233749263 8.4571484262233749263 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4571484262233749263 8.4571484262233749263 y final -7.4691933371810863562 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4571484262233749263 8.4571484262233749263 y final -7.4691933371810863562 7.4691933371810863562 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4571484262233749263 8.4571484262233749263 y final -7.4691933371810863562 7.4691933371810863562 z final -6.0305437585379593202 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4571484262233749263 8.4571484262233749263 y final -7.4691933371810863562 7.4691933371810863562 z final -6.0305437585379593202 6.0305437585379593202 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4571484262233749263 8.4571484262233749263 y final -7.4691933371810863562 7.4691933371810863562 z final -6.0305437585379593202 6.0305437585379593202 xy final -0.0028321142152759777588 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4571484262233749263 8.4571484262233749263 y final -7.4691933371810863562 7.4691933371810863562 z final -6.0305437585379593202 6.0305437585379593202 xy final -0.0028321142152759777588 xz final -0.25845595433730222945 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4571484262233749263 8.4571484262233749263 y final -7.4691933371810863562 7.4691933371810863562 z final -6.0305437585379593202 6.0305437585379593202 xy final -0.0028321142152759777588 xz final -0.25845595433730222945 yz final -0.0020641291599462260192 remap Changing box ... triclinic box = (-8.4571484 -7.467327 -6.0290369) to (8.4571484 7.467327 6.0290369) with tilt (-0.0028314065 -0.25839137 -0.0020636134) triclinic box = (-8.4571484 -7.4691933 -6.0290369) to (8.4571484 7.4691933 6.0290369) with tilt (-0.0028314065 -0.25839137 -0.0020636134) triclinic box = (-8.4571484 -7.4691933 -6.0305438) to (8.4571484 7.4691933 6.0305438) with tilt (-0.0028314065 -0.25839137 -0.0020636134) triclinic box = (-8.4571484 -7.4691933 -6.0305438) to (8.4571484 7.4691933 6.0305438) with tilt (-0.0028321142 -0.25839137 -0.0020636134) triclinic box = (-8.4571484 -7.4691933 -6.0305438) to (8.4571484 7.4691933 6.0305438) with tilt (-0.0028321142 -0.25845595 -0.0020636134) triclinic box = (-8.4571484 -7.4691933 -6.0305438) to (8.4571484 7.4691933 6.0305438) with tilt (-0.0028321142 -0.25845595 -0.0020641292) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29163621 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020886884 estimated relative force accuracy = 6.2900231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.010407341 -3.8206147 -8914.5825 -8301.7956 -9960.5857 127.06426 -480.53848 110.00622 -88.105468 -8798.0089 -8193.2352 -9830.3337 125.40267 -474.2546 108.5677 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89046 ave 89046 max 89046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89046 Ave neighs/atom = 412.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4592616567146858841 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4592616567146858841 8.4592616567146858841 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4592616567146858841 8.4592616567146858841 y final -7.4710597023328064736 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4592616567146858841 8.4592616567146858841 y final -7.4710597023328064736 7.4710597023328064736 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4592616567146858841 8.4592616567146858841 y final -7.4710597023328064736 7.4710597023328064736 z final -6.0320506410363456951 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4592616567146858841 8.4592616567146858841 y final -7.4710597023328064736 7.4710597023328064736 z final -6.0320506410363456951 6.0320506410363456951 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4592616567146858841 8.4592616567146858841 y final -7.4710597023328064736 7.4710597023328064736 z final -6.0320506410363456951 6.0320506410363456951 xy final -0.0028328218899924388109 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4592616567146858841 8.4592616567146858841 y final -7.4710597023328064736 7.4710597023328064736 z final -6.0320506410363456951 6.0320506410363456951 xy final -0.0028328218899924388109 xz final -0.25852053603503766244 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4592616567146858841 8.4592616567146858841 y final -7.4710597023328064736 7.4710597023328064736 z final -6.0320506410363456951 6.0320506410363456951 xy final -0.0028328218899924388109 xz final -0.25852053603503766244 yz final -0.0020646449343490113834 remap Changing box ... triclinic box = (-8.4592617 -7.4691933 -6.0305438) to (8.4592617 7.4691933 6.0305438) with tilt (-0.0028321142 -0.25845595 -0.0020641292) triclinic box = (-8.4592617 -7.4710597 -6.0305438) to (8.4592617 7.4710597 6.0305438) with tilt (-0.0028321142 -0.25845595 -0.0020641292) triclinic box = (-8.4592617 -7.4710597 -6.0320506) to (8.4592617 7.4710597 6.0320506) with tilt (-0.0028321142 -0.25845595 -0.0020641292) triclinic box = (-8.4592617 -7.4710597 -6.0320506) to (8.4592617 7.4710597 6.0320506) with tilt (-0.0028328219 -0.25845595 -0.0020641292) triclinic box = (-8.4592617 -7.4710597 -6.0320506) to (8.4592617 7.4710597 6.0320506) with tilt (-0.0028328219 -0.25852054 -0.0020641292) triclinic box = (-8.4592617 -7.4710597 -6.0320506) to (8.4592617 7.4710597 6.0320506) with tilt (-0.0028328219 -0.25852054 -0.0020646449) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29162387 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020901115 estimated relative force accuracy = 6.2943087e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.015800501 -3.8205518 -9647.2812 -9033.3313 -10693.219 127.14457 -481.3956 110.05563 -88.104017 -9521.1263 -8915.2049 -10553.387 125.48193 -475.10051 108.61646 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89010 ave 89010 max 89010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89010 Ave neighs/atom = 412.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4613748872059950656 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4613748872059950656 8.4613748872059950656 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4613748872059950656 8.4613748872059950656 y final -7.4729260674845248147 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4613748872059950656 8.4613748872059950656 y final -7.4729260674845248147 7.4729260674845248147 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4613748872059950656 8.4613748872059950656 y final -7.4729260674845248147 7.4729260674845248147 z final -6.0335575235347294054 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4613748872059950656 8.4613748872059950656 y final -7.4729260674845248147 7.4729260674845248147 z final -6.0335575235347294054 6.0335575235347294054 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4613748872059950656 8.4613748872059950656 y final -7.4729260674845248147 7.4729260674845248147 z final -6.0335575235347294054 6.0335575235347294054 xy final -0.0028335295647088994293 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4613748872059950656 8.4613748872059950656 y final -7.4729260674845248147 7.4729260674845248147 z final -6.0335575235347294054 6.0335575235347294054 xy final -0.0028335295647088994293 xz final -0.25858511773277309542 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4613748872059950656 8.4613748872059950656 y final -7.4729260674845248147 7.4729260674845248147 z final -6.0335575235347294054 6.0335575235347294054 xy final -0.0028335295647088994293 xz final -0.25858511773277309542 yz final -0.0020651607087517963139 remap Changing box ... triclinic box = (-8.4613749 -7.4710597 -6.0320506) to (8.4613749 7.4710597 6.0320506) with tilt (-0.0028328219 -0.25852054 -0.0020646449) triclinic box = (-8.4613749 -7.4729261 -6.0320506) to (8.4613749 7.4729261 6.0320506) with tilt (-0.0028328219 -0.25852054 -0.0020646449) triclinic box = (-8.4613749 -7.4729261 -6.0335575) to (8.4613749 7.4729261 6.0335575) with tilt (-0.0028328219 -0.25852054 -0.0020646449) triclinic box = (-8.4613749 -7.4729261 -6.0335575) to (8.4613749 7.4729261 6.0335575) with tilt (-0.0028335296 -0.25852054 -0.0020646449) triclinic box = (-8.4613749 -7.4729261 -6.0335575) to (8.4613749 7.4729261 6.0335575) with tilt (-0.0028335296 -0.25858512 -0.0020646449) triclinic box = (-8.4613749 -7.4729261 -6.0335575) to (8.4613749 7.4729261 6.0335575) with tilt (-0.0028335296 -0.25858512 -0.0020651607) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161153 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020915355 estimated relative force accuracy = 6.2985969e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.021192205 -3.8204849 -10379.399 -9764.2369 -11425.293 127.16387 -482.129 110.08872 -88.102475 -10243.671 -9636.5526 -11275.887 125.50098 -475.82433 108.64912 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88974 ave 88974 max 88974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88974 Ave neighs/atom = 411.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634881176973060235 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634881176973060235 8.4634881176973060235 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634881176973060235 8.4634881176973060235 y final -7.4747924326362449321 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634881176973060235 8.4634881176973060235 y final -7.4747924326362449321 7.4747924326362449321 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634881176973060235 8.4634881176973060235 y final -7.4747924326362449321 7.4747924326362449321 z final -6.0350644060331157803 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634881176973060235 8.4634881176973060235 y final -7.4747924326362449321 7.4747924326362449321 z final -6.0350644060331157803 6.0350644060331157803 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634881176973060235 8.4634881176973060235 y final -7.4747924326362449321 7.4747924326362449321 z final -6.0350644060331157803 6.0350644060331157803 xy final -0.0028342372394253604814 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634881176973060235 8.4634881176973060235 y final -7.4747924326362449321 7.4747924326362449321 z final -6.0350644060331157803 6.0350644060331157803 xy final -0.0028342372394253604814 xz final -0.25864969943050858392 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634881176973060235 8.4634881176973060235 y final -7.4747924326362449321 7.4747924326362449321 z final -6.0350644060331157803 6.0350644060331157803 xy final -0.0028342372394253604814 xz final -0.25864969943050858392 yz final -0.0020656764831545816781 remap Changing box ... triclinic box = (-8.4634881 -7.4729261 -6.0335575) to (8.4634881 7.4729261 6.0335575) with tilt (-0.0028335296 -0.25858512 -0.0020651607) triclinic box = (-8.4634881 -7.4747924 -6.0335575) to (8.4634881 7.4747924 6.0335575) with tilt (-0.0028335296 -0.25858512 -0.0020651607) triclinic box = (-8.4634881 -7.4747924 -6.0350644) to (8.4634881 7.4747924 6.0350644) with tilt (-0.0028335296 -0.25858512 -0.0020651607) triclinic box = (-8.4634881 -7.4747924 -6.0350644) to (8.4634881 7.4747924 6.0350644) with tilt (-0.0028342372 -0.25858512 -0.0020651607) triclinic box = (-8.4634881 -7.4747924 -6.0350644) to (8.4634881 7.4747924 6.0350644) with tilt (-0.0028342372 -0.2586497 -0.0020651607) triclinic box = (-8.4634881 -7.4747924 -6.0350644) to (8.4634881 7.4747924 6.0350644) with tilt (-0.0028342372 -0.2586497 -0.0020656765) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159919 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020929602 estimated relative force accuracy = 6.3028876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.026584085 -3.8204128 -11110.811 -10494.337 -12156.621 127.19821 -482.89825 110.13189 -88.100814 -10965.518 -10357.106 -11997.652 125.53488 -476.58352 108.69173 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88848 ave 88848 max 88848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88848 Ave neighs/atom = 411.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4656013481886169814 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4656013481886169814 8.4656013481886169814 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4656013481886169814 8.4656013481886169814 y final -7.4766587977879650495 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4656013481886169814 8.4656013481886169814 y final -7.4766587977879650495 7.4766587977879650495 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4656013481886169814 8.4656013481886169814 y final -7.4766587977879650495 7.4766587977879650495 z final -6.036571288531501267 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4656013481886169814 8.4656013481886169814 y final -7.4766587977879650495 7.4766587977879650495 z final -6.036571288531501267 6.036571288531501267 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4656013481886169814 8.4656013481886169814 y final -7.4766587977879650495 7.4766587977879650495 z final -6.036571288531501267 6.036571288531501267 xy final -0.0028349449141418210998 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4656013481886169814 8.4656013481886169814 y final -7.4766587977879650495 7.4766587977879650495 z final -6.036571288531501267 6.036571288531501267 xy final -0.0028349449141418210998 xz final -0.25871428112824407242 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4656013481886169814 8.4656013481886169814 y final -7.4766587977879650495 7.4766587977879650495 z final -6.036571288531501267 6.036571288531501267 xy final -0.0028349449141418210998 xz final -0.25871428112824407242 yz final -0.0020661922575573666086 remap Changing box ... triclinic box = (-8.4656013 -7.4747924 -6.0350644) to (8.4656013 7.4747924 6.0350644) with tilt (-0.0028342372 -0.2586497 -0.0020656765) triclinic box = (-8.4656013 -7.4766588 -6.0350644) to (8.4656013 7.4766588 6.0350644) with tilt (-0.0028342372 -0.2586497 -0.0020656765) triclinic box = (-8.4656013 -7.4766588 -6.0365713) to (8.4656013 7.4766588 6.0365713) with tilt (-0.0028342372 -0.2586497 -0.0020656765) triclinic box = (-8.4656013 -7.4766588 -6.0365713) to (8.4656013 7.4766588 6.0365713) with tilt (-0.0028349449 -0.2586497 -0.0020656765) triclinic box = (-8.4656013 -7.4766588 -6.0365713) to (8.4656013 7.4766588 6.0365713) with tilt (-0.0028349449 -0.25871428 -0.0020656765) triclinic box = (-8.4656013 -7.4766588 -6.0365713) to (8.4656013 7.4766588 6.0365713) with tilt (-0.0028349449 -0.25871428 -0.0020661923) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29158685 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020943859 estimated relative force accuracy = 6.3071808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.031976645 -3.8203354 -11841.473 -11223.42 -12887.047 127.11913 -483.51081 109.89673 -88.099028 -11686.625 -11076.655 -12718.526 125.45683 -477.18807 108.45964 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88794 ave 88794 max 88794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88794 Ave neighs/atom = 411.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4677145786799261629 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4677145786799261629 8.4677145786799261629 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4677145786799261629 8.4677145786799261629 y final -7.4785251629396833906 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4677145786799261629 8.4677145786799261629 y final -7.4785251629396833906 7.4785251629396833906 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4677145786799261629 8.4677145786799261629 y final -7.4785251629396833906 7.4785251629396833906 z final -6.0380781710298858656 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4677145786799261629 8.4677145786799261629 y final -7.4785251629396833906 7.4785251629396833906 z final -6.0380781710298858656 6.0380781710298858656 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4677145786799261629 8.4677145786799261629 y final -7.4785251629396833906 7.4785251629396833906 z final -6.0380781710298858656 6.0380781710298858656 xy final -0.0028356525888582817183 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4677145786799261629 8.4677145786799261629 y final -7.4785251629396833906 7.4785251629396833906 z final -6.0380781710298858656 6.0380781710298858656 xy final -0.0028356525888582817183 xz final -0.2587788628259795054 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4677145786799261629 8.4677145786799261629 y final -7.4785251629396833906 7.4785251629396833906 z final -6.0380781710298858656 6.0380781710298858656 xy final -0.0028356525888582817183 xz final -0.2587788628259795054 yz final -0.0020667080319601515391 remap Changing box ... triclinic box = (-8.4677146 -7.4766588 -6.0365713) to (8.4677146 7.4766588 6.0365713) with tilt (-0.0028349449 -0.25871428 -0.0020661923) triclinic box = (-8.4677146 -7.4785252 -6.0365713) to (8.4677146 7.4785252 6.0365713) with tilt (-0.0028349449 -0.25871428 -0.0020661923) triclinic box = (-8.4677146 -7.4785252 -6.0380782) to (8.4677146 7.4785252 6.0380782) with tilt (-0.0028349449 -0.25871428 -0.0020661923) triclinic box = (-8.4677146 -7.4785252 -6.0380782) to (8.4677146 7.4785252 6.0380782) with tilt (-0.0028356526 -0.25871428 -0.0020661923) triclinic box = (-8.4677146 -7.4785252 -6.0380782) to (8.4677146 7.4785252 6.0380782) with tilt (-0.0028356526 -0.25877886 -0.0020661923) triclinic box = (-8.4677146 -7.4785252 -6.0380782) to (8.4677146 7.4785252 6.0380782) with tilt (-0.0028356526 -0.25877886 -0.002066708) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29157452 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020958123 estimated relative force accuracy = 6.3114766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.037367952 -3.8202519 -12571.179 -11951.333 -13616.756 127.00256 -484.17122 110.15803 -88.097102 -12406.789 -11795.049 -13438.693 125.34179 -477.83984 108.71752 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88722 ave 88722 max 88722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88722 Ave neighs/atom = 410.75 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4698278091712371207 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4698278091712371207 8.4698278091712371207 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4698278091712371207 8.4698278091712371207 y final -7.480391528091403508 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4698278091712371207 8.4698278091712371207 y final -7.480391528091403508 7.480391528091403508 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4698278091712371207 8.4698278091712371207 y final -7.480391528091403508 7.480391528091403508 z final -6.0395850535282713523 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4698278091712371207 8.4698278091712371207 y final -7.480391528091403508 7.480391528091403508 z final -6.0395850535282713523 6.0395850535282713523 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4698278091712371207 8.4698278091712371207 y final -7.480391528091403508 7.480391528091403508 z final -6.0395850535282713523 6.0395850535282713523 xy final -0.0028363602635747427703 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4698278091712371207 8.4698278091712371207 y final -7.480391528091403508 7.480391528091403508 z final -6.0395850535282713523 6.0395850535282713523 xy final -0.0028363602635747427703 xz final -0.2588434445237149939 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4698278091712371207 8.4698278091712371207 y final -7.480391528091403508 7.480391528091403508 z final -6.0395850535282713523 6.0395850535282713523 xy final -0.0028363602635747427703 xz final -0.2588434445237149939 yz final -0.0020672238063629369033 remap Changing box ... triclinic box = (-8.4698278 -7.4785252 -6.0380782) to (8.4698278 7.4785252 6.0380782) with tilt (-0.0028356526 -0.25877886 -0.002066708) triclinic box = (-8.4698278 -7.4803915 -6.0380782) to (8.4698278 7.4803915 6.0380782) with tilt (-0.0028356526 -0.25877886 -0.002066708) triclinic box = (-8.4698278 -7.4803915 -6.0395851) to (8.4698278 7.4803915 6.0395851) with tilt (-0.0028356526 -0.25877886 -0.002066708) triclinic box = (-8.4698278 -7.4803915 -6.0395851) to (8.4698278 7.4803915 6.0395851) with tilt (-0.0028363603 -0.25877886 -0.002066708) triclinic box = (-8.4698278 -7.4803915 -6.0395851) to (8.4698278 7.4803915 6.0395851) with tilt (-0.0028363603 -0.25884344 -0.002066708) triclinic box = (-8.4698278 -7.4803915 -6.0395851) to (8.4698278 7.4803915 6.0395851) with tilt (-0.0028363603 -0.25884344 -0.0020672238) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29156218 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020972396 estimated relative force accuracy = 6.3157748e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.042760694 -3.8201648 -13300.271 -12678.991 -14345.965 127.32575 -484.89527 110.2447 -88.095093 -13126.347 -12513.191 -14158.367 125.66075 -478.55442 108.80306 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88686 ave 88686 max 88686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88686 Ave neighs/atom = 410.58333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4719410396625480786 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4719410396625480786 8.4719410396625480786 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4719410396625480786 8.4719410396625480786 y final -7.4822578932431236254 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4719410396625480786 8.4719410396625480786 y final -7.4822578932431236254 7.4822578932431236254 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4719410396625480786 8.4719410396625480786 y final -7.4822578932431236254 7.4822578932431236254 z final -6.0410919360266577272 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4719410396625480786 8.4719410396625480786 y final -7.4822578932431236254 7.4822578932431236254 z final -6.0410919360266577272 6.0410919360266577272 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4719410396625480786 8.4719410396625480786 y final -7.4822578932431236254 7.4822578932431236254 z final -6.0410919360266577272 6.0410919360266577272 xy final -0.0028370679382912038224 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4719410396625480786 8.4719410396625480786 y final -7.4822578932431236254 7.4822578932431236254 z final -6.0410919360266577272 6.0410919360266577272 xy final -0.0028370679382912038224 xz final -0.25890802622145042688 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4719410396625480786 8.4719410396625480786 y final -7.4822578932431236254 7.4822578932431236254 z final -6.0410919360266577272 6.0410919360266577272 xy final -0.0028370679382912038224 xz final -0.25890802622145042688 yz final -0.0020677395807657222675 remap Changing box ... triclinic box = (-8.471941 -7.4803915 -6.0395851) to (8.471941 7.4803915 6.0395851) with tilt (-0.0028363603 -0.25884344 -0.0020672238) triclinic box = (-8.471941 -7.4822579 -6.0395851) to (8.471941 7.4822579 6.0395851) with tilt (-0.0028363603 -0.25884344 -0.0020672238) triclinic box = (-8.471941 -7.4822579 -6.0410919) to (8.471941 7.4822579 6.0410919) with tilt (-0.0028363603 -0.25884344 -0.0020672238) triclinic box = (-8.471941 -7.4822579 -6.0410919) to (8.471941 7.4822579 6.0410919) with tilt (-0.0028370679 -0.25884344 -0.0020672238) triclinic box = (-8.471941 -7.4822579 -6.0410919) to (8.471941 7.4822579 6.0410919) with tilt (-0.0028370679 -0.25890803 -0.0020672238) triclinic box = (-8.471941 -7.4822579 -6.0410919) to (8.471941 7.4822579 6.0410919) with tilt (-0.0028370679 -0.25890803 -0.0020677396) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29154985 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020986678 estimated relative force accuracy = 6.3200756e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.04815389 -3.8200734 -14028.826 -13406.288 -15074.47 127.35806 -485.59886 110.26783 -88.092986 -13845.375 -13230.978 -14877.345 125.69263 -479.24881 108.82589 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88668 ave 88668 max 88668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88668 Ave neighs/atom = 410.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4740542701538554837 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4740542701538554837 8.4740542701538554837 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4740542701538554837 8.4740542701538554837 y final -7.4841242583948419664 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4740542701538554837 8.4740542701538554837 y final -7.4841242583948419664 7.4841242583948419664 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4740542701538554837 8.4740542701538554837 y final -7.4841242583948419664 7.4841242583948419664 z final -6.0425988185250423257 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4740542701538554837 8.4740542701538554837 y final -7.4841242583948419664 7.4841242583948419664 z final -6.0425988185250423257 6.0425988185250423257 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4740542701538554837 8.4740542701538554837 y final -7.4841242583948419664 7.4841242583948419664 z final -6.0425988185250423257 6.0425988185250423257 xy final -0.0028377756130076640072 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4740542701538554837 8.4740542701538554837 y final -7.4841242583948419664 7.4841242583948419664 z final -6.0425988185250423257 6.0425988185250423257 xy final -0.0028377756130076640072 xz final -0.25897260791918585987 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4740542701538554837 8.4740542701538554837 y final -7.4841242583948419664 7.4841242583948419664 z final -6.0425988185250423257 6.0425988185250423257 xy final -0.0028377756130076640072 xz final -0.25897260791918585987 yz final -0.002068255355168507198 remap Changing box ... triclinic box = (-8.4740543 -7.4822579 -6.0410919) to (8.4740543 7.4822579 6.0410919) with tilt (-0.0028370679 -0.25890803 -0.0020677396) triclinic box = (-8.4740543 -7.4841243 -6.0410919) to (8.4740543 7.4841243 6.0410919) with tilt (-0.0028370679 -0.25890803 -0.0020677396) triclinic box = (-8.4740543 -7.4841243 -6.0425988) to (8.4740543 7.4841243 6.0425988) with tilt (-0.0028370679 -0.25890803 -0.0020677396) triclinic box = (-8.4740543 -7.4841243 -6.0425988) to (8.4740543 7.4841243 6.0425988) with tilt (-0.0028377756 -0.25890803 -0.0020677396) triclinic box = (-8.4740543 -7.4841243 -6.0425988) to (8.4740543 7.4841243 6.0425988) with tilt (-0.0028377756 -0.25897261 -0.0020677396) triclinic box = (-8.4740543 -7.4841243 -6.0425988) to (8.4740543 7.4841243 6.0425988) with tilt (-0.0028377756 -0.25897261 -0.0020682554) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29153751 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021000967 estimated relative force accuracy = 6.3243789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.053547701 -3.8199766 -14756.672 -14132.818 -15802.184 127.40564 -486.37847 110.29622 -88.090753 -14563.702 -13948.007 -15595.543 125.73959 -480.01823 108.85391 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88632 ave 88632 max 88632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88632 Ave neighs/atom = 410.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4761675006451664416 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4761675006451664416 8.4761675006451664416 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4761675006451664416 8.4761675006451664416 y final -7.4859906235465620838 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4761675006451664416 8.4761675006451664416 y final -7.4859906235465620838 7.4859906235465620838 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4761675006451664416 8.4761675006451664416 y final -7.4859906235465620838 7.4859906235465620838 z final -6.0441057010234278124 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4761675006451664416 8.4761675006451664416 y final -7.4859906235465620838 7.4859906235465620838 z final -6.0441057010234278124 6.0441057010234278124 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4761675006451664416 8.4761675006451664416 y final -7.4859906235465620838 7.4859906235465620838 z final -6.0441057010234278124 6.0441057010234278124 xy final -0.0028384832877241250593 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4761675006451664416 8.4761675006451664416 y final -7.4859906235465620838 7.4859906235465620838 z final -6.0441057010234278124 6.0441057010234278124 xy final -0.0028384832877241250593 xz final -0.25903718961692134837 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4761675006451664416 8.4761675006451664416 y final -7.4859906235465620838 7.4859906235465620838 z final -6.0441057010234278124 6.0441057010234278124 xy final -0.0028384832877241250593 xz final -0.25903718961692134837 yz final -0.0020687711295712925622 remap Changing box ... triclinic box = (-8.4761675 -7.4841243 -6.0425988) to (8.4761675 7.4841243 6.0425988) with tilt (-0.0028377756 -0.25897261 -0.0020682554) triclinic box = (-8.4761675 -7.4859906 -6.0425988) to (8.4761675 7.4859906 6.0425988) with tilt (-0.0028377756 -0.25897261 -0.0020682554) triclinic box = (-8.4761675 -7.4859906 -6.0441057) to (8.4761675 7.4859906 6.0441057) with tilt (-0.0028377756 -0.25897261 -0.0020682554) triclinic box = (-8.4761675 -7.4859906 -6.0441057) to (8.4761675 7.4859906 6.0441057) with tilt (-0.0028384833 -0.25897261 -0.0020682554) triclinic box = (-8.4761675 -7.4859906 -6.0441057) to (8.4761675 7.4859906 6.0441057) with tilt (-0.0028384833 -0.25903719 -0.0020682554) triclinic box = (-8.4761675 -7.4859906 -6.0441057) to (8.4761675 7.4859906 6.0441057) with tilt (-0.0028384833 -0.25903719 -0.0020687711) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29152518 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021015265 estimated relative force accuracy = 6.3286847e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.058941542 -3.8198758 -15483.86 -14858.785 -16529.279 127.45647 -487.11996 110.36019 -88.08843 -15281.381 -14664.481 -16313.13 125.78976 -480.75002 108.91704 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88560 ave 88560 max 88560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88560 Ave neighs/atom = 410 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4782807311364756231 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4782807311364756231 8.4782807311364756231 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4782807311364756231 8.4782807311364756231 y final -7.4878569886982804249 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4782807311364756231 8.4782807311364756231 y final -7.4878569886982804249 7.4878569886982804249 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4782807311364756231 8.4782807311364756231 y final -7.4878569886982804249 7.4878569886982804249 z final -6.0456125835218124109 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4782807311364756231 8.4782807311364756231 y final -7.4878569886982804249 7.4878569886982804249 z final -6.0456125835218124109 6.0456125835218124109 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4782807311364756231 8.4782807311364756231 y final -7.4878569886982804249 7.4878569886982804249 z final -6.0456125835218124109 6.0456125835218124109 xy final -0.002839190962440585244 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4782807311364756231 8.4782807311364756231 y final -7.4878569886982804249 7.4878569886982804249 z final -6.0456125835218124109 6.0456125835218124109 xy final -0.002839190962440585244 xz final -0.25910177131465678135 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4782807311364756231 8.4782807311364756231 y final -7.4878569886982804249 7.4878569886982804249 z final -6.0456125835218124109 6.0456125835218124109 xy final -0.002839190962440585244 xz final -0.25910177131465678135 yz final -0.0020692869039740774927 remap Changing box ... triclinic box = (-8.4782807 -7.4859906 -6.0441057) to (8.4782807 7.4859906 6.0441057) with tilt (-0.0028384833 -0.25903719 -0.0020687711) triclinic box = (-8.4782807 -7.487857 -6.0441057) to (8.4782807 7.487857 6.0441057) with tilt (-0.0028384833 -0.25903719 -0.0020687711) triclinic box = (-8.4782807 -7.487857 -6.0456126) to (8.4782807 7.487857 6.0456126) with tilt (-0.0028384833 -0.25903719 -0.0020687711) triclinic box = (-8.4782807 -7.487857 -6.0456126) to (8.4782807 7.487857 6.0456126) with tilt (-0.002839191 -0.25903719 -0.0020687711) triclinic box = (-8.4782807 -7.487857 -6.0456126) to (8.4782807 7.487857 6.0456126) with tilt (-0.002839191 -0.25910177 -0.0020687711) triclinic box = (-8.4782807 -7.487857 -6.0456126) to (8.4782807 7.487857 6.0456126) with tilt (-0.002839191 -0.25910177 -0.0020692869) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29151285 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021029572 estimated relative force accuracy = 6.332993e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.064335539 -3.8197697 -16210.289 -15583.943 -17255.663 127.47762 -487.87951 110.39155 -88.085983 -15998.311 -15380.156 -17030.016 125.81063 -481.49964 108.94799 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88560 ave 88560 max 88560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88560 Ave neighs/atom = 410 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4803939616277865809 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4803939616277865809 8.4803939616277865809 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4803939616277865809 8.4803939616277865809 y final -7.4897233538499996541 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4803939616277865809 8.4803939616277865809 y final -7.4897233538499996541 7.4897233538499996541 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4803939616277865809 8.4803939616277865809 y final -7.4897233538499996541 7.4897233538499996541 z final -6.0471194660201978976 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4803939616277865809 8.4803939616277865809 y final -7.4897233538499996541 7.4897233538499996541 z final -6.0471194660201978976 6.0471194660201978976 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4803939616277865809 8.4803939616277865809 y final -7.4897233538499996541 7.4897233538499996541 z final -6.0471194660201978976 6.0471194660201978976 xy final -0.0028398986371570462961 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4803939616277865809 8.4803939616277865809 y final -7.4897233538499996541 7.4897233538499996541 z final -6.0471194660201978976 6.0471194660201978976 xy final -0.0028398986371570462961 xz final -0.25916635301239226985 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4803939616277865809 8.4803939616277865809 y final -7.4897233538499996541 7.4897233538499996541 z final -6.0471194660201978976 6.0471194660201978976 xy final -0.0028398986371570462961 xz final -0.25916635301239226985 yz final -0.0020698026783768628568 remap Changing box ... triclinic box = (-8.480394 -7.487857 -6.0456126) to (8.480394 7.487857 6.0456126) with tilt (-0.002839191 -0.25910177 -0.0020692869) triclinic box = (-8.480394 -7.4897234 -6.0456126) to (8.480394 7.4897234 6.0456126) with tilt (-0.002839191 -0.25910177 -0.0020692869) triclinic box = (-8.480394 -7.4897234 -6.0471195) to (8.480394 7.4897234 6.0471195) with tilt (-0.002839191 -0.25910177 -0.0020692869) triclinic box = (-8.480394 -7.4897234 -6.0471195) to (8.480394 7.4897234 6.0471195) with tilt (-0.0028398986 -0.25910177 -0.0020692869) triclinic box = (-8.480394 -7.4897234 -6.0471195) to (8.480394 7.4897234 6.0471195) with tilt (-0.0028398986 -0.25916635 -0.0020692869) triclinic box = (-8.480394 -7.4897234 -6.0471195) to (8.480394 7.4897234 6.0471195) with tilt (-0.0028398986 -0.25916635 -0.0020698027) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29150052 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021043886 estimated relative force accuracy = 6.3373039e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.069730125 -3.8196572 -16935.899 -16308.414 -17980.235 127.52026 -488.27331 110.39418 -88.083389 -16714.433 -16095.153 -17745.112 125.85272 -481.88829 108.95059 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88542 ave 88542 max 88542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88542 Ave neighs/atom = 409.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4825071921190975388 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4825071921190975388 8.4825071921190975388 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4825071921190975388 8.4825071921190975388 y final -7.4915897190017197715 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4825071921190975388 8.4825071921190975388 y final -7.4915897190017197715 7.4915897190017197715 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4825071921190975388 8.4825071921190975388 y final -7.4915897190017197715 7.4915897190017197715 z final -6.0486263485185833844 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4825071921190975388 8.4825071921190975388 y final -7.4915897190017197715 7.4915897190017197715 z final -6.0486263485185833844 6.0486263485185833844 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4825071921190975388 8.4825071921190975388 y final -7.4915897190017197715 7.4915897190017197715 z final -6.0486263485185833844 6.0486263485185833844 xy final -0.0028406063118735073482 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4825071921190975388 8.4825071921190975388 y final -7.4915897190017197715 7.4915897190017197715 z final -6.0486263485185833844 6.0486263485185833844 xy final -0.0028406063118735073482 xz final -0.25923093471012775835 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4825071921190975388 8.4825071921190975388 y final -7.4915897190017197715 7.4915897190017197715 z final -6.0486263485185833844 6.0486263485185833844 xy final -0.0028406063118735073482 xz final -0.25923093471012775835 yz final -0.002070318452779648221 remap Changing box ... triclinic box = (-8.4825072 -7.4897234 -6.0471195) to (8.4825072 7.4897234 6.0471195) with tilt (-0.0028398986 -0.25916635 -0.0020698027) triclinic box = (-8.4825072 -7.4915897 -6.0471195) to (8.4825072 7.4915897 6.0471195) with tilt (-0.0028398986 -0.25916635 -0.0020698027) triclinic box = (-8.4825072 -7.4915897 -6.0486263) to (8.4825072 7.4915897 6.0486263) with tilt (-0.0028398986 -0.25916635 -0.0020698027) triclinic box = (-8.4825072 -7.4915897 -6.0486263) to (8.4825072 7.4915897 6.0486263) with tilt (-0.0028406063 -0.25916635 -0.0020698027) triclinic box = (-8.4825072 -7.4915897 -6.0486263) to (8.4825072 7.4915897 6.0486263) with tilt (-0.0028406063 -0.25923093 -0.0020698027) triclinic box = (-8.4825072 -7.4915897 -6.0486263) to (8.4825072 7.4915897 6.0486263) with tilt (-0.0028406063 -0.25923093 -0.0020703185) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29148818 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002105821 estimated relative force accuracy = 6.3416173e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.075125134 -3.8195403 -17660.913 -17032.018 -18704.58 127.54072 -488.87169 110.30007 -88.080693 -17429.966 -16809.295 -18459.986 125.8729 -482.47884 108.85771 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88488 ave 88488 max 88488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88488 Ave neighs/atom = 409.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4846204226104067203 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4846204226104067203 8.4846204226104067203 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4846204226104067203 8.4846204226104067203 y final -7.4934560841534381126 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4846204226104067203 8.4846204226104067203 y final -7.4934560841534381126 7.4934560841534381126 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4846204226104067203 8.4846204226104067203 y final -7.4934560841534381126 7.4934560841534381126 z final -6.0501332310169679829 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4846204226104067203 8.4846204226104067203 y final -7.4934560841534381126 7.4934560841534381126 z final -6.0501332310169679829 6.0501332310169679829 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4846204226104067203 8.4846204226104067203 y final -7.4934560841534381126 7.4934560841534381126 z final -6.0501332310169679829 6.0501332310169679829 xy final -0.0028413139865899679666 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4846204226104067203 8.4846204226104067203 y final -7.4934560841534381126 7.4934560841534381126 z final -6.0501332310169679829 6.0501332310169679829 xy final -0.0028413139865899679666 xz final -0.25929551640786313582 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4846204226104067203 8.4846204226104067203 y final -7.4934560841534381126 7.4934560841534381126 z final -6.0501332310169679829 6.0501332310169679829 xy final -0.0028413139865899679666 xz final -0.25929551640786313582 yz final -0.0020708342271824331515 remap Changing box ... triclinic box = (-8.4846204 -7.4915897 -6.0486263) to (8.4846204 7.4915897 6.0486263) with tilt (-0.0028406063 -0.25923093 -0.0020703185) triclinic box = (-8.4846204 -7.4934561 -6.0486263) to (8.4846204 7.4934561 6.0486263) with tilt (-0.0028406063 -0.25923093 -0.0020703185) triclinic box = (-8.4846204 -7.4934561 -6.0501332) to (8.4846204 7.4934561 6.0501332) with tilt (-0.0028406063 -0.25923093 -0.0020703185) triclinic box = (-8.4846204 -7.4934561 -6.0501332) to (8.4846204 7.4934561 6.0501332) with tilt (-0.002841314 -0.25923093 -0.0020703185) triclinic box = (-8.4846204 -7.4934561 -6.0501332) to (8.4846204 7.4934561 6.0501332) with tilt (-0.002841314 -0.25929552 -0.0020703185) triclinic box = (-8.4846204 -7.4934561 -6.0501332) to (8.4846204 7.4934561 6.0501332) with tilt (-0.002841314 -0.25929552 -0.0020708342) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29147585 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021072541 estimated relative force accuracy = 6.3459331e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.080519551 -3.819417 -18385.103 -17754.357 -19428.184 127.5878 -489.54958 110.42794 -88.077849 -18144.686 -17522.188 -19174.127 125.91937 -483.14787 108.98391 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88452 ave 88452 max 88452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88452 Ave neighs/atom = 409.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4867336531017176782 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4867336531017176782 8.4867336531017176782 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4867336531017176782 8.4867336531017176782 y final -7.49532244930515823 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4867336531017176782 8.4867336531017176782 y final -7.49532244930515823 7.49532244930515823 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4867336531017176782 8.4867336531017176782 y final -7.49532244930515823 7.49532244930515823 z final -6.0516401135153543578 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4867336531017176782 8.4867336531017176782 y final -7.49532244930515823 7.49532244930515823 z final -6.0516401135153543578 6.0516401135153543578 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4867336531017176782 8.4867336531017176782 y final -7.49532244930515823 7.49532244930515823 z final -6.0516401135153543578 6.0516401135153543578 xy final -0.002842021661306428585 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4867336531017176782 8.4867336531017176782 y final -7.49532244930515823 7.49532244930515823 z final -6.0516401135153543578 6.0516401135153543578 xy final -0.002842021661306428585 xz final -0.25936009810559862432 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4867336531017176782 8.4867336531017176782 y final -7.49532244930515823 7.49532244930515823 z final -6.0516401135153543578 6.0516401135153543578 xy final -0.002842021661306428585 xz final -0.25936009810559862432 yz final -0.0020713500015852185157 remap Changing box ... triclinic box = (-8.4867337 -7.4934561 -6.0501332) to (8.4867337 7.4934561 6.0501332) with tilt (-0.002841314 -0.25929552 -0.0020708342) triclinic box = (-8.4867337 -7.4953224 -6.0501332) to (8.4867337 7.4953224 6.0501332) with tilt (-0.002841314 -0.25929552 -0.0020708342) triclinic box = (-8.4867337 -7.4953224 -6.0516401) to (8.4867337 7.4953224 6.0516401) with tilt (-0.002841314 -0.25929552 -0.0020708342) triclinic box = (-8.4867337 -7.4953224 -6.0516401) to (8.4867337 7.4953224 6.0516401) with tilt (-0.0028420217 -0.25929552 -0.0020708342) triclinic box = (-8.4867337 -7.4953224 -6.0516401) to (8.4867337 7.4953224 6.0516401) with tilt (-0.0028420217 -0.2593601 -0.0020708342) triclinic box = (-8.4867337 -7.4953224 -6.0516401) to (8.4867337 7.4953224 6.0516401) with tilt (-0.0028420217 -0.2593601 -0.00207135) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29146352 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021086881 estimated relative force accuracy = 6.3502516e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.085915209 -3.8192913 -19108.769 -18476.619 -20151.682 127.64062 -490.31495 110.51083 -88.074949 -18858.889 -18235.005 -19888.164 125.97149 -483.90323 109.06571 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88398 ave 88398 max 88398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88398 Ave neighs/atom = 409.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.488846883593028636 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.488846883593028636 8.488846883593028636 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.488846883593028636 8.488846883593028636 y final -7.4971888144568783474 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.488846883593028636 8.488846883593028636 y final -7.4971888144568783474 7.4971888144568783474 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.488846883593028636 8.488846883593028636 y final -7.4971888144568783474 7.4971888144568783474 z final -6.0531469960137398445 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.488846883593028636 8.488846883593028636 y final -7.4971888144568783474 7.4971888144568783474 z final -6.0531469960137398445 6.0531469960137398445 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.488846883593028636 8.488846883593028636 y final -7.4971888144568783474 7.4971888144568783474 z final -6.0531469960137398445 6.0531469960137398445 xy final -0.0028427293360228896371 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.488846883593028636 8.488846883593028636 y final -7.4971888144568783474 7.4971888144568783474 z final -6.0531469960137398445 6.0531469960137398445 xy final -0.0028427293360228896371 xz final -0.25942467980333411282 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.488846883593028636 8.488846883593028636 y final -7.4971888144568783474 7.4971888144568783474 z final -6.0531469960137398445 6.0531469960137398445 xy final -0.0028427293360228896371 xz final -0.25942467980333411282 yz final -0.0020718657759880038799 remap Changing box ... triclinic box = (-8.4888469 -7.4953224 -6.0516401) to (8.4888469 7.4953224 6.0516401) with tilt (-0.0028420217 -0.2593601 -0.00207135) triclinic box = (-8.4888469 -7.4971888 -6.0516401) to (8.4888469 7.4971888 6.0516401) with tilt (-0.0028420217 -0.2593601 -0.00207135) triclinic box = (-8.4888469 -7.4971888 -6.053147) to (8.4888469 7.4971888 6.053147) with tilt (-0.0028420217 -0.2593601 -0.00207135) triclinic box = (-8.4888469 -7.4971888 -6.053147) to (8.4888469 7.4971888 6.053147) with tilt (-0.0028427293 -0.2593601 -0.00207135) triclinic box = (-8.4888469 -7.4971888 -6.053147) to (8.4888469 7.4971888 6.053147) with tilt (-0.0028427293 -0.25942468 -0.00207135) triclinic box = (-8.4888469 -7.4971888 -6.053147) to (8.4888469 7.4971888 6.053147) with tilt (-0.0028427293 -0.25942468 -0.0020718658) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2914512 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021101229 estimated relative force accuracy = 6.3545725e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.091311917 -3.8191553 -19830.278 -19196.76 -20873.753 127.51168 -490.9709 110.2649 -88.071813 -19570.963 -18945.73 -20600.793 125.84424 -484.55061 108.82299 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88236 ave 88236 max 88236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88236 Ave neighs/atom = 408.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4909601140843378175 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4909601140843378175 8.4909601140843378175 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4909601140843378175 8.4909601140843378175 y final -7.4990551796085966885 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4909601140843378175 8.4909601140843378175 y final -7.4990551796085966885 7.4990551796085966885 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4909601140843378175 8.4909601140843378175 y final -7.4990551796085966885 7.4990551796085966885 z final -6.054653878512124443 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4909601140843378175 8.4909601140843378175 y final -7.4990551796085966885 7.4990551796085966885 z final -6.054653878512124443 6.054653878512124443 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4909601140843378175 8.4909601140843378175 y final -7.4990551796085966885 7.4990551796085966885 z final -6.054653878512124443 6.054653878512124443 xy final -0.0028434370107393502555 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4909601140843378175 8.4909601140843378175 y final -7.4990551796085966885 7.4990551796085966885 z final -6.054653878512124443 6.054653878512124443 xy final -0.0028434370107393502555 xz final -0.2594892615010695458 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4909601140843378175 8.4909601140843378175 y final -7.4990551796085966885 7.4990551796085966885 z final -6.054653878512124443 6.054653878512124443 xy final -0.0028434370107393502555 xz final -0.2594892615010695458 yz final -0.0020723815503907883767 remap Changing box ... triclinic box = (-8.4909601 -7.4971888 -6.053147) to (8.4909601 7.4971888 6.053147) with tilt (-0.0028427293 -0.25942468 -0.0020718658) triclinic box = (-8.4909601 -7.4990552 -6.053147) to (8.4909601 7.4990552 6.053147) with tilt (-0.0028427293 -0.25942468 -0.0020718658) triclinic box = (-8.4909601 -7.4990552 -6.0546539) to (8.4909601 7.4990552 6.0546539) with tilt (-0.0028427293 -0.25942468 -0.0020718658) triclinic box = (-8.4909601 -7.4990552 -6.0546539) to (8.4909601 7.4990552 6.0546539) with tilt (-0.002843437 -0.25942468 -0.0020718658) triclinic box = (-8.4909601 -7.4990552 -6.0546539) to (8.4909601 7.4990552 6.0546539) with tilt (-0.002843437 -0.25948926 -0.0020718658) triclinic box = (-8.4909601 -7.4990552 -6.0546539) to (8.4909601 7.4990552 6.0546539) with tilt (-0.002843437 -0.25948926 -0.0020723816) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29143887 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021115586 estimated relative force accuracy = 6.3588959e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.096708009 -3.8190133 -20550.756 -19915.556 -21595.728 127.4318 -491.71143 110.61191 -88.06854 -20282.019 -19655.126 -21313.327 125.76541 -485.28145 109.16546 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 464.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88074 ave 88074 max 88074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88074 Ave neighs/atom = 407.75 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4930733445756487754 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4930733445756487754 8.4930733445756487754 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4930733445756487754 8.4930733445756487754 y final -7.5009215447603168059 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4930733445756487754 8.4930733445756487754 y final -7.5009215447603168059 7.5009215447603168059 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4930733445756487754 8.4930733445756487754 y final -7.5009215447603168059 7.5009215447603168059 z final -6.0561607610105099297 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4930733445756487754 8.4930733445756487754 y final -7.5009215447603168059 7.5009215447603168059 z final -6.0561607610105099297 6.0561607610105099297 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4930733445756487754 8.4930733445756487754 y final -7.5009215447603168059 7.5009215447603168059 z final -6.0561607610105099297 6.0561607610105099297 xy final -0.0028441446854558113076 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4930733445756487754 8.4930733445756487754 y final -7.5009215447603168059 7.5009215447603168059 z final -6.0561607610105099297 6.0561607610105099297 xy final -0.0028441446854558113076 xz final -0.2595538431988050343 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4930733445756487754 8.4930733445756487754 y final -7.5009215447603168059 7.5009215447603168059 z final -6.0561607610105099297 6.0561607610105099297 xy final -0.0028441446854558113076 xz final -0.2595538431988050343 yz final -0.0020728973247935737409 remap Changing box ... triclinic box = (-8.4930733 -7.4990552 -6.0546539) to (8.4930733 7.4990552 6.0546539) with tilt (-0.002843437 -0.25948926 -0.0020723816) triclinic box = (-8.4930733 -7.5009215 -6.0546539) to (8.4930733 7.5009215 6.0546539) with tilt (-0.002843437 -0.25948926 -0.0020723816) triclinic box = (-8.4930733 -7.5009215 -6.0561608) to (8.4930733 7.5009215 6.0561608) with tilt (-0.002843437 -0.25948926 -0.0020723816) triclinic box = (-8.4930733 -7.5009215 -6.0561608) to (8.4930733 7.5009215 6.0561608) with tilt (-0.0028441447 -0.25948926 -0.0020723816) triclinic box = (-8.4930733 -7.5009215 -6.0561608) to (8.4930733 7.5009215 6.0561608) with tilt (-0.0028441447 -0.25955384 -0.0020723816) triclinic box = (-8.4930733 -7.5009215 -6.0561608) to (8.4930733 7.5009215 6.0561608) with tilt (-0.0028441447 -0.25955384 -0.0020728973) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29142654 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021129951 estimated relative force accuracy = 6.3632219e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.10210421 -3.8188718 -21272.025 -20635.217 -22317.123 127.77299 -492.51955 110.55927 -88.065277 -20993.857 -20365.375 -22025.288 126.10213 -486.079 109.11351 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 415.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87966 ave 87966 max 87966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87966 Ave neighs/atom = 407.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4951865750669579569 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4951865750669579569 8.4951865750669579569 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4951865750669579569 8.4951865750669579569 y final -7.5027879099120351469 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4951865750669579569 8.4951865750669579569 y final -7.5027879099120351469 7.5027879099120351469 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4951865750669579569 8.4951865750669579569 y final -7.5027879099120351469 7.5027879099120351469 z final -6.0576676435088945283 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4951865750669579569 8.4951865750669579569 y final -7.5027879099120351469 7.5027879099120351469 z final -6.0576676435088945283 6.0576676435088945283 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4951865750669579569 8.4951865750669579569 y final -7.5027879099120351469 7.5027879099120351469 z final -6.0576676435088945283 6.0576676435088945283 xy final -0.0028448523601722714924 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4951865750669579569 8.4951865750669579569 y final -7.5027879099120351469 7.5027879099120351469 z final -6.0576676435088945283 6.0576676435088945283 xy final -0.0028448523601722714924 xz final -0.25961842489654041177 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4951865750669579569 8.4951865750669579569 y final -7.5027879099120351469 7.5027879099120351469 z final -6.0576676435088945283 6.0576676435088945283 xy final -0.0028448523601722714924 xz final -0.25961842489654041177 yz final -0.0020734130991963586714 remap Changing box ... triclinic box = (-8.4951866 -7.5009215 -6.0561608) to (8.4951866 7.5009215 6.0561608) with tilt (-0.0028441447 -0.25955384 -0.0020728973) triclinic box = (-8.4951866 -7.5027879 -6.0561608) to (8.4951866 7.5027879 6.0561608) with tilt (-0.0028441447 -0.25955384 -0.0020728973) triclinic box = (-8.4951866 -7.5027879 -6.0576676) to (8.4951866 7.5027879 6.0576676) with tilt (-0.0028441447 -0.25955384 -0.0020728973) triclinic box = (-8.4951866 -7.5027879 -6.0576676) to (8.4951866 7.5027879 6.0576676) with tilt (-0.0028448524 -0.25955384 -0.0020728973) triclinic box = (-8.4951866 -7.5027879 -6.0576676) to (8.4951866 7.5027879 6.0576676) with tilt (-0.0028448524 -0.25961842 -0.0020728973) triclinic box = (-8.4951866 -7.5027879 -6.0576676) to (8.4951866 7.5027879 6.0576676) with tilt (-0.0028448524 -0.25961842 -0.0020734131) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29141421 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021144324 estimated relative force accuracy = 6.3675504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.10750057 -3.8187257 -21992.791 -21354.635 -23037.576 127.77647 -493.2723 110.63395 -88.061908 -21705.197 -21075.387 -22736.319 126.10557 -486.82191 109.18721 Loop time of 3.4e-07 on 1 procs for 0 steps with 216 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87786 ave 87786 max 87786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87786 Ave neighs/atom = 406.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 214.18282037094004977 found at scale 0.99750000000000005329 at step number -10 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 8.4317896603276540901 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 8.4317896603276540901 y final -7.4467969553604538291 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 8.4317896603276540901 y final -7.4467969553604538291 7.4467969553604538291 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 8.4317896603276540901 y final -7.4467969553604538291 7.4467969553604538291 z final -6.0124611685573361441 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 8.4317896603276540901 y final -7.4467969553604538291 7.4467969553604538291 z final -6.0124611685573361441 6.0124611685573361441 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 8.4317896603276540901 y final -7.4467969553604538291 7.4467969553604538291 z final -6.0124611685573361441 6.0124611685573361441 xy final -0.0028236221186784490368 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 8.4317896603276540901 y final -7.4467969553604538291 7.4467969553604538291 z final -6.0124611685573361441 6.0124611685573361441 xy final -0.0028236221186784490368 xz final -0.25768097396447675607 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4317896603276540901 8.4317896603276540901 y final -7.4467969553604538291 7.4467969553604538291 z final -6.0124611685573361441 6.0124611685573361441 xy final -0.0028236221186784490368 xz final -0.25768097396447675607 yz final -0.0020579398671128042511 remap Changing box ... triclinic box = (-8.4317897 -7.5027879 -6.0576676) to (8.4317897 7.5027879 6.0576676) with tilt (-0.0028448524 -0.25961842 -0.0020734131) triclinic box = (-8.4317897 -7.446797 -6.0576676) to (8.4317897 7.446797 6.0576676) with tilt (-0.0028448524 -0.25961842 -0.0020734131) triclinic box = (-8.4317897 -7.446797 -6.0124612) to (8.4317897 7.446797 6.0124612) with tilt (-0.0028448524 -0.25961842 -0.0020734131) triclinic box = (-8.4317897 -7.446797 -6.0124612) to (8.4317897 7.446797 6.0124612) with tilt (-0.0028236221 -0.25961842 -0.0020734131) triclinic box = (-8.4317897 -7.446797 -6.0124612) to (8.4317897 7.446797 6.0124612) with tilt (-0.0028236221 -0.25768097 -0.0020734131) triclinic box = (-8.4317897 -7.446797 -6.0124612) to (8.4317897 7.446797 6.0124612) with tilt (-0.0028236221 -0.25768097 -0.0020579399) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178434 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020716762 estimated relative force accuracy = 6.2387914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.37 | 15.37 | 15.37 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0 -3.8209938 -66.737073 530.0622 -1114.3874 126.60476 -470.46201 109.59052 -88.114212 -65.86437 523.13071 -1099.8148 124.94919 -464.30991 108.15743 894 0 -3.8209982 -12.537659 6.0240373 39.707969 11.990235 -16.815563 6.0156311 -88.114312 -12.373707 5.9452626 39.188719 11.833442 -16.595671 5.9369663 Loop time of 0.117127 on 1 procs for 6 steps with 216 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1142116672329 -88.1143121384452 -88.1143121384452 Force two-norm initial, final = 61.492364 2.0711625 Force max component initial, final = 48.57262 1.5964112 Final line search alpha, max atom move = 5.5254486e-07 8.820888e-07 Iterations, force evaluations = 6 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040926 | 0.040926 | 0.040926 | 0.0 | 34.94 Bond | 0.0097764 | 0.0097764 | 0.0097764 | 0.0 | 8.35 Kspace | 0.024167 | 0.024167 | 0.024167 | 0.0 | 20.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043738 | 0.00043738 | 0.00043738 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9237e-05 | 1.9237e-05 | 1.9237e-05 | 0.0 | 0.02 Other | | 0.0418 | | | 35.69 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178626 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020715807 estimated relative force accuracy = 6.2385039e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 894 0.058244748 -3.8209982 -14.603414 1.4541918 36.715212 11.989419 -15.397531 6.0153891 -88.114312 -14.412449 1.4351757 36.235097 11.832637 -15.196182 5.9367275 1000 0.0023857111 -3.8211386 -4368.8694 -2566.1932 -4142.602 57.011679 -1200.0855 45.222258 -88.11755 -4311.7389 -2532.6358 -4088.4303 56.266153 -1184.3923 44.630899 1031 0.0007435116 -3.8211455 -4917.9864 -2472.9195 -4346.4473 57.075837 -1725.1987 45.254285 -88.11771 -4853.6752 -2440.5818 -4289.61 56.329472 -1702.6387 44.662507 Loop time of 0.467973 on 1 procs for 137 steps with 216 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.1143121355911 -88.1177076647285 -88.1177095757133 Force two-norm initial, final = 17.311766 0.22363548 Force max component initial, final = 1.3431558 0.017145785 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 137 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25617 | 0.25617 | 0.25617 | 0.0 | 54.74 Bond | 0.060118 | 0.060118 | 0.060118 | 0.0 | 12.85 Kspace | 0.14811 | 0.14811 | 0.14811 | 0.0 | 31.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027041 | 0.0027041 | 0.0027041 | 0.0 | 0.58 Output | 2.7723e-05 | 2.7723e-05 | 2.7723e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008374 | | | 0.18 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 4 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.431437580170381807 variable xhi_orig string $(xhi) variable xhi_orig string 8.431437580170381807 variable ylo_orig string $(ylo) variable ylo_orig string -7.448977451880558931 variable yhi_orig string $(yhi) variable yhi_orig string 7.448977451880558931 variable zlo_orig string $(zlo) variable zlo_orig string -6.0095710448776582524 variable zhi_orig string $(zhi) variable zhi_orig string 6.0095710448776582524 variable xy_orig string $(xy) variable xy_orig string -0.0012813557867193377596 variable xz_orig string $(xz) variable xz_orig string -0.26401430899337452463 variable yz_orig string $(yz) variable yz_orig string -0.00083794651771187489246 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.38928039226953004 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.38928039226953004 8.38928039226953004 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.38928039226953004 8.38928039226953004 y final -7.4117325646211558166 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.38928039226953004 8.38928039226953004 y final -7.4117325646211558166 7.4117325646211558166 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.38928039226953004 8.38928039226953004 y final -7.4117325646211558166 7.4117325646211558166 z final -5.9795231896532703431 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.38928039226953004 8.38928039226953004 y final -7.4117325646211558166 7.4117325646211558166 z final -5.9795231896532703431 5.9795231896532703431 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.38928039226953004 8.38928039226953004 y final -7.4117325646211558166 7.4117325646211558166 z final -5.9795231896532703431 5.9795231896532703431 xy final -0.0012749490077857410664 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.38928039226953004 8.38928039226953004 y final -7.4117325646211558166 7.4117325646211558166 z final -5.9795231896532703431 5.9795231896532703431 xy final -0.0012749490077857410664 xz final -0.26269423744840764146 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.38928039226953004 8.38928039226953004 y final -7.4117325646211558166 7.4117325646211558166 z final -5.9795231896532703431 5.9795231896532703431 xy final -0.0012749490077857410664 xz final -0.26269423744840764146 yz final -0.00083375678512331548656 remap Changing box ... triclinic box = (-8.3892804 -7.4489775 -6.009571) to (8.3892804 7.4489775 6.009571) with tilt (-0.0012813558 -0.26401431 -0.00083794652) triclinic box = (-8.3892804 -7.4117326 -6.009571) to (8.3892804 7.4117326 6.009571) with tilt (-0.0012813558 -0.26401431 -0.00083794652) triclinic box = (-8.3892804 -7.4117326 -5.9795232) to (8.3892804 7.4117326 5.9795232) with tilt (-0.0012813558 -0.26401431 -0.00083794652) triclinic box = (-8.3892804 -7.4117326 -5.9795232) to (8.3892804 7.4117326 5.9795232) with tilt (-0.001274949 -0.26401431 -0.00083794652) triclinic box = (-8.3892804 -7.4117326 -5.9795232) to (8.3892804 7.4117326 5.9795232) with tilt (-0.001274949 -0.26269424 -0.00083794652) triclinic box = (-8.3892804 -7.4117326 -5.9795232) to (8.3892804 7.4117326 5.9795232) with tilt (-0.001274949 -0.26269424 -0.00083375679) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203276 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020435642 estimated relative force accuracy = 6.154133e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.10934086 -3.8207579 10020.906 12442.909 10586.118 56.714646 -1710.5777 44.960082 -88.108772 9889.8649 12280.196 10447.686 55.973004 -1688.2089 44.372151 Loop time of 5.41e-07 on 1 procs for 0 steps with 216 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10872.582413484535209 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391388251664572806 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391388251664572806 8.391388251664572806 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391388251664572806 8.391388251664572806 y final -7.4135948089841257058 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391388251664572806 8.391388251664572806 y final -7.4135948089841257058 7.4135948089841257058 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391388251664572806 8.391388251664572806 y final -7.4135948089841257058 7.4135948089841257058 z final -5.9810255824144888948 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391388251664572806 8.391388251664572806 y final -7.4135948089841257058 7.4135948089841257058 z final -5.9810255824144888948 5.9810255824144888948 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391388251664572806 8.391388251664572806 y final -7.4135948089841257058 7.4135948089841257058 z final -5.9810255824144888948 5.9810255824144888948 xy final -0.0012752693467324208686 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391388251664572806 8.391388251664572806 y final -7.4135948089841257058 7.4135948089841257058 z final -5.9810255824144888948 5.9810255824144888948 xy final -0.0012752693467324208686 xz final -0.26276024102565598284 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391388251664572806 8.391388251664572806 y final -7.4135948089841257058 7.4135948089841257058 z final -5.9810255824144888948 5.9810255824144888948 xy final -0.0012752693467324208686 xz final -0.26276024102565598284 yz final -0.00083396627175274346769 remap Changing box ... triclinic box = (-8.3913883 -7.4117326 -5.9795232) to (8.3913883 7.4117326 5.9795232) with tilt (-0.001274949 -0.26269424 -0.00083375679) triclinic box = (-8.3913883 -7.4135948 -5.9795232) to (8.3913883 7.4135948 5.9795232) with tilt (-0.001274949 -0.26269424 -0.00083375679) triclinic box = (-8.3913883 -7.4135948 -5.9810256) to (8.3913883 7.4135948 5.9810256) with tilt (-0.001274949 -0.26269424 -0.00083375679) triclinic box = (-8.3913883 -7.4135948 -5.9810256) to (8.3913883 7.4135948 5.9810256) with tilt (-0.0012752693 -0.26269424 -0.00083375679) triclinic box = (-8.3913883 -7.4135948 -5.9810256) to (8.3913883 7.4135948 5.9810256) with tilt (-0.0012752693 -0.26276024 -0.00083375679) triclinic box = (-8.3913883 -7.4135948 -5.9810256) to (8.3913883 7.4135948 5.9810256) with tilt (-0.0012752693 -0.26276024 -0.00083396627) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29202043 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020449572 estimated relative force accuracy = 6.1583278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.10389506 -3.8208209 9267.2248 11691.285 9833.8701 56.707667 -1710.1926 44.906342 -88.110223 9146.0398 11538.402 9705.2752 55.966116 -1687.8289 44.319114 Loop time of 6.21e-07 on 1 procs for 0 steps with 216 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91062 ave 91062 max 91062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91062 Ave neighs/atom = 421.58333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10129.90555776830297 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393496111059615572 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393496111059615572 8.393496111059615572 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393496111059615572 8.393496111059615572 y final -7.4154570533470964833 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393496111059615572 8.393496111059615572 y final -7.4154570533470964833 7.4154570533470964833 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393496111059615572 8.393496111059615572 y final -7.4154570533470964833 7.4154570533470964833 z final -5.9825279751757092228 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393496111059615572 8.393496111059615572 y final -7.4154570533470964833 7.4154570533470964833 z final -5.9825279751757092228 5.9825279751757092228 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393496111059615572 8.393496111059615572 y final -7.4154570533470964833 7.4154570533470964833 z final -5.9825279751757092228 5.9825279751757092228 xy final -0.0012755896856791008875 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393496111059615572 8.393496111059615572 y final -7.4154570533470964833 7.4154570533470964833 z final -5.9825279751757092228 5.9825279751757092228 xy final -0.0012755896856791008875 xz final -0.26282624460290437973 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393496111059615572 8.393496111059615572 y final -7.4154570533470964833 7.4154570533470964833 z final -5.9825279751757092228 5.9825279751757092228 xy final -0.0012755896856791008875 xz final -0.26282624460290437973 yz final -0.00083417575838217144883 remap Changing box ... triclinic box = (-8.3934961 -7.4135948 -5.9810256) to (8.3934961 7.4135948 5.9810256) with tilt (-0.0012752693 -0.26276024 -0.00083396627) triclinic box = (-8.3934961 -7.4154571 -5.9810256) to (8.3934961 7.4154571 5.9810256) with tilt (-0.0012752693 -0.26276024 -0.00083396627) triclinic box = (-8.3934961 -7.4154571 -5.982528) to (8.3934961 7.4154571 5.982528) with tilt (-0.0012752693 -0.26276024 -0.00083396627) triclinic box = (-8.3934961 -7.4154571 -5.982528) to (8.3934961 7.4154571 5.982528) with tilt (-0.0012755897 -0.26276024 -0.00083396627) triclinic box = (-8.3934961 -7.4154571 -5.982528) to (8.3934961 7.4154571 5.982528) with tilt (-0.0012755897 -0.26282624 -0.00083396627) triclinic box = (-8.3934961 -7.4154571 -5.982528) to (8.3934961 7.4154571 5.982528) with tilt (-0.0012755897 -0.26282624 -0.00083417576) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920081 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020463509 estimated relative force accuracy = 6.1625251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.098448063 -3.8208727 8516.3366 10942.072 9080.954 55.092837 -1710.125 43.789454 -88.111419 8404.9708 10798.985 8962.2048 54.372403 -1687.7621 43.216831 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90972 ave 90972 max 90972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90972 Ave neighs/atom = 421.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9388.7202532377941679 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.395603970454658338 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.395603970454658338 8.395603970454658338 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.395603970454658338 8.395603970454658338 y final -7.4173192977100663725 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.395603970454658338 8.395603970454658338 y final -7.4173192977100663725 7.4173192977100663725 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.395603970454658338 8.395603970454658338 y final -7.4173192977100663725 7.4173192977100663725 z final -5.9840303679369286627 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.395603970454658338 8.395603970454658338 y final -7.4173192977100663725 7.4173192977100663725 z final -5.9840303679369286627 5.9840303679369286627 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.395603970454658338 8.395603970454658338 y final -7.4173192977100663725 7.4173192977100663725 z final -5.9840303679369286627 5.9840303679369286627 xy final -0.0012759100246257806897 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.395603970454658338 8.395603970454658338 y final -7.4173192977100663725 7.4173192977100663725 z final -5.9840303679369286627 5.9840303679369286627 xy final -0.0012759100246257806897 xz final -0.2628922481801526656 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.395603970454658338 8.395603970454658338 y final -7.4173192977100663725 7.4173192977100663725 z final -5.9840303679369286627 5.9840303679369286627 xy final -0.0012759100246257806897 xz final -0.2628922481801526656 yz final -0.00083438524501159942997 remap Changing box ... triclinic box = (-8.395604 -7.4154571 -5.982528) to (8.395604 7.4154571 5.982528) with tilt (-0.0012755897 -0.26282624 -0.00083417576) triclinic box = (-8.395604 -7.4173193 -5.982528) to (8.395604 7.4173193 5.982528) with tilt (-0.0012755897 -0.26282624 -0.00083417576) triclinic box = (-8.395604 -7.4173193 -5.9840304) to (8.395604 7.4173193 5.9840304) with tilt (-0.0012755897 -0.26282624 -0.00083417576) triclinic box = (-8.395604 -7.4173193 -5.9840304) to (8.395604 7.4173193 5.9840304) with tilt (-0.00127591 -0.26282624 -0.00083417576) triclinic box = (-8.395604 -7.4173193 -5.9840304) to (8.395604 7.4173193 5.9840304) with tilt (-0.00127591 -0.26289225 -0.00083417576) triclinic box = (-8.395604 -7.4173193 -5.9840304) to (8.395604 7.4173193 5.9840304) with tilt (-0.00127591 -0.26289225 -0.00083438525) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199577 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020477455 estimated relative force accuracy = 6.1667249e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.093000496 -3.8209238 7763.9694 10193.171 8328.5158 56.772251 -1710.3496 45.005327 -88.112598 7662.4421 10059.877 8219.606 56.029856 -1687.9838 44.416805 Loop time of 5.71e-07 on 1 procs for 0 steps with 216 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8647.3084039093082538 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.397711829849701104 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.397711829849701104 8.397711829849701104 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.397711829849701104 8.397711829849701104 y final -7.4191815420730362618 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.397711829849701104 8.397711829849701104 y final -7.4191815420730362618 7.4191815420730362618 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.397711829849701104 8.397711829849701104 y final -7.4191815420730362618 7.4191815420730362618 z final -5.9855327606981472144 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.397711829849701104 8.397711829849701104 y final -7.4191815420730362618 7.4191815420730362618 z final -5.9855327606981472144 5.9855327606981472144 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.397711829849701104 8.397711829849701104 y final -7.4191815420730362618 7.4191815420730362618 z final -5.9855327606981472144 5.9855327606981472144 xy final -0.0012762303635724604918 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.397711829849701104 8.397711829849701104 y final -7.4191815420730362618 7.4191815420730362618 z final -5.9855327606981472144 5.9855327606981472144 xy final -0.0012762303635724604918 xz final -0.26295825175740100699 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.397711829849701104 8.397711829849701104 y final -7.4191815420730362618 7.4191815420730362618 z final -5.9855327606981472144 5.9855327606981472144 xy final -0.0012762303635724604918 xz final -0.26295825175740100699 yz final -0.00083459473164102741111 remap Changing box ... triclinic box = (-8.3977118 -7.4173193 -5.9840304) to (8.3977118 7.4173193 5.9840304) with tilt (-0.00127591 -0.26289225 -0.00083438525) triclinic box = (-8.3977118 -7.4191815 -5.9840304) to (8.3977118 7.4191815 5.9840304) with tilt (-0.00127591 -0.26289225 -0.00083438525) triclinic box = (-8.3977118 -7.4191815 -5.9855328) to (8.3977118 7.4191815 5.9855328) with tilt (-0.00127591 -0.26289225 -0.00083438525) triclinic box = (-8.3977118 -7.4191815 -5.9855328) to (8.3977118 7.4191815 5.9855328) with tilt (-0.0012762304 -0.26289225 -0.00083438525) triclinic box = (-8.3977118 -7.4191815 -5.9855328) to (8.3977118 7.4191815 5.9855328) with tilt (-0.0012762304 -0.26295825 -0.00083438525) triclinic box = (-8.3977118 -7.4191815 -5.9855328) to (8.3977118 7.4191815 5.9855328) with tilt (-0.0012762304 -0.26295825 -0.00083459473) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198344 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002049141 estimated relative force accuracy = 6.1709272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.087552425 -3.8209785 7011.2932 9441.9584 7576.3234 56.784192 -1711.325 45.012583 -88.113858 6919.6084 9318.4884 7477.2498 56.04164 -1688.9464 44.423966 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7905.1155182365464498 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3998196892447420936 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3998196892447420936 8.3998196892447420936 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3998196892447420936 8.3998196892447420936 y final -7.4210437864360070392 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3998196892447420936 8.3998196892447420936 y final -7.4210437864360070392 7.4210437864360070392 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3998196892447420936 8.3998196892447420936 y final -7.4210437864360070392 7.4210437864360070392 z final -5.9870351534593666543 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3998196892447420936 8.3998196892447420936 y final -7.4210437864360070392 7.4210437864360070392 z final -5.9870351534593666543 5.9870351534593666543 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3998196892447420936 8.3998196892447420936 y final -7.4210437864360070392 7.4210437864360070392 z final -5.9870351534593666543 5.9870351534593666543 xy final -0.0012765507025191402939 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3998196892447420936 8.3998196892447420936 y final -7.4210437864360070392 7.4210437864360070392 z final -5.9870351534593666543 5.9870351534593666543 xy final -0.0012765507025191402939 xz final -0.26302425533464934837 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3998196892447420936 8.3998196892447420936 y final -7.4210437864360070392 7.4210437864360070392 z final -5.9870351534593666543 5.9870351534593666543 xy final -0.0012765507025191402939 xz final -0.26302425533464934837 yz final -0.00083480421827045528382 remap Changing box ... triclinic box = (-8.3998197 -7.4191815 -5.9855328) to (8.3998197 7.4191815 5.9855328) with tilt (-0.0012762304 -0.26295825 -0.00083459473) triclinic box = (-8.3998197 -7.4210438 -5.9855328) to (8.3998197 7.4210438 5.9855328) with tilt (-0.0012762304 -0.26295825 -0.00083459473) triclinic box = (-8.3998197 -7.4210438 -5.9870352) to (8.3998197 7.4210438 5.9870352) with tilt (-0.0012762304 -0.26295825 -0.00083459473) triclinic box = (-8.3998197 -7.4210438 -5.9870352) to (8.3998197 7.4210438 5.9870352) with tilt (-0.0012765507 -0.26295825 -0.00083459473) triclinic box = (-8.3998197 -7.4210438 -5.9870352) to (8.3998197 7.4210438 5.9870352) with tilt (-0.0012765507 -0.26302426 -0.00083459473) triclinic box = (-8.3998197 -7.4210438 -5.9870352) to (8.3998197 7.4210438 5.9870352) with tilt (-0.0012765507 -0.26302426 -0.00083480422) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197111 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020505372 estimated relative force accuracy = 6.1751319e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.082104172 -3.8210264 6259.9458 8691.7035 6825.5671 56.796332 -1711.6973 45.02254 -88.114962 6178.0862 8578.0444 6736.311 56.053622 -1689.3139 44.433792 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7164.1471929314293448 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4019275486397866359 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4019275486397866359 8.4019275486397866359 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4019275486397866359 8.4019275486397866359 y final -7.4229060307989769285 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4019275486397866359 8.4019275486397866359 y final -7.4229060307989769285 7.4229060307989769285 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4019275486397866359 8.4019275486397866359 y final -7.4229060307989769285 7.4229060307989769285 z final -5.9885375462205869823 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4019275486397866359 8.4019275486397866359 y final -7.4229060307989769285 7.4229060307989769285 z final -5.9885375462205869823 5.9885375462205869823 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4019275486397866359 8.4019275486397866359 y final -7.4229060307989769285 7.4229060307989769285 z final -5.9885375462205869823 5.9885375462205869823 xy final -0.0012768710414658200961 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4019275486397866359 8.4019275486397866359 y final -7.4229060307989769285 7.4229060307989769285 z final -5.9885375462205869823 5.9885375462205869823 xy final -0.0012768710414658200961 xz final -0.26309025891189774526 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4019275486397866359 8.4019275486397866359 y final -7.4229060307989769285 7.4229060307989769285 z final -5.9885375462205869823 5.9885375462205869823 xy final -0.0012768710414658200961 xz final -0.26309025891189774526 yz final -0.00083501370489988337338 remap Changing box ... triclinic box = (-8.4019275 -7.4210438 -5.9870352) to (8.4019275 7.4210438 5.9870352) with tilt (-0.0012765507 -0.26302426 -0.00083480422) triclinic box = (-8.4019275 -7.422906 -5.9870352) to (8.4019275 7.422906 5.9870352) with tilt (-0.0012765507 -0.26302426 -0.00083480422) triclinic box = (-8.4019275 -7.422906 -5.9885375) to (8.4019275 7.422906 5.9885375) with tilt (-0.0012765507 -0.26302426 -0.00083480422) triclinic box = (-8.4019275 -7.422906 -5.9885375) to (8.4019275 7.422906 5.9885375) with tilt (-0.001276871 -0.26302426 -0.00083480422) triclinic box = (-8.4019275 -7.422906 -5.9885375) to (8.4019275 7.422906 5.9885375) with tilt (-0.001276871 -0.26309026 -0.00083480422) triclinic box = (-8.4019275 -7.422906 -5.9885375) to (8.4019275 7.422906 5.9885375) with tilt (-0.001276871 -0.26309026 -0.0008350137) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29195878 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020519343 estimated relative force accuracy = 6.1793392e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.07665562 -3.8210695 5509.8252 7942.1038 6075.0998 56.819877 -1712.1529 45.046814 -88.115957 5437.7747 7838.2471 5995.6573 56.076858 -1689.7635 44.457749 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6423.8930329879458441 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4040354080348276256 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4040354080348276256 8.4040354080348276256 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4040354080348276256 8.4040354080348276256 y final -7.424768275161947706 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4040354080348276256 8.4040354080348276256 y final -7.424768275161947706 7.424768275161947706 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4040354080348276256 8.4040354080348276256 y final -7.424768275161947706 7.424768275161947706 z final -5.9900399389818064222 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4040354080348276256 8.4040354080348276256 y final -7.424768275161947706 7.424768275161947706 z final -5.9900399389818064222 5.9900399389818064222 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4040354080348276256 8.4040354080348276256 y final -7.424768275161947706 7.424768275161947706 z final -5.9900399389818064222 5.9900399389818064222 xy final -0.0012771913804124998982 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4040354080348276256 8.4040354080348276256 y final -7.424768275161947706 7.424768275161947706 z final -5.9900399389818064222 5.9900399389818064222 xy final -0.0012771913804124998982 xz final -0.26315626248914608665 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4040354080348276256 8.4040354080348276256 y final -7.424768275161947706 7.424768275161947706 z final -5.9900399389818064222 5.9900399389818064222 xy final -0.0012771913804124998982 xz final -0.26315626248914608665 yz final -0.00083522319152931135452 remap Changing box ... triclinic box = (-8.4040354 -7.422906 -5.9885375) to (8.4040354 7.422906 5.9885375) with tilt (-0.001276871 -0.26309026 -0.0008350137) triclinic box = (-8.4040354 -7.4247683 -5.9885375) to (8.4040354 7.4247683 5.9885375) with tilt (-0.001276871 -0.26309026 -0.0008350137) triclinic box = (-8.4040354 -7.4247683 -5.9900399) to (8.4040354 7.4247683 5.9900399) with tilt (-0.001276871 -0.26309026 -0.0008350137) triclinic box = (-8.4040354 -7.4247683 -5.9900399) to (8.4040354 7.4247683 5.9900399) with tilt (-0.0012771914 -0.26309026 -0.0008350137) triclinic box = (-8.4040354 -7.4247683 -5.9900399) to (8.4040354 7.4247683 5.9900399) with tilt (-0.0012771914 -0.26315626 -0.0008350137) triclinic box = (-8.4040354 -7.4247683 -5.9900399) to (8.4040354 7.4247683 5.9900399) with tilt (-0.0012771914 -0.26315626 -0.00083522319) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194645 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020533322 estimated relative force accuracy = 6.183549e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.071206558 -3.8211088 4759.6685 7193.1347 5325.4403 56.750721 -1712.8616 44.95815 -88.116863 4697.4275 7099.072 5255.8009 56.008607 -1690.463 44.370244 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5684.1001623062556973 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4061432674298703915 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4061432674298703915 8.4061432674298703915 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4061432674298703915 8.4061432674298703915 y final -7.4266305195249175952 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4061432674298703915 8.4061432674298703915 y final -7.4266305195249175952 7.4266305195249175952 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4061432674298703915 8.4061432674298703915 y final -7.4266305195249175952 7.4266305195249175952 z final -5.9915423317430249739 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4061432674298703915 8.4061432674298703915 y final -7.4266305195249175952 7.4266305195249175952 z final -5.9915423317430249739 5.9915423317430249739 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4061432674298703915 8.4061432674298703915 y final -7.4266305195249175952 7.4266305195249175952 z final -5.9915423317430249739 5.9915423317430249739 xy final -0.0012775117193591797003 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4061432674298703915 8.4061432674298703915 y final -7.4266305195249175952 7.4266305195249175952 z final -5.9915423317430249739 5.9915423317430249739 xy final -0.0012775117193591797003 xz final -0.26322226606639442803 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4061432674298703915 8.4061432674298703915 y final -7.4266305195249175952 7.4266305195249175952 z final -5.9915423317430249739 5.9915423317430249739 xy final -0.0012775117193591797003 xz final -0.26322226606639442803 yz final -0.00083543267815873922724 remap Changing box ... triclinic box = (-8.4061433 -7.4247683 -5.9900399) to (8.4061433 7.4247683 5.9900399) with tilt (-0.0012771914 -0.26315626 -0.00083522319) triclinic box = (-8.4061433 -7.4266305 -5.9900399) to (8.4061433 7.4266305 5.9900399) with tilt (-0.0012771914 -0.26315626 -0.00083522319) triclinic box = (-8.4061433 -7.4266305 -5.9915423) to (8.4061433 7.4266305 5.9915423) with tilt (-0.0012771914 -0.26315626 -0.00083522319) triclinic box = (-8.4061433 -7.4266305 -5.9915423) to (8.4061433 7.4266305 5.9915423) with tilt (-0.0012775117 -0.26315626 -0.00083522319) triclinic box = (-8.4061433 -7.4266305 -5.9915423) to (8.4061433 7.4266305 5.9915423) with tilt (-0.0012775117 -0.26322227 -0.00083522319) triclinic box = (-8.4061433 -7.4266305 -5.9915423) to (8.4061433 7.4266305 5.9915423) with tilt (-0.0012775117 -0.26322227 -0.00083543268) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193412 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002054731 estimated relative force accuracy = 6.1877613e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.065757193 -3.8211416 4011.1916 6445.0968 4576.6982 56.848483 -1713.0955 45.06828 -88.117619 3958.7383 6360.8159 4516.85 56.105091 -1690.6938 44.478934 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4945.468070675969102 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4082511268249131575 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4082511268249131575 8.4082511268249131575 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4082511268249131575 8.4082511268249131575 y final -7.4284927638878874845 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4082511268249131575 8.4082511268249131575 y final -7.4284927638878874845 7.4284927638878874845 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4082511268249131575 8.4082511268249131575 y final -7.4284927638878874845 7.4284927638878874845 z final -5.9930447245042444138 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4082511268249131575 8.4082511268249131575 y final -7.4284927638878874845 7.4284927638878874845 z final -5.9930447245042444138 5.9930447245042444138 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4082511268249131575 8.4082511268249131575 y final -7.4284927638878874845 7.4284927638878874845 z final -5.9930447245042444138 5.9930447245042444138 xy final -0.0012778320583058595025 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4082511268249131575 8.4082511268249131575 y final -7.4284927638878874845 7.4284927638878874845 z final -5.9930447245042444138 5.9930447245042444138 xy final -0.0012778320583058595025 xz final -0.2632882696436427139 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4082511268249131575 8.4082511268249131575 y final -7.4284927638878874845 7.4284927638878874845 z final -5.9930447245042444138 5.9930447245042444138 xy final -0.0012778320583058595025 xz final -0.2632882696436427139 yz final -0.00083564216478816720837 remap Changing box ... triclinic box = (-8.4082511 -7.4266305 -5.9915423) to (8.4082511 7.4266305 5.9915423) with tilt (-0.0012775117 -0.26322227 -0.00083543268) triclinic box = (-8.4082511 -7.4284928 -5.9915423) to (8.4082511 7.4284928 5.9915423) with tilt (-0.0012775117 -0.26322227 -0.00083543268) triclinic box = (-8.4082511 -7.4284928 -5.9930447) to (8.4082511 7.4284928 5.9930447) with tilt (-0.0012775117 -0.26322227 -0.00083543268) triclinic box = (-8.4082511 -7.4284928 -5.9930447) to (8.4082511 7.4284928 5.9930447) with tilt (-0.0012778321 -0.26322227 -0.00083543268) triclinic box = (-8.4082511 -7.4284928 -5.9930447) to (8.4082511 7.4284928 5.9930447) with tilt (-0.0012778321 -0.26328827 -0.00083543268) triclinic box = (-8.4082511 -7.4284928 -5.9930447) to (8.4082511 7.4284928 5.9930447) with tilt (-0.0012778321 -0.26328827 -0.00083564216) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2919218 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020561306 estimated relative force accuracy = 6.1919761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.060306901 -3.8211708 3262.36 5697.6765 3828.5286 56.874073 -1713.9232 45.085804 -88.118292 3219.699 5623.1695 3778.464 56.130346 -1691.5107 44.496229 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4207.1108029172664828 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4103589862199559235 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4103589862199559235 8.4103589862199559235 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4103589862199559235 8.4103589862199559235 y final -7.4303550082508582619 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4103589862199559235 8.4103589862199559235 y final -7.4303550082508582619 7.4303550082508582619 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4103589862199559235 8.4103589862199559235 y final -7.4303550082508582619 7.4303550082508582619 z final -5.9945471172654647418 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4103589862199559235 8.4103589862199559235 y final -7.4303550082508582619 7.4303550082508582619 z final -5.9945471172654647418 5.9945471172654647418 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4103589862199559235 8.4103589862199559235 y final -7.4303550082508582619 7.4303550082508582619 z final -5.9945471172654647418 5.9945471172654647418 xy final -0.0012781523972525395214 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4103589862199559235 8.4103589862199559235 y final -7.4303550082508582619 7.4303550082508582619 z final -5.9945471172654647418 5.9945471172654647418 xy final -0.0012781523972525395214 xz final -0.2633542732208911108 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4103589862199559235 8.4103589862199559235 y final -7.4303550082508582619 7.4303550082508582619 z final -5.9945471172654647418 5.9945471172654647418 xy final -0.0012781523972525395214 xz final -0.2633542732208911108 yz final -0.00083585165141759529793 remap Changing box ... triclinic box = (-8.410359 -7.4284928 -5.9930447) to (8.410359 7.4284928 5.9930447) with tilt (-0.0012778321 -0.26328827 -0.00083564216) triclinic box = (-8.410359 -7.430355 -5.9930447) to (8.410359 7.430355 5.9930447) with tilt (-0.0012778321 -0.26328827 -0.00083564216) triclinic box = (-8.410359 -7.430355 -5.9945471) to (8.410359 7.430355 5.9945471) with tilt (-0.0012778321 -0.26328827 -0.00083564216) triclinic box = (-8.410359 -7.430355 -5.9945471) to (8.410359 7.430355 5.9945471) with tilt (-0.0012781524 -0.26328827 -0.00083564216) triclinic box = (-8.410359 -7.430355 -5.9945471) to (8.410359 7.430355 5.9945471) with tilt (-0.0012781524 -0.26335427 -0.00083564216) triclinic box = (-8.410359 -7.430355 -5.9945471) to (8.410359 7.430355 5.9945471) with tilt (-0.0012781524 -0.26335427 -0.00083585165) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190947 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002057531 estimated relative force accuracy = 6.1961934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.054857811 -3.8211916 2515.5548 4952.2846 3081.7302 56.871965 -1713.7657 45.10807 -88.118771 2482.6596 4887.5249 3041.4312 56.128266 -1691.3553 44.518204 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90810 ave 90810 max 90810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90810 Ave neighs/atom = 420.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3470.5385591766153084 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4124668456149986895 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4124668456149986895 8.4124668456149986895 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4124668456149986895 8.4124668456149986895 y final -7.4322172526138281512 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4124668456149986895 8.4124668456149986895 y final -7.4322172526138281512 7.4322172526138281512 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4124668456149986895 8.4124668456149986895 y final -7.4322172526138281512 7.4322172526138281512 z final -5.9960495100266832935 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4124668456149986895 8.4124668456149986895 y final -7.4322172526138281512 7.4322172526138281512 z final -5.9960495100266832935 5.9960495100266832935 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4124668456149986895 8.4124668456149986895 y final -7.4322172526138281512 7.4322172526138281512 z final -5.9960495100266832935 5.9960495100266832935 xy final -0.0012784727361992193236 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4124668456149986895 8.4124668456149986895 y final -7.4322172526138281512 7.4322172526138281512 z final -5.9960495100266832935 5.9960495100266832935 xy final -0.0012784727361992193236 xz final -0.26342027679813945218 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4124668456149986895 8.4124668456149986895 y final -7.4322172526138281512 7.4322172526138281512 z final -5.9960495100266832935 5.9960495100266832935 xy final -0.0012784727361992193236 xz final -0.26342027679813945218 yz final -0.00083606113804702317065 remap Changing box ... triclinic box = (-8.4124668 -7.430355 -5.9945471) to (8.4124668 7.430355 5.9945471) with tilt (-0.0012781524 -0.26335427 -0.00083585165) triclinic box = (-8.4124668 -7.4322173 -5.9945471) to (8.4124668 7.4322173 5.9945471) with tilt (-0.0012781524 -0.26335427 -0.00083585165) triclinic box = (-8.4124668 -7.4322173 -5.9960495) to (8.4124668 7.4322173 5.9960495) with tilt (-0.0012781524 -0.26335427 -0.00083585165) triclinic box = (-8.4124668 -7.4322173 -5.9960495) to (8.4124668 7.4322173 5.9960495) with tilt (-0.0012784727 -0.26335427 -0.00083585165) triclinic box = (-8.4124668 -7.4322173 -5.9960495) to (8.4124668 7.4322173 5.9960495) with tilt (-0.0012784727 -0.26342028 -0.00083585165) triclinic box = (-8.4124668 -7.4322173 -5.9960495) to (8.4124668 7.4322173 5.9960495) with tilt (-0.0012784727 -0.26342028 -0.00083606114) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189715 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020589322 estimated relative force accuracy = 6.2004132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.049411529 -3.8212042 1770.1559 4207.1224 2337.6512 56.914044 -1714.7264 45.112622 -88.119063 1747.008 4152.1069 2307.0823 56.169794 -1692.3034 44.522696 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90738 ave 90738 max 90738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90738 Ave neighs/atom = 420.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2735.3990874348296529 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4145747050100414555 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4145747050100414555 8.4145747050100414555 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4145747050100414555 8.4145747050100414555 y final -7.4340794969767980405 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4145747050100414555 8.4145747050100414555 y final -7.4340794969767980405 7.4340794969767980405 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4145747050100414555 8.4145747050100414555 y final -7.4340794969767980405 7.4340794969767980405 z final -5.9975519027879027334 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4145747050100414555 8.4145747050100414555 y final -7.4340794969767980405 7.4340794969767980405 z final -5.9975519027879027334 5.9975519027879027334 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4145747050100414555 8.4145747050100414555 y final -7.4340794969767980405 7.4340794969767980405 z final -5.9975519027879027334 5.9975519027879027334 xy final -0.0012787930751458991257 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4145747050100414555 8.4145747050100414555 y final -7.4340794969767980405 7.4340794969767980405 z final -5.9975519027879027334 5.9975519027879027334 xy final -0.0012787930751458991257 xz final -0.26348628037538779356 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4145747050100414555 8.4145747050100414555 y final -7.4340794969767980405 7.4340794969767980405 z final -5.9975519027879027334 5.9975519027879027334 xy final -0.0012787930751458991257 xz final -0.26348628037538779356 yz final -0.00083627062467645115178 remap Changing box ... triclinic box = (-8.4145747 -7.4322173 -5.9960495) to (8.4145747 7.4322173 5.9960495) with tilt (-0.0012784727 -0.26342028 -0.00083606114) triclinic box = (-8.4145747 -7.4340795 -5.9960495) to (8.4145747 7.4340795 5.9960495) with tilt (-0.0012784727 -0.26342028 -0.00083606114) triclinic box = (-8.4145747 -7.4340795 -5.9975519) to (8.4145747 7.4340795 5.9975519) with tilt (-0.0012784727 -0.26342028 -0.00083606114) triclinic box = (-8.4145747 -7.4340795 -5.9975519) to (8.4145747 7.4340795 5.9975519) with tilt (-0.0012787931 -0.26342028 -0.00083606114) triclinic box = (-8.4145747 -7.4340795 -5.9975519) to (8.4145747 7.4340795 5.9975519) with tilt (-0.0012787931 -0.26348628 -0.00083606114) triclinic box = (-8.4145747 -7.4340795 -5.9975519) to (8.4145747 7.4340795 5.9975519) with tilt (-0.0012787931 -0.26348628 -0.00083627062) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188482 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020603343 estimated relative force accuracy = 6.2046355e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.043960651 -3.821219 1023.5613 3462.0194 1591.403 56.928638 -1715.7484 45.133102 -88.119403 1010.1765 3416.7475 1570.5926 56.184197 -1693.312 44.542908 Loop time of 5.01e-07 on 1 procs for 0 steps with 216 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90702 ave 90702 max 90702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90702 Ave neighs/atom = 419.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1999.1721918454729803 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4166825644050842214 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4166825644050842214 8.4166825644050842214 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4166825644050842214 8.4166825644050842214 y final -7.4359417413397679297 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4166825644050842214 8.4166825644050842214 y final -7.4359417413397679297 7.4359417413397679297 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4166825644050842214 8.4166825644050842214 y final -7.4359417413397679297 7.4359417413397679297 z final -5.9990542955491221733 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4166825644050842214 8.4166825644050842214 y final -7.4359417413397679297 7.4359417413397679297 z final -5.9990542955491221733 5.9990542955491221733 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4166825644050842214 8.4166825644050842214 y final -7.4359417413397679297 7.4359417413397679297 z final -5.9990542955491221733 5.9990542955491221733 xy final -0.0012791134140925789278 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4166825644050842214 8.4166825644050842214 y final -7.4359417413397679297 7.4359417413397679297 z final -5.9990542955491221733 5.9990542955491221733 xy final -0.0012791134140925789278 xz final -0.26355228395263613494 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4166825644050842214 8.4166825644050842214 y final -7.4359417413397679297 7.4359417413397679297 z final -5.9990542955491221733 5.9990542955491221733 xy final -0.0012791134140925789278 xz final -0.26355228395263613494 yz final -0.00083648011130587913292 remap Changing box ... triclinic box = (-8.4166826 -7.4340795 -5.9975519) to (8.4166826 7.4340795 5.9975519) with tilt (-0.0012787931 -0.26348628 -0.00083627062) triclinic box = (-8.4166826 -7.4359417 -5.9975519) to (8.4166826 7.4359417 5.9975519) with tilt (-0.0012787931 -0.26348628 -0.00083627062) triclinic box = (-8.4166826 -7.4359417 -5.9990543) to (8.4166826 7.4359417 5.9990543) with tilt (-0.0012787931 -0.26348628 -0.00083627062) triclinic box = (-8.4166826 -7.4359417 -5.9990543) to (8.4166826 7.4359417 5.9990543) with tilt (-0.0012791134 -0.26348628 -0.00083627062) triclinic box = (-8.4166826 -7.4359417 -5.9990543) to (8.4166826 7.4359417 5.9990543) with tilt (-0.0012791134 -0.26355228 -0.00083627062) triclinic box = (-8.4166826 -7.4359417 -5.9990543) to (8.4166826 7.4359417 5.9990543) with tilt (-0.0012791134 -0.26355228 -0.00083648011) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2918725 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020617372 estimated relative force accuracy = 6.2088603e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.038514654 -3.8212202 278.70153 2717.4279 850.21919 56.950959 -1717.0304 45.151155 -88.119431 275.05703 2681.8928 839.1011 56.206227 -1694.5773 44.560725 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 419.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1265.3503026868622783 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4187904238001269874 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4187904238001269874 8.4187904238001269874 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4187904238001269874 8.4187904238001269874 y final -7.4378039857027387072 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4187904238001269874 8.4187904238001269874 y final -7.4378039857027387072 7.4378039857027387072 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4187904238001269874 8.4187904238001269874 y final -7.4378039857027387072 7.4378039857027387072 z final -6.0005566883103425013 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4187904238001269874 8.4187904238001269874 y final -7.4378039857027387072 7.4378039857027387072 z final -6.0005566883103425013 6.0005566883103425013 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4187904238001269874 8.4187904238001269874 y final -7.4378039857027387072 7.4378039857027387072 z final -6.0005566883103425013 6.0005566883103425013 xy final -0.0012794337530392587299 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4187904238001269874 8.4187904238001269874 y final -7.4378039857027387072 7.4378039857027387072 z final -6.0005566883103425013 6.0005566883103425013 xy final -0.0012794337530392587299 xz final -0.26361828752988447633 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4187904238001269874 8.4187904238001269874 y final -7.4378039857027387072 7.4378039857027387072 z final -6.0005566883103425013 6.0005566883103425013 xy final -0.0012794337530392587299 xz final -0.26361828752988447633 yz final -0.00083668959793530711406 remap Changing box ... triclinic box = (-8.4187904 -7.4359417 -5.9990543) to (8.4187904 7.4359417 5.9990543) with tilt (-0.0012791134 -0.26355228 -0.00083648011) triclinic box = (-8.4187904 -7.437804 -5.9990543) to (8.4187904 7.437804 5.9990543) with tilt (-0.0012791134 -0.26355228 -0.00083648011) triclinic box = (-8.4187904 -7.437804 -6.0005567) to (8.4187904 7.437804 6.0005567) with tilt (-0.0012791134 -0.26355228 -0.00083648011) triclinic box = (-8.4187904 -7.437804 -6.0005567) to (8.4187904 7.437804 6.0005567) with tilt (-0.0012794338 -0.26355228 -0.00083648011) triclinic box = (-8.4187904 -7.437804 -6.0005567) to (8.4187904 7.437804 6.0005567) with tilt (-0.0012794338 -0.26361829 -0.00083648011) triclinic box = (-8.4187904 -7.437804 -6.0005567) to (8.4187904 7.437804 6.0005567) with tilt (-0.0012794338 -0.26361829 -0.0008366896) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186018 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020631409 estimated relative force accuracy = 6.2130876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.033063492 -3.8212261 -466.58226 1973.5938 105.39017 56.967163 -1717.9627 45.16153 -88.119569 -460.48089 1947.7856 104.01201 56.222218 -1695.4973 44.570965 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 530.43892279024294112 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 8.4208982831951697534 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 8.4208982831951697534 y final -7.4396662300657085964 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 8.4208982831951697534 y final -7.4396662300657085964 7.4396662300657085964 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 8.4208982831951697534 y final -7.4396662300657085964 7.4396662300657085964 z final -6.002059081071561053 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 8.4208982831951697534 y final -7.4396662300657085964 7.4396662300657085964 z final -6.002059081071561053 6.002059081071561053 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 8.4208982831951697534 y final -7.4396662300657085964 7.4396662300657085964 z final -6.002059081071561053 6.002059081071561053 xy final -0.0012797540919859385321 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 8.4208982831951697534 y final -7.4396662300657085964 7.4396662300657085964 z final -6.002059081071561053 6.002059081071561053 xy final -0.0012797540919859385321 xz final -0.26368429110713281771 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 8.4208982831951697534 y final -7.4396662300657085964 7.4396662300657085964 z final -6.002059081071561053 6.002059081071561053 xy final -0.0012797540919859385321 xz final -0.26368429110713281771 yz final -0.0008368990845647350952 remap Changing box ... triclinic box = (-8.4208983 -7.437804 -6.0005567) to (8.4208983 7.437804 6.0005567) with tilt (-0.0012794338 -0.26361829 -0.0008366896) triclinic box = (-8.4208983 -7.4396662 -6.0005567) to (8.4208983 7.4396662 6.0005567) with tilt (-0.0012794338 -0.26361829 -0.0008366896) triclinic box = (-8.4208983 -7.4396662 -6.0020591) to (8.4208983 7.4396662 6.0020591) with tilt (-0.0012794338 -0.26361829 -0.0008366896) triclinic box = (-8.4208983 -7.4396662 -6.0020591) to (8.4208983 7.4396662 6.0020591) with tilt (-0.0012797541 -0.26361829 -0.0008366896) triclinic box = (-8.4208983 -7.4396662 -6.0020591) to (8.4208983 7.4396662 6.0020591) with tilt (-0.0012797541 -0.26368429 -0.0008366896) triclinic box = (-8.4208983 -7.4396662 -6.0020591) to (8.4208983 7.4396662 6.0020591) with tilt (-0.0012797541 -0.26368429 -0.00083689908) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184786 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020645455 estimated relative force accuracy = 6.2173174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.027611701 -3.8212189 -1207.2949 1230.5707 -638.26947 56.988718 -1720.3071 45.183861 -88.119401 -1191.5074 1214.4789 -629.92299 56.243491 -1697.8111 44.593004 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90504 ave 90504 max 90504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90504 Ave neighs/atom = 419 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 202.31718004420847024 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423006142590210743 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423006142590210743 8.423006142590210743 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423006142590210743 8.423006142590210743 y final -7.4415284744286784857 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423006142590210743 8.423006142590210743 y final -7.4415284744286784857 7.4415284744286784857 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423006142590210743 8.423006142590210743 y final -7.4415284744286784857 7.4415284744286784857 z final -6.0035614738327804929 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423006142590210743 8.423006142590210743 y final -7.4415284744286784857 7.4415284744286784857 z final -6.0035614738327804929 6.0035614738327804929 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423006142590210743 8.423006142590210743 y final -7.4415284744286784857 7.4415284744286784857 z final -6.0035614738327804929 6.0035614738327804929 xy final -0.0012800744309326183342 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423006142590210743 8.423006142590210743 y final -7.4415284744286784857 7.4415284744286784857 z final -6.0035614738327804929 6.0035614738327804929 xy final -0.0012800744309326183342 xz final -0.26375029468438115909 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.423006142590210743 8.423006142590210743 y final -7.4415284744286784857 7.4415284744286784857 z final -6.0035614738327804929 6.0035614738327804929 xy final -0.0012800744309326183342 xz final -0.26375029468438115909 yz final -0.00083710857119416296791 remap Changing box ... triclinic box = (-8.4230061 -7.4396662 -6.0020591) to (8.4230061 7.4396662 6.0020591) with tilt (-0.0012797541 -0.26368429 -0.00083689908) triclinic box = (-8.4230061 -7.4415285 -6.0020591) to (8.4230061 7.4415285 6.0020591) with tilt (-0.0012797541 -0.26368429 -0.00083689908) triclinic box = (-8.4230061 -7.4415285 -6.0035615) to (8.4230061 7.4415285 6.0035615) with tilt (-0.0012797541 -0.26368429 -0.00083689908) triclinic box = (-8.4230061 -7.4415285 -6.0035615) to (8.4230061 7.4415285 6.0035615) with tilt (-0.0012800744 -0.26368429 -0.00083689908) triclinic box = (-8.4230061 -7.4415285 -6.0035615) to (8.4230061 7.4415285 6.0035615) with tilt (-0.0012800744 -0.26375029 -0.00083689908) triclinic box = (-8.4230061 -7.4415285 -6.0035615) to (8.4230061 7.4415285 6.0035615) with tilt (-0.0012800744 -0.26375029 -0.00083710857) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183553 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020659509 estimated relative force accuracy = 6.2215496e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.022159477 -3.8212138 -1951.1742 488.32392 -1380.6109 57.004003 -1721.1573 45.191195 -88.119284 -1925.6592 481.93824 -1362.557 56.258577 -1698.6502 44.600241 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90072 ave 90072 max 90072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90072 Ave neighs/atom = 417 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.425114001985253509 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.425114001985253509 8.425114001985253509 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.425114001985253509 8.425114001985253509 y final -7.443390718791648375 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.425114001985253509 8.425114001985253509 y final -7.443390718791648375 7.443390718791648375 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.425114001985253509 8.425114001985253509 y final -7.443390718791648375 7.443390718791648375 z final -6.0050638665939999328 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.425114001985253509 8.425114001985253509 y final -7.443390718791648375 7.443390718791648375 z final -6.0050638665939999328 6.0050638665939999328 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.425114001985253509 8.425114001985253509 y final -7.443390718791648375 7.443390718791648375 z final -6.0050638665939999328 6.0050638665939999328 xy final -0.0012803947698792981363 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.425114001985253509 8.425114001985253509 y final -7.443390718791648375 7.443390718791648375 z final -6.0050638665939999328 6.0050638665939999328 xy final -0.0012803947698792981363 xz final -0.26381629826162950048 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.425114001985253509 8.425114001985253509 y final -7.443390718791648375 7.443390718791648375 z final -6.0050638665939999328 6.0050638665939999328 xy final -0.0012803947698792981363 xz final -0.26381629826162950048 yz final -0.00083731805782359094905 remap Changing box ... triclinic box = (-8.425114 -7.4415285 -6.0035615) to (8.425114 7.4415285 6.0035615) with tilt (-0.0012800744 -0.26375029 -0.00083710857) triclinic box = (-8.425114 -7.4433907 -6.0035615) to (8.425114 7.4433907 6.0035615) with tilt (-0.0012800744 -0.26375029 -0.00083710857) triclinic box = (-8.425114 -7.4433907 -6.0050639) to (8.425114 7.4433907 6.0050639) with tilt (-0.0012800744 -0.26375029 -0.00083710857) triclinic box = (-8.425114 -7.4433907 -6.0050639) to (8.425114 7.4433907 6.0050639) with tilt (-0.0012803948 -0.26375029 -0.00083710857) triclinic box = (-8.425114 -7.4433907 -6.0050639) to (8.425114 7.4433907 6.0050639) with tilt (-0.0012803948 -0.2638163 -0.00083710857) triclinic box = (-8.425114 -7.4433907 -6.0050639) to (8.425114 7.4433907 6.0050639) with tilt (-0.0012803948 -0.2638163 -0.00083731806) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182321 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020673571 estimated relative force accuracy = 6.2257845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.016702679 -3.8212025 -2693.2656 -252.62571 -2123.1754 57.016408 -1722.3493 45.206244 -88.119025 -2658.0465 -249.32219 -2095.4112 56.27082 -1699.8266 44.615094 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90054 ave 90054 max 90054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90054 Ave neighs/atom = 416.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.427221861380296275 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.427221861380296275 8.427221861380296275 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.427221861380296275 8.427221861380296275 y final -7.4452529631546191524 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.427221861380296275 8.427221861380296275 y final -7.4452529631546191524 7.4452529631546191524 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.427221861380296275 8.427221861380296275 y final -7.4452529631546191524 7.4452529631546191524 z final -6.0065662593552193727 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.427221861380296275 8.427221861380296275 y final -7.4452529631546191524 7.4452529631546191524 z final -6.0065662593552193727 6.0065662593552193727 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.427221861380296275 8.427221861380296275 y final -7.4452529631546191524 7.4452529631546191524 z final -6.0065662593552193727 6.0065662593552193727 xy final -0.0012807151088259781553 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.427221861380296275 8.427221861380296275 y final -7.4452529631546191524 7.4452529631546191524 z final -6.0065662593552193727 6.0065662593552193727 xy final -0.0012807151088259781553 xz final -0.26388230183887784186 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.427221861380296275 8.427221861380296275 y final -7.4452529631546191524 7.4452529631546191524 z final -6.0065662593552193727 6.0065662593552193727 xy final -0.0012807151088259781553 xz final -0.26388230183887784186 yz final -0.00083752754445301903861 remap Changing box ... triclinic box = (-8.4272219 -7.4433907 -6.0050639) to (8.4272219 7.4433907 6.0050639) with tilt (-0.0012803948 -0.2638163 -0.00083731806) triclinic box = (-8.4272219 -7.445253 -6.0050639) to (8.4272219 7.445253 6.0050639) with tilt (-0.0012803948 -0.2638163 -0.00083731806) triclinic box = (-8.4272219 -7.445253 -6.0065663) to (8.4272219 7.445253 6.0065663) with tilt (-0.0012803948 -0.2638163 -0.00083731806) triclinic box = (-8.4272219 -7.445253 -6.0065663) to (8.4272219 7.445253 6.0065663) with tilt (-0.0012807151 -0.2638163 -0.00083731806) triclinic box = (-8.4272219 -7.445253 -6.0065663) to (8.4272219 7.445253 6.0065663) with tilt (-0.0012807151 -0.2638823 -0.00083731806) triclinic box = (-8.4272219 -7.445253 -6.0065663) to (8.4272219 7.445253 6.0065663) with tilt (-0.0012807151 -0.2638823 -0.00083752754) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181089 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020687641 estimated relative force accuracy = 6.2300218e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.011250785 -3.8211884 -3435.5599 -993.36079 -2865.0726 56.931229 -1723.2228 45.141407 -88.118698 -3390.634 -980.37088 -2827.6068 56.186754 -1700.6886 44.551105 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90000 ave 90000 max 90000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90000 Ave neighs/atom = 416.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.429329720775339041 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.429329720775339041 8.429329720775339041 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.429329720775339041 8.429329720775339041 y final -7.4471152075175890417 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.429329720775339041 8.429329720775339041 y final -7.4471152075175890417 7.4471152075175890417 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.429329720775339041 8.429329720775339041 y final -7.4471152075175890417 7.4471152075175890417 z final -6.0080686521164388125 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.429329720775339041 8.429329720775339041 y final -7.4471152075175890417 7.4471152075175890417 z final -6.0080686521164388125 6.0080686521164388125 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.429329720775339041 8.429329720775339041 y final -7.4471152075175890417 7.4471152075175890417 z final -6.0080686521164388125 6.0080686521164388125 xy final -0.0012810354477726579574 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.429329720775339041 8.429329720775339041 y final -7.4471152075175890417 7.4471152075175890417 z final -6.0080686521164388125 6.0080686521164388125 xy final -0.0012810354477726579574 xz final -0.26394830541612618324 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.429329720775339041 8.429329720775339041 y final -7.4471152075175890417 7.4471152075175890417 z final -6.0080686521164388125 6.0080686521164388125 xy final -0.0012810354477726579574 xz final -0.26394830541612618324 yz final -0.00083773703108244691132 remap Changing box ... triclinic box = (-8.4293297 -7.445253 -6.0065663) to (8.4293297 7.445253 6.0065663) with tilt (-0.0012807151 -0.2638823 -0.00083752754) triclinic box = (-8.4293297 -7.4471152 -6.0065663) to (8.4293297 7.4471152 6.0065663) with tilt (-0.0012807151 -0.2638823 -0.00083752754) triclinic box = (-8.4293297 -7.4471152 -6.0080687) to (8.4293297 7.4471152 6.0080687) with tilt (-0.0012807151 -0.2638823 -0.00083752754) triclinic box = (-8.4293297 -7.4471152 -6.0080687) to (8.4293297 7.4471152 6.0080687) with tilt (-0.0012810354 -0.2638823 -0.00083752754) triclinic box = (-8.4293297 -7.4471152 -6.0080687) to (8.4293297 7.4471152 6.0080687) with tilt (-0.0012810354 -0.26394831 -0.00083752754) triclinic box = (-8.4293297 -7.4471152 -6.0080687) to (8.4293297 7.4471152 6.0080687) with tilt (-0.0012810354 -0.26394831 -0.00083773703) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179858 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002070172 estimated relative force accuracy = 6.2342616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.0057973767 -3.8211695 -4177.1393 -1733.427 -3606.2551 57.054466 -1724.1188 45.233461 -88.118262 -4122.516 -1710.7595 -3559.0971 56.30838 -1701.573 44.641955 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89946 ave 89946 max 89946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89946 Ave neighs/atom = 416.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431437580170381807 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431437580170381807 8.431437580170381807 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431437580170381807 8.431437580170381807 y final -7.448977451880558931 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431437580170381807 8.431437580170381807 y final -7.448977451880558931 7.448977451880558931 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431437580170381807 8.431437580170381807 y final -7.448977451880558931 7.448977451880558931 z final -6.0095710448776582524 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431437580170381807 8.431437580170381807 y final -7.448977451880558931 7.448977451880558931 z final -6.0095710448776582524 6.0095710448776582524 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431437580170381807 8.431437580170381807 y final -7.448977451880558931 7.448977451880558931 z final -6.0095710448776582524 6.0095710448776582524 xy final -0.0012813557867193377596 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431437580170381807 8.431437580170381807 y final -7.448977451880558931 7.448977451880558931 z final -6.0095710448776582524 6.0095710448776582524 xy final -0.0012813557867193377596 xz final -0.26401430899337452463 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431437580170381807 8.431437580170381807 y final -7.448977451880558931 7.448977451880558931 z final -6.0095710448776582524 6.0095710448776582524 xy final -0.0012813557867193377596 xz final -0.26401430899337452463 yz final -0.00083794651771187489246 remap Changing box ... triclinic box = (-8.4314376 -7.4471152 -6.0080687) to (8.4314376 7.4471152 6.0080687) with tilt (-0.0012810354 -0.26394831 -0.00083773703) triclinic box = (-8.4314376 -7.4489775 -6.0080687) to (8.4314376 7.4489775 6.0080687) with tilt (-0.0012810354 -0.26394831 -0.00083773703) triclinic box = (-8.4314376 -7.4489775 -6.009571) to (8.4314376 7.4489775 6.009571) with tilt (-0.0012810354 -0.26394831 -0.00083773703) triclinic box = (-8.4314376 -7.4489775 -6.009571) to (8.4314376 7.4489775 6.009571) with tilt (-0.0012813558 -0.26394831 -0.00083773703) triclinic box = (-8.4314376 -7.4489775 -6.009571) to (8.4314376 7.4489775 6.009571) with tilt (-0.0012813558 -0.26401431 -0.00083773703) triclinic box = (-8.4314376 -7.4489775 -6.009571) to (8.4314376 7.4489775 6.009571) with tilt (-0.0012813558 -0.26401431 -0.00083794652) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178626 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020715807 estimated relative force accuracy = 6.2385039e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.0007435116 -3.8211455 -4917.9864 -2472.9195 -4346.4473 57.075837 -1725.1987 45.254285 -88.11771 -4853.6752 -2440.5818 -4289.61 56.329472 -1702.6387 44.662507 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89874 ave 89874 max 89874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89874 Ave neighs/atom = 416.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4335454395654245729 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4335454395654245729 8.4335454395654245729 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4335454395654245729 8.4335454395654245729 y final -7.4508396962435297084 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4335454395654245729 8.4335454395654245729 y final -7.4508396962435297084 7.4508396962435297084 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4335454395654245729 8.4335454395654245729 y final -7.4508396962435297084 7.4508396962435297084 z final -6.0110734376388785805 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4335454395654245729 8.4335454395654245729 y final -7.4508396962435297084 7.4508396962435297084 z final -6.0110734376388785805 6.0110734376388785805 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4335454395654245729 8.4335454395654245729 y final -7.4508396962435297084 7.4508396962435297084 z final -6.0110734376388785805 6.0110734376388785805 xy final -0.0012816761256660177785 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4335454395654245729 8.4335454395654245729 y final -7.4508396962435297084 7.4508396962435297084 z final -6.0110734376388785805 6.0110734376388785805 xy final -0.0012816761256660177785 xz final -0.26408031257062286601 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4335454395654245729 8.4335454395654245729 y final -7.4508396962435297084 7.4508396962435297084 z final -6.0110734376388785805 6.0110734376388785805 xy final -0.0012816761256660177785 xz final -0.26408031257062286601 yz final -0.00083815600434130298202 remap Changing box ... triclinic box = (-8.4335454 -7.4489775 -6.009571) to (8.4335454 7.4489775 6.009571) with tilt (-0.0012813558 -0.26401431 -0.00083794652) triclinic box = (-8.4335454 -7.4508397 -6.009571) to (8.4335454 7.4508397 6.009571) with tilt (-0.0012813558 -0.26401431 -0.00083794652) triclinic box = (-8.4335454 -7.4508397 -6.0110734) to (8.4335454 7.4508397 6.0110734) with tilt (-0.0012813558 -0.26401431 -0.00083794652) triclinic box = (-8.4335454 -7.4508397 -6.0110734) to (8.4335454 7.4508397 6.0110734) with tilt (-0.0012816761 -0.26401431 -0.00083794652) triclinic box = (-8.4335454 -7.4508397 -6.0110734) to (8.4335454 7.4508397 6.0110734) with tilt (-0.0012816761 -0.26408031 -0.00083794652) triclinic box = (-8.4335454 -7.4508397 -6.0110734) to (8.4335454 7.4508397 6.0110734) with tilt (-0.0012816761 -0.26408031 -0.000838156) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29177394 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020729903 estimated relative force accuracy = 6.2427487e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.0051103153 -3.8211166 -5658.0912 -3211.6572 -5085.8417 57.095422 -1726.3632 45.266185 -88.117042 -5584.1019 -3169.6592 -5019.3355 56.3488 -1703.788 44.674251 Loop time of 4.7e-07 on 1 procs for 0 steps with 216 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89820 ave 89820 max 89820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89820 Ave neighs/atom = 415.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4356532989604673389 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4356532989604673389 8.4356532989604673389 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4356532989604673389 8.4356532989604673389 y final -7.4527019406064987095 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4356532989604673389 8.4356532989604673389 y final -7.4527019406064987095 7.4527019406064987095 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4356532989604673389 8.4356532989604673389 y final -7.4527019406064987095 7.4527019406064987095 z final -6.0125758304000971322 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4356532989604673389 8.4356532989604673389 y final -7.4527019406064987095 7.4527019406064987095 z final -6.0125758304000971322 6.0125758304000971322 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4356532989604673389 8.4356532989604673389 y final -7.4527019406064987095 7.4527019406064987095 z final -6.0125758304000971322 6.0125758304000971322 xy final -0.0012819964646126973638 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4356532989604673389 8.4356532989604673389 y final -7.4527019406064987095 7.4527019406064987095 z final -6.0125758304000971322 6.0125758304000971322 xy final -0.0012819964646126973638 xz final -0.26414631614787120739 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4356532989604673389 8.4356532989604673389 y final -7.4527019406064987095 7.4527019406064987095 z final -6.0125758304000971322 6.0125758304000971322 xy final -0.0012819964646126973638 xz final -0.26414631614787120739 yz final -0.00083836549097073074632 remap Changing box ... triclinic box = (-8.4356533 -7.4508397 -6.0110734) to (8.4356533 7.4508397 6.0110734) with tilt (-0.0012816761 -0.26408031 -0.000838156) triclinic box = (-8.4356533 -7.4527019 -6.0110734) to (8.4356533 7.4527019 6.0110734) with tilt (-0.0012816761 -0.26408031 -0.000838156) triclinic box = (-8.4356533 -7.4527019 -6.0125758) to (8.4356533 7.4527019 6.0125758) with tilt (-0.0012816761 -0.26408031 -0.000838156) triclinic box = (-8.4356533 -7.4527019 -6.0125758) to (8.4356533 7.4527019 6.0125758) with tilt (-0.0012819965 -0.26408031 -0.000838156) triclinic box = (-8.4356533 -7.4527019 -6.0125758) to (8.4356533 7.4527019 6.0125758) with tilt (-0.0012819965 -0.26414632 -0.000838156) triclinic box = (-8.4356533 -7.4527019 -6.0125758) to (8.4356533 7.4527019 6.0125758) with tilt (-0.0012819965 -0.26414632 -0.00083836549) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176162 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020744007 estimated relative force accuracy = 6.246996e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.01056533 -3.821083 -6397.3635 -3949.6587 -5824.79 57.11042 -1727.4343 45.276875 -88.116268 -6313.7069 -3898.0101 -5748.6208 56.363603 -1704.8451 44.684802 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89694 ave 89694 max 89694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89694 Ave neighs/atom = 415.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4377611583555101049 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4377611583555101049 8.4377611583555101049 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4377611583555101049 8.4377611583555101049 y final -7.4545641849694694869 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4377611583555101049 8.4377611583555101049 y final -7.4545641849694694869 7.4545641849694694869 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4377611583555101049 8.4377611583555101049 y final -7.4545641849694694869 7.4545641849694694869 z final -6.014078223161316572 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4377611583555101049 8.4377611583555101049 y final -7.4545641849694694869 7.4545641849694694869 z final -6.014078223161316572 6.014078223161316572 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4377611583555101049 8.4377611583555101049 y final -7.4545641849694694869 7.4545641849694694869 z final -6.014078223161316572 6.014078223161316572 xy final -0.0012823168035593773828 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4377611583555101049 8.4377611583555101049 y final -7.4545641849694694869 7.4545641849694694869 z final -6.014078223161316572 6.014078223161316572 xy final -0.0012823168035593773828 xz final -0.26421231972511954877 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4377611583555101049 8.4377611583555101049 y final -7.4545641849694694869 7.4545641849694694869 z final -6.014078223161316572 6.014078223161316572 xy final -0.0012823168035593773828 xz final -0.26421231972511954877 yz final -0.00083857497760015883587 remap Changing box ... triclinic box = (-8.4377612 -7.4527019 -6.0125758) to (8.4377612 7.4527019 6.0125758) with tilt (-0.0012819965 -0.26414632 -0.00083836549) triclinic box = (-8.4377612 -7.4545642 -6.0125758) to (8.4377612 7.4545642 6.0125758) with tilt (-0.0012819965 -0.26414632 -0.00083836549) triclinic box = (-8.4377612 -7.4545642 -6.0140782) to (8.4377612 7.4545642 6.0140782) with tilt (-0.0012819965 -0.26414632 -0.00083836549) triclinic box = (-8.4377612 -7.4545642 -6.0140782) to (8.4377612 7.4545642 6.0140782) with tilt (-0.0012823168 -0.26414632 -0.00083836549) triclinic box = (-8.4377612 -7.4545642 -6.0140782) to (8.4377612 7.4545642 6.0140782) with tilt (-0.0012823168 -0.26421232 -0.00083836549) triclinic box = (-8.4377612 -7.4545642 -6.0140782) to (8.4377612 7.4545642 6.0140782) with tilt (-0.0012823168 -0.26421232 -0.00083857498) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174931 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020758119 estimated relative force accuracy = 6.2512458e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.01601984 -3.8210447 -7136.1676 -4686.8598 -6562.9616 57.131874 -1728.4213 45.294692 -88.115385 -7042.8498 -4625.571 -6477.1395 56.384775 -1705.8192 44.702385 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89424 ave 89424 max 89424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89424 Ave neighs/atom = 414 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4398690177505510945 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4398690177505510945 8.4398690177505510945 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4398690177505510945 8.4398690177505510945 y final -7.456426429332438488 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4398690177505510945 8.4398690177505510945 y final -7.456426429332438488 7.456426429332438488 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4398690177505510945 8.4398690177505510945 y final -7.456426429332438488 7.456426429332438488 z final -6.0155806159225351237 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4398690177505510945 8.4398690177505510945 y final -7.456426429332438488 7.456426429332438488 z final -6.0155806159225351237 6.0155806159225351237 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4398690177505510945 8.4398690177505510945 y final -7.456426429332438488 7.456426429332438488 z final -6.0155806159225351237 6.0155806159225351237 xy final -0.0012826371425060569681 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4398690177505510945 8.4398690177505510945 y final -7.456426429332438488 7.456426429332438488 z final -6.0155806159225351237 6.0155806159225351237 xy final -0.0012826371425060569681 xz final -0.26427832330236789016 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4398690177505510945 8.4398690177505510945 y final -7.456426429332438488 7.456426429332438488 z final -6.0155806159225351237 6.0155806159225351237 xy final -0.0012826371425060569681 xz final -0.26427832330236789016 yz final -0.00083878446422958670859 remap Changing box ... triclinic box = (-8.439869 -7.4545642 -6.0140782) to (8.439869 7.4545642 6.0140782) with tilt (-0.0012823168 -0.26421232 -0.00083857498) triclinic box = (-8.439869 -7.4564264 -6.0140782) to (8.439869 7.4564264 6.0140782) with tilt (-0.0012823168 -0.26421232 -0.00083857498) triclinic box = (-8.439869 -7.4564264 -6.0155806) to (8.439869 7.4564264 6.0155806) with tilt (-0.0012823168 -0.26421232 -0.00083857498) triclinic box = (-8.439869 -7.4564264 -6.0155806) to (8.439869 7.4564264 6.0155806) with tilt (-0.0012826371 -0.26421232 -0.00083857498) triclinic box = (-8.439869 -7.4564264 -6.0155806) to (8.439869 7.4564264 6.0155806) with tilt (-0.0012826371 -0.26427832 -0.00083857498) triclinic box = (-8.439869 -7.4564264 -6.0155806) to (8.439869 7.4564264 6.0155806) with tilt (-0.0012826371 -0.26427832 -0.00083878446) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173699 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020772239 estimated relative force accuracy = 6.2554981e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.021472816 -3.8210013 -7874.0462 -5423.3336 -7300.4523 57.150559 -1729.4609 45.31309 -88.114385 -7771.0794 -5352.4141 -7204.9863 56.403216 -1706.8452 44.720543 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89370 ave 89370 max 89370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89370 Ave neighs/atom = 413.75 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4419768771455938605 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4419768771455938605 8.4419768771455938605 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4419768771455938605 8.4419768771455938605 y final -7.4582886736954092655 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4419768771455938605 8.4419768771455938605 y final -7.4582886736954092655 7.4582886736954092655 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4419768771455938605 8.4419768771455938605 y final -7.4582886736954092655 7.4582886736954092655 z final -6.0170830086837554518 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4419768771455938605 8.4419768771455938605 y final -7.4582886736954092655 7.4582886736954092655 z final -6.0170830086837554518 6.0170830086837554518 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4419768771455938605 8.4419768771455938605 y final -7.4582886736954092655 7.4582886736954092655 z final -6.0170830086837554518 6.0170830086837554518 xy final -0.0012829574814527369871 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4419768771455938605 8.4419768771455938605 y final -7.4582886736954092655 7.4582886736954092655 z final -6.0170830086837554518 6.0170830086837554518 xy final -0.0012829574814527369871 xz final -0.26434432687961623154 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4419768771455938605 8.4419768771455938605 y final -7.4582886736954092655 7.4582886736954092655 z final -6.0170830086837554518 6.0170830086837554518 xy final -0.0012829574814527369871 xz final -0.26434432687961623154 yz final -0.00083899395085901468973 remap Changing box ... triclinic box = (-8.4419769 -7.4564264 -6.0155806) to (8.4419769 7.4564264 6.0155806) with tilt (-0.0012826371 -0.26427832 -0.00083878446) triclinic box = (-8.4419769 -7.4582887 -6.0155806) to (8.4419769 7.4582887 6.0155806) with tilt (-0.0012826371 -0.26427832 -0.00083878446) triclinic box = (-8.4419769 -7.4582887 -6.017083) to (8.4419769 7.4582887 6.017083) with tilt (-0.0012826371 -0.26427832 -0.00083878446) triclinic box = (-8.4419769 -7.4582887 -6.017083) to (8.4419769 7.4582887 6.017083) with tilt (-0.0012829575 -0.26427832 -0.00083878446) triclinic box = (-8.4419769 -7.4582887 -6.017083) to (8.4419769 7.4582887 6.017083) with tilt (-0.0012829575 -0.26434433 -0.00083878446) triclinic box = (-8.4419769 -7.4582887 -6.017083) to (8.4419769 7.4582887 6.017083) with tilt (-0.0012829575 -0.26434433 -0.00083899395) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29172468 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020786368 estimated relative force accuracy = 6.259753e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.026927599 -3.820954 -8611.3846 -6159.2615 -8037.3387 57.161882 -1730.4543 45.319515 -88.113294 -8498.7758 -6078.7185 -7932.2366 56.414391 -1707.8256 44.726884 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89352 ave 89352 max 89352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89352 Ave neighs/atom = 413.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4440847365406384029 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4440847365406384029 8.4440847365406384029 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4440847365406384029 8.4440847365406384029 y final -7.4601509180583800429 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4440847365406384029 8.4440847365406384029 y final -7.4601509180583800429 7.4601509180583800429 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4440847365406384029 8.4440847365406384029 y final -7.4601509180583800429 7.4601509180583800429 z final -6.0185854014449748917 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4440847365406384029 8.4440847365406384029 y final -7.4601509180583800429 7.4601509180583800429 z final -6.0185854014449748917 6.0185854014449748917 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4440847365406384029 8.4440847365406384029 y final -7.4601509180583800429 7.4601509180583800429 z final -6.0185854014449748917 6.0185854014449748917 xy final -0.0012832778203994167892 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4440847365406384029 8.4440847365406384029 y final -7.4601509180583800429 7.4601509180583800429 z final -6.0185854014449748917 6.0185854014449748917 xy final -0.0012832778203994167892 xz final -0.26441033045686462843 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4440847365406384029 8.4440847365406384029 y final -7.4601509180583800429 7.4601509180583800429 z final -6.0185854014449748917 6.0185854014449748917 xy final -0.0012832778203994167892 xz final -0.26441033045686462843 yz final -0.00083920343748844277929 remap Changing box ... triclinic box = (-8.4440847 -7.4582887 -6.017083) to (8.4440847 7.4582887 6.017083) with tilt (-0.0012829575 -0.26434433 -0.00083899395) triclinic box = (-8.4440847 -7.4601509 -6.017083) to (8.4440847 7.4601509 6.017083) with tilt (-0.0012829575 -0.26434433 -0.00083899395) triclinic box = (-8.4440847 -7.4601509 -6.0185854) to (8.4440847 7.4601509 6.0185854) with tilt (-0.0012829575 -0.26434433 -0.00083899395) triclinic box = (-8.4440847 -7.4601509 -6.0185854) to (8.4440847 7.4601509 6.0185854) with tilt (-0.0012832778 -0.26434433 -0.00083899395) triclinic box = (-8.4440847 -7.4601509 -6.0185854) to (8.4440847 7.4601509 6.0185854) with tilt (-0.0012832778 -0.26441033 -0.00083899395) triclinic box = (-8.4440847 -7.4601509 -6.0185854) to (8.4440847 7.4601509 6.0185854) with tilt (-0.0012832778 -0.26441033 -0.00083920344) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171236 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020800505 estimated relative force accuracy = 6.2640103e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.032382992 -3.8209004 -9347.8875 -6894.1255 -8773.2469 57.186332 -1731.558 45.339554 -88.112057 -9225.6477 -6803.9728 -8658.5215 56.438522 -1708.9149 44.746661 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89316 ave 89316 max 89316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89316 Ave neighs/atom = 413.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4461925959356793925 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4461925959356793925 8.4461925959356793925 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4461925959356793925 8.4461925959356793925 y final -7.462013162421349044 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4461925959356793925 8.4461925959356793925 y final -7.462013162421349044 7.462013162421349044 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4461925959356793925 8.4461925959356793925 y final -7.462013162421349044 7.462013162421349044 z final -6.0200877942061934434 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4461925959356793925 8.4461925959356793925 y final -7.462013162421349044 7.462013162421349044 z final -6.0200877942061934434 6.0200877942061934434 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4461925959356793925 8.4461925959356793925 y final -7.462013162421349044 7.462013162421349044 z final -6.0200877942061934434 6.0200877942061934434 xy final -0.0012835981593460965913 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4461925959356793925 8.4461925959356793925 y final -7.462013162421349044 7.462013162421349044 z final -6.0200877942061934434 6.0200877942061934434 xy final -0.0012835981593460965913 xz final -0.26447633403411291431 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4461925959356793925 8.4461925959356793925 y final -7.462013162421349044 7.462013162421349044 z final -6.0200877942061934434 6.0200877942061934434 xy final -0.0012835981593460965913 xz final -0.26447633403411291431 yz final -0.000839412924117870652 remap Changing box ... triclinic box = (-8.4461926 -7.4601509 -6.0185854) to (8.4461926 7.4601509 6.0185854) with tilt (-0.0012832778 -0.26441033 -0.00083920344) triclinic box = (-8.4461926 -7.4620132 -6.0185854) to (8.4461926 7.4620132 6.0185854) with tilt (-0.0012832778 -0.26441033 -0.00083920344) triclinic box = (-8.4461926 -7.4620132 -6.0200878) to (8.4461926 7.4620132 6.0200878) with tilt (-0.0012832778 -0.26441033 -0.00083920344) triclinic box = (-8.4461926 -7.4620132 -6.0200878) to (8.4461926 7.4620132 6.0200878) with tilt (-0.0012835982 -0.26441033 -0.00083920344) triclinic box = (-8.4461926 -7.4620132 -6.0200878) to (8.4461926 7.4620132 6.0200878) with tilt (-0.0012835982 -0.26447633 -0.00083920344) triclinic box = (-8.4461926 -7.4620132 -6.0200878) to (8.4461926 7.4620132 6.0200878) with tilt (-0.0012835982 -0.26447633 -0.00083941292) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170005 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002081465 estimated relative force accuracy = 6.2682701e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.037838938 -3.8208433 -10083.771 -7628.6409 -9508.6661 57.200338 -1732.5466 45.361022 -88.110741 -9951.9083 -7528.8832 -9384.3238 56.452344 -1709.8906 44.767848 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89208 ave 89208 max 89208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89208 Ave neighs/atom = 413 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4483004553307221585 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4483004553307221585 8.4483004553307221585 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4483004553307221585 8.4483004553307221585 y final -7.4638754067843198214 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4483004553307221585 8.4483004553307221585 y final -7.4638754067843198214 7.4638754067843198214 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4483004553307221585 8.4483004553307221585 y final -7.4638754067843198214 7.4638754067843198214 z final -6.0215901869674137714 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4483004553307221585 8.4483004553307221585 y final -7.4638754067843198214 7.4638754067843198214 z final -6.0215901869674137714 6.0215901869674137714 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4483004553307221585 8.4483004553307221585 y final -7.4638754067843198214 7.4638754067843198214 z final -6.0215901869674137714 6.0215901869674137714 xy final -0.0012839184982927763935 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4483004553307221585 8.4483004553307221585 y final -7.4638754067843198214 7.4638754067843198214 z final -6.0215901869674137714 6.0215901869674137714 xy final -0.0012839184982927763935 xz final -0.26454233761136125569 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4483004553307221585 8.4483004553307221585 y final -7.4638754067843198214 7.4638754067843198214 z final -6.0215901869674137714 6.0215901869674137714 xy final -0.0012839184982927763935 xz final -0.26454233761136125569 yz final -0.00083962241074729863314 remap Changing box ... triclinic box = (-8.4483005 -7.4620132 -6.0200878) to (8.4483005 7.4620132 6.0200878) with tilt (-0.0012835982 -0.26447633 -0.00083941292) triclinic box = (-8.4483005 -7.4638754 -6.0200878) to (8.4483005 7.4638754 6.0200878) with tilt (-0.0012835982 -0.26447633 -0.00083941292) triclinic box = (-8.4483005 -7.4638754 -6.0215902) to (8.4483005 7.4638754 6.0215902) with tilt (-0.0012835982 -0.26447633 -0.00083941292) triclinic box = (-8.4483005 -7.4638754 -6.0215902) to (8.4483005 7.4638754 6.0215902) with tilt (-0.0012839185 -0.26447633 -0.00083941292) triclinic box = (-8.4483005 -7.4638754 -6.0215902) to (8.4483005 7.4638754 6.0215902) with tilt (-0.0012839185 -0.26454234 -0.00083941292) triclinic box = (-8.4483005 -7.4638754 -6.0215902) to (8.4483005 7.4638754 6.0215902) with tilt (-0.0012839185 -0.26454234 -0.00083962241) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29168774 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020828804 estimated relative force accuracy = 6.2725325e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.04329717 -3.8207782 -10818.242 -8361.9703 -10242.078 57.224662 -1734.4448 45.370992 -88.10924 -10676.775 -8252.6231 -10108.145 56.47635 -1711.7639 44.777688 Loop time of 3.4e-07 on 1 procs for 0 steps with 216 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89208 ave 89208 max 89208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89208 Ave neighs/atom = 413 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4504083147257667008 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4504083147257667008 8.4504083147257667008 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4504083147257667008 8.4504083147257667008 y final -7.4657376511472905989 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4504083147257667008 8.4504083147257667008 y final -7.4657376511472905989 7.4657376511472905989 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4504083147257667008 8.4504083147257667008 y final -7.4657376511472905989 7.4657376511472905989 z final -6.0230925797286332113 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4504083147257667008 8.4504083147257667008 y final -7.4657376511472905989 7.4657376511472905989 z final -6.0230925797286332113 6.0230925797286332113 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4504083147257667008 8.4504083147257667008 y final -7.4657376511472905989 7.4657376511472905989 z final -6.0230925797286332113 6.0230925797286332113 xy final -0.0012842388372394564124 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4504083147257667008 8.4504083147257667008 y final -7.4657376511472905989 7.4657376511472905989 z final -6.0230925797286332113 6.0230925797286332113 xy final -0.0012842388372394564124 xz final -0.26460834118860965258 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4504083147257667008 8.4504083147257667008 y final -7.4657376511472905989 7.4657376511472905989 z final -6.0230925797286332113 6.0230925797286332113 xy final -0.0012842388372394564124 xz final -0.26460834118860965258 yz final -0.0008398318973767267227 remap Changing box ... triclinic box = (-8.4504083 -7.4638754 -6.0215902) to (8.4504083 7.4638754 6.0215902) with tilt (-0.0012839185 -0.26454234 -0.00083962241) triclinic box = (-8.4504083 -7.4657377 -6.0215902) to (8.4504083 7.4657377 6.0215902) with tilt (-0.0012839185 -0.26454234 -0.00083962241) triclinic box = (-8.4504083 -7.4657377 -6.0230926) to (8.4504083 7.4657377 6.0230926) with tilt (-0.0012839185 -0.26454234 -0.00083962241) triclinic box = (-8.4504083 -7.4657377 -6.0230926) to (8.4504083 7.4657377 6.0230926) with tilt (-0.0012842388 -0.26454234 -0.00083962241) triclinic box = (-8.4504083 -7.4657377 -6.0230926) to (8.4504083 7.4657377 6.0230926) with tilt (-0.0012842388 -0.26460834 -0.00083962241) triclinic box = (-8.4504083 -7.4657377 -6.0230926) to (8.4504083 7.4657377 6.0230926) with tilt (-0.0012842388 -0.26460834 -0.0008398319) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29167542 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020842966 estimated relative force accuracy = 6.2767973e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.048753308 -3.8207114 -11552.724 -9094.9448 -10976.066 57.234368 -1735.3966 45.381528 -88.107698 -11401.652 -8976.0127 -10832.535 56.48593 -1712.7032 44.788085 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89172 ave 89172 max 89172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89172 Ave neighs/atom = 412.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4525161741208076904 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4525161741208076904 8.4525161741208076904 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4525161741208076904 8.4525161741208076904 y final -7.4675998955102596 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4525161741208076904 8.4525161741208076904 y final -7.4675998955102596 7.4675998955102596 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4525161741208076904 8.4525161741208076904 y final -7.4675998955102596 7.4675998955102596 z final -6.024594972489851763 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4525161741208076904 8.4525161741208076904 y final -7.4675998955102596 7.4675998955102596 z final -6.024594972489851763 6.024594972489851763 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4525161741208076904 8.4525161741208076904 y final -7.4675998955102596 7.4675998955102596 z final -6.024594972489851763 6.024594972489851763 xy final -0.0012845591761861359977 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4525161741208076904 8.4525161741208076904 y final -7.4675998955102596 7.4675998955102596 z final -6.024594972489851763 6.024594972489851763 xy final -0.0012845591761861359977 xz final -0.26467434476585793846 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4525161741208076904 8.4525161741208076904 y final -7.4675998955102596 7.4675998955102596 z final -6.024594972489851763 6.024594972489851763 xy final -0.0012845591761861359977 xz final -0.26467434476585793846 yz final -0.00084004138400615448699 remap Changing box ... triclinic box = (-8.4525162 -7.4657377 -6.0230926) to (8.4525162 7.4657377 6.0230926) with tilt (-0.0012842388 -0.26460834 -0.0008398319) triclinic box = (-8.4525162 -7.4675999 -6.0230926) to (8.4525162 7.4675999 6.0230926) with tilt (-0.0012842388 -0.26460834 -0.0008398319) triclinic box = (-8.4525162 -7.4675999 -6.024595) to (8.4525162 7.4675999 6.024595) with tilt (-0.0012842388 -0.26460834 -0.0008398319) triclinic box = (-8.4525162 -7.4675999 -6.024595) to (8.4525162 7.4675999 6.024595) with tilt (-0.0012845592 -0.26460834 -0.0008398319) triclinic box = (-8.4525162 -7.4675999 -6.024595) to (8.4525162 7.4675999 6.024595) with tilt (-0.0012845592 -0.26467434 -0.0008398319) triclinic box = (-8.4525162 -7.4675999 -6.024595) to (8.4525162 7.4675999 6.024595) with tilt (-0.0012845592 -0.26467434 -0.00084004138) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166311 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020857136 estimated relative force accuracy = 6.2810646e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.054210336 -3.8206392 -12286.37 -9827.2662 -11709.295 57.217922 -1736.3048 45.372224 -88.106034 -12125.705 -9698.7576 -11556.176 56.469698 -1713.5996 44.778904 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89118 ave 89118 max 89118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89118 Ave neighs/atom = 412.58333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4546240335158504564 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4546240335158504564 8.4546240335158504564 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4546240335158504564 8.4546240335158504564 y final -7.4694621398732303774 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4546240335158504564 8.4546240335158504564 y final -7.4694621398732303774 7.4694621398732303774 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4546240335158504564 8.4546240335158504564 y final -7.4694621398732303774 7.4694621398732303774 z final -6.026097365251072091 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4546240335158504564 8.4546240335158504564 y final -7.4694621398732303774 7.4694621398732303774 z final -6.026097365251072091 6.026097365251072091 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4546240335158504564 8.4546240335158504564 y final -7.4694621398732303774 7.4694621398732303774 z final -6.026097365251072091 6.026097365251072091 xy final -0.0012848795151328160167 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4546240335158504564 8.4546240335158504564 y final -7.4694621398732303774 7.4694621398732303774 z final -6.026097365251072091 6.026097365251072091 xy final -0.0012848795151328160167 xz final -0.26474034834310633535 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4546240335158504564 8.4546240335158504564 y final -7.4694621398732303774 7.4694621398732303774 z final -6.026097365251072091 6.026097365251072091 xy final -0.0012848795151328160167 xz final -0.26474034834310633535 yz final -0.00084025087063558257655 remap Changing box ... triclinic box = (-8.454624 -7.4675999 -6.024595) to (8.454624 7.4675999 6.024595) with tilt (-0.0012845592 -0.26467434 -0.00084004138) triclinic box = (-8.454624 -7.4694621 -6.024595) to (8.454624 7.4694621 6.024595) with tilt (-0.0012845592 -0.26467434 -0.00084004138) triclinic box = (-8.454624 -7.4694621 -6.0260974) to (8.454624 7.4694621 6.0260974) with tilt (-0.0012845592 -0.26467434 -0.00084004138) triclinic box = (-8.454624 -7.4694621 -6.0260974) to (8.454624 7.4694621 6.0260974) with tilt (-0.0012848795 -0.26467434 -0.00084004138) triclinic box = (-8.454624 -7.4694621 -6.0260974) to (8.454624 7.4694621 6.0260974) with tilt (-0.0012848795 -0.26474035 -0.00084004138) triclinic box = (-8.454624 -7.4694621 -6.0260974) to (8.454624 7.4694621 6.0260974) with tilt (-0.0012848795 -0.26474035 -0.00084025087) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2916508 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020871315 estimated relative force accuracy = 6.2853345e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.05966803 -3.8205618 -13019.181 -10558.791 -12441.745 57.272668 -1737.1146 45.411973 -88.104248 -12848.933 -10420.716 -12279.048 56.523729 -1714.3988 44.818132 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89064 ave 89064 max 89064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89064 Ave neighs/atom = 412.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456731892910891446 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456731892910891446 8.456731892910891446 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456731892910891446 8.456731892910891446 y final -7.4713243842361993785 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456731892910891446 8.456731892910891446 y final -7.4713243842361993785 7.4713243842361993785 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456731892910891446 8.456731892910891446 y final -7.4713243842361993785 7.4713243842361993785 z final -6.0275997580122906427 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456731892910891446 8.456731892910891446 y final -7.4713243842361993785 7.4713243842361993785 z final -6.0275997580122906427 6.0275997580122906427 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456731892910891446 8.456731892910891446 y final -7.4713243842361993785 7.4713243842361993785 z final -6.0275997580122906427 6.0275997580122906427 xy final -0.001285199854079495602 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456731892910891446 8.456731892910891446 y final -7.4713243842361993785 7.4713243842361993785 z final -6.0275997580122906427 6.0275997580122906427 xy final -0.001285199854079495602 xz final -0.26480635192035462122 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456731892910891446 8.456731892910891446 y final -7.4713243842361993785 7.4713243842361993785 z final -6.0275997580122906427 6.0275997580122906427 xy final -0.001285199854079495602 xz final -0.26480635192035462122 yz final -0.00084046035726501044927 remap Changing box ... triclinic box = (-8.4567319 -7.4694621 -6.0260974) to (8.4567319 7.4694621 6.0260974) with tilt (-0.0012848795 -0.26474035 -0.00084025087) triclinic box = (-8.4567319 -7.4713244 -6.0260974) to (8.4567319 7.4713244 6.0260974) with tilt (-0.0012848795 -0.26474035 -0.00084025087) triclinic box = (-8.4567319 -7.4713244 -6.0275998) to (8.4567319 7.4713244 6.0275998) with tilt (-0.0012848795 -0.26474035 -0.00084025087) triclinic box = (-8.4567319 -7.4713244 -6.0275998) to (8.4567319 7.4713244 6.0275998) with tilt (-0.0012851999 -0.26474035 -0.00084025087) triclinic box = (-8.4567319 -7.4713244 -6.0275998) to (8.4567319 7.4713244 6.0275998) with tilt (-0.0012851999 -0.26480635 -0.00084025087) triclinic box = (-8.4567319 -7.4713244 -6.0275998) to (8.4567319 7.4713244 6.0275998) with tilt (-0.0012851999 -0.26480635 -0.00084046036) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29163849 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020885502 estimated relative force accuracy = 6.2896068e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.065125517 -3.8204804 -13751.481 -11289.741 -13173.592 57.292041 -1738.11 45.428141 -88.102373 -13571.656 -11142.108 -13001.325 56.542848 -1715.3812 44.83409 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89064 ave 89064 max 89064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89064 Ave neighs/atom = 412.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4588397523059359884 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4588397523059359884 8.4588397523059359884 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4588397523059359884 8.4588397523059359884 y final -7.473186628599170156 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4588397523059359884 8.4588397523059359884 y final -7.473186628599170156 7.473186628599170156 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4588397523059359884 8.4588397523059359884 y final -7.473186628599170156 7.473186628599170156 z final -6.0291021507735100826 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4588397523059359884 8.4588397523059359884 y final -7.473186628599170156 7.473186628599170156 z final -6.0291021507735100826 6.0291021507735100826 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4588397523059359884 8.4588397523059359884 y final -7.473186628599170156 7.473186628599170156 z final -6.0291021507735100826 6.0291021507735100826 xy final -0.001285520193026175621 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4588397523059359884 8.4588397523059359884 y final -7.473186628599170156 7.473186628599170156 z final -6.0291021507735100826 6.0291021507735100826 xy final -0.001285520193026175621 xz final -0.2648723554976029626 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4588397523059359884 8.4588397523059359884 y final -7.473186628599170156 7.473186628599170156 z final -6.0291021507735100826 6.0291021507735100826 xy final -0.001285520193026175621 xz final -0.2648723554976029626 yz final -0.00084066984389443843041 remap Changing box ... triclinic box = (-8.4588398 -7.4713244 -6.0275998) to (8.4588398 7.4713244 6.0275998) with tilt (-0.0012851999 -0.26480635 -0.00084046036) triclinic box = (-8.4588398 -7.4731866 -6.0275998) to (8.4588398 7.4731866 6.0275998) with tilt (-0.0012851999 -0.26480635 -0.00084046036) triclinic box = (-8.4588398 -7.4731866 -6.0291022) to (8.4588398 7.4731866 6.0291022) with tilt (-0.0012851999 -0.26480635 -0.00084046036) triclinic box = (-8.4588398 -7.4731866 -6.0291022) to (8.4588398 7.4731866 6.0291022) with tilt (-0.0012855202 -0.26480635 -0.00084046036) triclinic box = (-8.4588398 -7.4731866 -6.0291022) to (8.4588398 7.4731866 6.0291022) with tilt (-0.0012855202 -0.26487236 -0.00084046036) triclinic box = (-8.4588398 -7.4731866 -6.0291022) to (8.4588398 7.4731866 6.0291022) with tilt (-0.0012855202 -0.26487236 -0.00084066984) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29162618 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020899697 estimated relative force accuracy = 6.2938817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.070582848 -3.8203938 -14483.078 -12019.821 -13904.698 57.303363 -1739.0321 45.437371 -88.100376 -14293.687 -11862.641 -13722.87 56.554022 -1716.2912 44.843198 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89028 ave 89028 max 89028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89028 Ave neighs/atom = 412.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4609476117009787544 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4609476117009787544 8.4609476117009787544 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4609476117009787544 8.4609476117009787544 y final -7.4750488729621409334 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4609476117009787544 8.4609476117009787544 y final -7.4750488729621409334 7.4750488729621409334 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4609476117009787544 8.4609476117009787544 y final -7.4750488729621409334 7.4750488729621409334 z final -6.0306045435347304107 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4609476117009787544 8.4609476117009787544 y final -7.4750488729621409334 7.4750488729621409334 z final -6.0306045435347304107 6.0306045435347304107 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4609476117009787544 8.4609476117009787544 y final -7.4750488729621409334 7.4750488729621409334 z final -6.0306045435347304107 6.0306045435347304107 xy final -0.0012858405319728554231 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4609476117009787544 8.4609476117009787544 y final -7.4750488729621409334 7.4750488729621409334 z final -6.0306045435347304107 6.0306045435347304107 xy final -0.0012858405319728554231 xz final -0.2649383590748513595 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4609476117009787544 8.4609476117009787544 y final -7.4750488729621409334 7.4750488729621409334 z final -6.0306045435347304107 6.0306045435347304107 xy final -0.0012858405319728554231 xz final -0.2649383590748513595 yz final -0.00084087933052386651996 remap Changing box ... triclinic box = (-8.4609476 -7.4731866 -6.0291022) to (8.4609476 7.4731866 6.0291022) with tilt (-0.0012855202 -0.26487236 -0.00084066984) triclinic box = (-8.4609476 -7.4750489 -6.0291022) to (8.4609476 7.4750489 6.0291022) with tilt (-0.0012855202 -0.26487236 -0.00084066984) triclinic box = (-8.4609476 -7.4750489 -6.0306045) to (8.4609476 7.4750489 6.0306045) with tilt (-0.0012855202 -0.26487236 -0.00084066984) triclinic box = (-8.4609476 -7.4750489 -6.0306045) to (8.4609476 7.4750489 6.0306045) with tilt (-0.0012858405 -0.26487236 -0.00084066984) triclinic box = (-8.4609476 -7.4750489 -6.0306045) to (8.4609476 7.4750489 6.0306045) with tilt (-0.0012858405 -0.26493836 -0.00084066984) triclinic box = (-8.4609476 -7.4750489 -6.0306045) to (8.4609476 7.4750489 6.0306045) with tilt (-0.0012858405 -0.26493836 -0.00084087933) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161388 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020913901 estimated relative force accuracy = 6.2981591e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.076040988 -3.8203029 -15214.027 -12749.337 -14635.161 57.335723 -1740.018 45.462473 -88.098278 -15015.078 -12582.617 -14443.78 56.585959 -1717.2643 44.867972 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88920 ave 88920 max 88920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88920 Ave neighs/atom = 411.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.463055471096019744 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.463055471096019744 8.463055471096019744 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.463055471096019744 8.463055471096019744 y final -7.4769111173251108227 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.463055471096019744 8.463055471096019744 y final -7.4769111173251108227 7.4769111173251108227 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.463055471096019744 8.463055471096019744 y final -7.4769111173251108227 7.4769111173251108227 z final -6.0321069362959489624 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.463055471096019744 8.463055471096019744 y final -7.4769111173251108227 7.4769111173251108227 z final -6.0321069362959489624 6.0321069362959489624 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.463055471096019744 8.463055471096019744 y final -7.4769111173251108227 7.4769111173251108227 z final -6.0321069362959489624 6.0321069362959489624 xy final -0.0012861608709195352252 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.463055471096019744 8.463055471096019744 y final -7.4769111173251108227 7.4769111173251108227 z final -6.0321069362959489624 6.0321069362959489624 xy final -0.0012861608709195352252 xz final -0.26500436265209964537 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.463055471096019744 8.463055471096019744 y final -7.4769111173251108227 7.4769111173251108227 z final -6.0321069362959489624 6.0321069362959489624 xy final -0.0012861608709195352252 xz final -0.26500436265209964537 yz final -0.00084108881715329439268 remap Changing box ... triclinic box = (-8.4630555 -7.4750489 -6.0306045) to (8.4630555 7.4750489 6.0306045) with tilt (-0.0012858405 -0.26493836 -0.00084087933) triclinic box = (-8.4630555 -7.4769111 -6.0306045) to (8.4630555 7.4769111 6.0306045) with tilt (-0.0012858405 -0.26493836 -0.00084087933) triclinic box = (-8.4630555 -7.4769111 -6.0321069) to (8.4630555 7.4769111 6.0321069) with tilt (-0.0012858405 -0.26493836 -0.00084087933) triclinic box = (-8.4630555 -7.4769111 -6.0321069) to (8.4630555 7.4769111 6.0321069) with tilt (-0.0012861609 -0.26493836 -0.00084087933) triclinic box = (-8.4630555 -7.4769111 -6.0321069) to (8.4630555 7.4769111 6.0321069) with tilt (-0.0012861609 -0.26500436 -0.00084087933) triclinic box = (-8.4630555 -7.4769111 -6.0321069) to (8.4630555 7.4769111 6.0321069) with tilt (-0.0012861609 -0.26500436 -0.00084108882) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29160157 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020928113 estimated relative force accuracy = 6.3024389e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.081498684 -3.8202024 -15943.634 -13475.785 -15364.157 56.773812 -1740.7219 45.431811 -88.095961 -15735.143 -13299.566 -15163.244 56.031396 -1717.9589 44.837711 Loop time of 3.4e-07 on 1 procs for 0 steps with 216 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88848 ave 88848 max 88848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88848 Ave neighs/atom = 411.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.46516333049106251 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.46516333049106251 8.46516333049106251 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.46516333049106251 8.46516333049106251 y final -7.4787733616880816001 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.46516333049106251 8.46516333049106251 y final -7.4787733616880816001 7.4787733616880816001 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.46516333049106251 8.46516333049106251 y final -7.4787733616880816001 7.4787733616880816001 z final -6.0336093290571692904 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.46516333049106251 8.46516333049106251 y final -7.4787733616880816001 7.4787733616880816001 z final -6.0336093290571692904 6.0336093290571692904 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.46516333049106251 8.46516333049106251 y final -7.4787733616880816001 7.4787733616880816001 z final -6.0336093290571692904 6.0336093290571692904 xy final -0.0012864812098662150273 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.46516333049106251 8.46516333049106251 y final -7.4787733616880816001 7.4787733616880816001 z final -6.0336093290571692904 6.0336093290571692904 xy final -0.0012864812098662150273 xz final -0.26507036622934804226 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.46516333049106251 8.46516333049106251 y final -7.4787733616880816001 7.4787733616880816001 z final -6.0336093290571692904 6.0336093290571692904 xy final -0.0012864812098662150273 xz final -0.26507036622934804226 yz final -0.00084129830378272237382 remap Changing box ... triclinic box = (-8.4651633 -7.4769111 -6.0321069) to (8.4651633 7.4769111 6.0321069) with tilt (-0.0012861609 -0.26500436 -0.00084108882) triclinic box = (-8.4651633 -7.4787734 -6.0321069) to (8.4651633 7.4787734 6.0321069) with tilt (-0.0012861609 -0.26500436 -0.00084108882) triclinic box = (-8.4651633 -7.4787734 -6.0336093) to (8.4651633 7.4787734 6.0336093) with tilt (-0.0012861609 -0.26500436 -0.00084108882) triclinic box = (-8.4651633 -7.4787734 -6.0336093) to (8.4651633 7.4787734 6.0336093) with tilt (-0.0012864812 -0.26500436 -0.00084108882) triclinic box = (-8.4651633 -7.4787734 -6.0336093) to (8.4651633 7.4787734 6.0336093) with tilt (-0.0012864812 -0.26507037 -0.00084108882) triclinic box = (-8.4651633 -7.4787734 -6.0336093) to (8.4651633 7.4787734 6.0336093) with tilt (-0.0012864812 -0.26507037 -0.0008412983) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29158926 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020942333 estimated relative force accuracy = 6.3067213e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.086957368 -3.8200999 -16672.705 -14203.004 -16093.139 57.363579 -1741.6201 45.474382 -88.093598 -16454.68 -14017.276 -15882.694 56.613451 -1718.8454 44.879726 Loop time of 3.51e-07 on 1 procs for 0 steps with 216 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88740 ave 88740 max 88740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88740 Ave neighs/atom = 410.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4672711898861070523 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4672711898861070523 8.4672711898861070523 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4672711898861070523 8.4672711898861070523 y final -7.4806356060510523776 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4672711898861070523 8.4672711898861070523 y final -7.4806356060510523776 7.4806356060510523776 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4672711898861070523 8.4672711898861070523 y final -7.4806356060510523776 7.4806356060510523776 z final -6.0351117218183887303 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4672711898861070523 8.4672711898861070523 y final -7.4806356060510523776 7.4806356060510523776 z final -6.0351117218183887303 6.0351117218183887303 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4672711898861070523 8.4672711898861070523 y final -7.4806356060510523776 7.4806356060510523776 z final -6.0351117218183887303 6.0351117218183887303 xy final -0.0012868015488128950463 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4672711898861070523 8.4672711898861070523 y final -7.4806356060510523776 7.4806356060510523776 z final -6.0351117218183887303 6.0351117218183887303 xy final -0.0012868015488128950463 xz final -0.26513636980659638365 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4672711898861070523 8.4672711898861070523 y final -7.4806356060510523776 7.4806356060510523776 z final -6.0351117218183887303 6.0351117218183887303 xy final -0.0012868015488128950463 xz final -0.26513636980659638365 yz final -0.00084150779041215046337 remap Changing box ... triclinic box = (-8.4672712 -7.4787734 -6.0336093) to (8.4672712 7.4787734 6.0336093) with tilt (-0.0012864812 -0.26507037 -0.0008412983) triclinic box = (-8.4672712 -7.4806356 -6.0336093) to (8.4672712 7.4806356 6.0336093) with tilt (-0.0012864812 -0.26507037 -0.0008412983) triclinic box = (-8.4672712 -7.4806356 -6.0351117) to (8.4672712 7.4806356 6.0351117) with tilt (-0.0012864812 -0.26507037 -0.0008412983) triclinic box = (-8.4672712 -7.4806356 -6.0351117) to (8.4672712 7.4806356 6.0351117) with tilt (-0.0012868015 -0.26507037 -0.0008412983) triclinic box = (-8.4672712 -7.4806356 -6.0351117) to (8.4672712 7.4806356 6.0351117) with tilt (-0.0012868015 -0.26513637 -0.0008412983) triclinic box = (-8.4672712 -7.4806356 -6.0351117) to (8.4672712 7.4806356 6.0351117) with tilt (-0.0012868015 -0.26513637 -0.00084150779) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29157696 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020956561 estimated relative force accuracy = 6.3110062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.09241639 -3.8199942 -17401.502 -14930.331 -16821.433 57.383766 -1742.5908 45.504505 -88.091159 -17173.947 -14735.091 -16601.463 56.633374 -1719.8034 44.909455 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88740 ave 88740 max 88740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88740 Ave neighs/atom = 410.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4693790492811480419 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4693790492811480419 8.4693790492811480419 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4693790492811480419 8.4693790492811480419 y final -7.4824978504140213786 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4693790492811480419 8.4693790492811480419 y final -7.4824978504140213786 7.4824978504140213786 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4693790492811480419 8.4693790492811480419 y final -7.4824978504140213786 7.4824978504140213786 z final -6.036614114579607282 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4693790492811480419 8.4693790492811480419 y final -7.4824978504140213786 7.4824978504140213786 z final -6.036614114579607282 6.036614114579607282 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4693790492811480419 8.4693790492811480419 y final -7.4824978504140213786 7.4824978504140213786 z final -6.036614114579607282 6.036614114579607282 xy final -0.0012871218877595746316 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4693790492811480419 8.4693790492811480419 y final -7.4824978504140213786 7.4824978504140213786 z final -6.036614114579607282 6.036614114579607282 xy final -0.0012871218877595746316 xz final -0.26520237338384466952 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4693790492811480419 8.4693790492811480419 y final -7.4824978504140213786 7.4824978504140213786 z final -6.036614114579607282 6.036614114579607282 xy final -0.0012871218877595746316 xz final -0.26520237338384466952 yz final -0.00084171727704157833609 remap Changing box ... triclinic box = (-8.469379 -7.4806356 -6.0351117) to (8.469379 7.4806356 6.0351117) with tilt (-0.0012868015 -0.26513637 -0.00084150779) triclinic box = (-8.469379 -7.4824979 -6.0351117) to (8.469379 7.4824979 6.0351117) with tilt (-0.0012868015 -0.26513637 -0.00084150779) triclinic box = (-8.469379 -7.4824979 -6.0366141) to (8.469379 7.4824979 6.0366141) with tilt (-0.0012868015 -0.26513637 -0.00084150779) triclinic box = (-8.469379 -7.4824979 -6.0366141) to (8.469379 7.4824979 6.0366141) with tilt (-0.0012871219 -0.26513637 -0.00084150779) triclinic box = (-8.469379 -7.4824979 -6.0366141) to (8.469379 7.4824979 6.0366141) with tilt (-0.0012871219 -0.26520237 -0.00084150779) triclinic box = (-8.469379 -7.4824979 -6.0366141) to (8.469379 7.4824979 6.0366141) with tilt (-0.0012871219 -0.26520237 -0.00084171728) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29156465 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020970798 estimated relative force accuracy = 6.3152936e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.09787539 -3.8198836 -18129.552 -15657.04 -17549.042 57.404371 -1743.6066 45.52406 -88.088609 -17892.476 -15452.297 -17319.558 56.653709 -1720.8059 44.928754 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 464.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88650 ave 88650 max 88650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88650 Ave neighs/atom = 410.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4714869086761908079 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4714869086761908079 8.4714869086761908079 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4714869086761908079 8.4714869086761908079 y final -7.4843600947769921561 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4714869086761908079 8.4714869086761908079 y final -7.4843600947769921561 7.4843600947769921561 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4714869086761908079 8.4714869086761908079 y final -7.4843600947769921561 7.4843600947769921561 z final -6.0381165073408276101 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4714869086761908079 8.4714869086761908079 y final -7.4843600947769921561 7.4843600947769921561 z final -6.0381165073408276101 6.0381165073408276101 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4714869086761908079 8.4714869086761908079 y final -7.4843600947769921561 7.4843600947769921561 z final -6.0381165073408276101 6.0381165073408276101 xy final -0.0012874422267062546506 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4714869086761908079 8.4714869086761908079 y final -7.4843600947769921561 7.4843600947769921561 z final -6.0381165073408276101 6.0381165073408276101 xy final -0.0012874422267062546506 xz final -0.26526837696109306641 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4714869086761908079 8.4714869086761908079 y final -7.4843600947769921561 7.4843600947769921561 z final -6.0381165073408276101 6.0381165073408276101 xy final -0.0012874422267062546506 xz final -0.26526837696109306641 yz final -0.00084192676367100631723 remap Changing box ... triclinic box = (-8.4714869 -7.4824979 -6.0366141) to (8.4714869 7.4824979 6.0366141) with tilt (-0.0012871219 -0.26520237 -0.00084171728) triclinic box = (-8.4714869 -7.4843601 -6.0366141) to (8.4714869 7.4843601 6.0366141) with tilt (-0.0012871219 -0.26520237 -0.00084171728) triclinic box = (-8.4714869 -7.4843601 -6.0381165) to (8.4714869 7.4843601 6.0381165) with tilt (-0.0012871219 -0.26520237 -0.00084171728) triclinic box = (-8.4714869 -7.4843601 -6.0381165) to (8.4714869 7.4843601 6.0381165) with tilt (-0.0012874422 -0.26520237 -0.00084171728) triclinic box = (-8.4714869 -7.4843601 -6.0381165) to (8.4714869 7.4843601 6.0381165) with tilt (-0.0012874422 -0.26526838 -0.00084171728) triclinic box = (-8.4714869 -7.4843601 -6.0381165) to (8.4714869 7.4843601 6.0381165) with tilt (-0.0012874422 -0.26526838 -0.00084192676) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29155235 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020985043 estimated relative force accuracy = 6.3195835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.10333524 -3.8197682 -18856.903 -16382.95 -18275.919 57.416926 -1744.5765 45.523481 -88.085947 -18610.317 -16168.714 -18036.93 56.666101 -1721.7631 44.928183 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88632 ave 88632 max 88632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88632 Ave neighs/atom = 410.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4735947680712335739 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4735947680712335739 8.4735947680712335739 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4735947680712335739 8.4735947680712335739 y final -7.4862223391399611572 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4735947680712335739 8.4735947680712335739 y final -7.4862223391399611572 7.4862223391399611572 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4735947680712335739 8.4735947680712335739 y final -7.4862223391399611572 7.4862223391399611572 z final -6.0396189001020461617 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4735947680712335739 8.4735947680712335739 y final -7.4862223391399611572 7.4862223391399611572 z final -6.0396189001020461617 6.0396189001020461617 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4735947680712335739 8.4735947680712335739 y final -7.4862223391399611572 7.4862223391399611572 z final -6.0396189001020461617 6.0396189001020461617 xy final -0.0012877625656529342359 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4735947680712335739 8.4735947680712335739 y final -7.4862223391399611572 7.4862223391399611572 z final -6.0396189001020461617 6.0396189001020461617 xy final -0.0012877625656529342359 xz final -0.26533438053834135228 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4735947680712335739 8.4735947680712335739 y final -7.4862223391399611572 7.4862223391399611572 z final -6.0396189001020461617 6.0396189001020461617 xy final -0.0012877625656529342359 xz final -0.26533438053834135228 yz final -0.00084213625030043418995 remap Changing box ... triclinic box = (-8.4735948 -7.4843601 -6.0381165) to (8.4735948 7.4843601 6.0381165) with tilt (-0.0012874422 -0.26526838 -0.00084192676) triclinic box = (-8.4735948 -7.4862223 -6.0381165) to (8.4735948 7.4862223 6.0381165) with tilt (-0.0012874422 -0.26526838 -0.00084192676) triclinic box = (-8.4735948 -7.4862223 -6.0396189) to (8.4735948 7.4862223 6.0396189) with tilt (-0.0012874422 -0.26526838 -0.00084192676) triclinic box = (-8.4735948 -7.4862223 -6.0396189) to (8.4735948 7.4862223 6.0396189) with tilt (-0.0012877626 -0.26526838 -0.00084192676) triclinic box = (-8.4735948 -7.4862223 -6.0396189) to (8.4735948 7.4862223 6.0396189) with tilt (-0.0012877626 -0.26533438 -0.00084192676) triclinic box = (-8.4735948 -7.4862223 -6.0396189) to (8.4735948 7.4862223 6.0396189) with tilt (-0.0012877626 -0.26533438 -0.00084213625) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29154004 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020999297 estimated relative force accuracy = 6.3238759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0.10879681 -3.8196467 -19583.383 -17108.168 -19001.743 57.432362 -1745.7634 45.541472 -88.083147 -19327.297 -16884.449 -18753.262 56.681335 -1722.9346 44.945938 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88560 ave 88560 max 88560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88560 Ave neighs/atom = 410 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 202.31718004420847024 found at scale 0.99875000000000002665 at step number -5 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 8.4208982831951697534 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 8.4208982831951697534 y final -7.4396662300657085964 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 8.4208982831951697534 y final -7.4396662300657085964 7.4396662300657085964 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 8.4208982831951697534 y final -7.4396662300657085964 7.4396662300657085964 z final -6.002059081071561053 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 8.4208982831951697534 y final -7.4396662300657085964 7.4396662300657085964 z final -6.002059081071561053 6.002059081071561053 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 8.4208982831951697534 y final -7.4396662300657085964 7.4396662300657085964 z final -6.002059081071561053 6.002059081071561053 xy final -0.0012797540919859385321 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 8.4208982831951697534 y final -7.4396662300657085964 7.4396662300657085964 z final -6.002059081071561053 6.002059081071561053 xy final -0.0012797540919859385321 xz final -0.26368429110713281771 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4208982831951697534 8.4208982831951697534 y final -7.4396662300657085964 7.4396662300657085964 z final -6.002059081071561053 6.002059081071561053 xy final -0.0012797540919859385321 xz final -0.26368429110713281771 yz final -0.0008368990845647350952 remap Changing box ... triclinic box = (-8.4208983 -7.4862223 -6.0396189) to (8.4208983 7.4862223 6.0396189) with tilt (-0.0012877626 -0.26533438 -0.00084213625) triclinic box = (-8.4208983 -7.4396662 -6.0396189) to (8.4208983 7.4396662 6.0396189) with tilt (-0.0012877626 -0.26533438 -0.00084213625) triclinic box = (-8.4208983 -7.4396662 -6.0020591) to (8.4208983 7.4396662 6.0020591) with tilt (-0.0012877626 -0.26533438 -0.00084213625) triclinic box = (-8.4208983 -7.4396662 -6.0020591) to (8.4208983 7.4396662 6.0020591) with tilt (-0.0012797541 -0.26533438 -0.00084213625) triclinic box = (-8.4208983 -7.4396662 -6.0020591) to (8.4208983 7.4396662 6.0020591) with tilt (-0.0012797541 -0.26368429 -0.00084213625) triclinic box = (-8.4208983 -7.4396662 -6.0020591) to (8.4208983 7.4396662 6.0020591) with tilt (-0.0012797541 -0.26368429 -0.00083689908) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184786 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020645455 estimated relative force accuracy = 6.2173174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.37 | 15.37 | 15.37 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1031 0 -3.8212189 -1207.2949 1230.5707 -638.26947 56.988718 -1720.3071 45.183861 -88.119401 -1191.5074 1214.4789 -629.92299 56.243491 -1697.8111 44.593004 1047 0 -3.8212445 4.2146968 8.6573605 6.0251745 0.7250221 -3.0319571 -0.10680303 -88.119993 4.1595824 8.5441505 5.9463849 0.71554118 -2.992309 -0.1054064 Loop time of 0.106248 on 1 procs for 16 steps with 216 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1194014477205 -88.119993114868 -88.119993114868 Force two-norm initial, final = 131.24053 0.04041908 Force max component initial, final = 104.31621 0.035482318 Final line search alpha, max atom move = 0.001407477 4.9940545e-05 Iterations, force evaluations = 16 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037344 | 0.037344 | 0.037344 | 0.0 | 35.15 Bond | 0.0089192 | 0.0089192 | 0.0089192 | 0.0 | 8.39 Kspace | 0.021872 | 0.021872 | 0.021872 | 0.0 | 20.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003991 | 0.0003991 | 0.0003991 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8075e-05 | 1.8075e-05 | 1.8075e-05 | 0.0 | 0.02 Other | | 0.0377 | | | 35.48 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90504 ave 90504 max 90504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90504 Ave neighs/atom = 419 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186236 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020621565 estimated relative force accuracy = 6.2101231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.045309252 -3.8212445 0.2953001 0.29279825 0.095098976 0.72467374 0.031044762 -0.10729472 -88.119993 0.29143853 0.2889694 0.093855392 0.71519737 0.030638798 -0.10589166 1213 0.00077264465 -3.8213229 -3893.9737 -826.66828 -2659 22.724806 -2263.5407 17.314549 -88.121799 -3843.0532 -815.85816 -2624.229 22.42764 -2233.941 17.088132 Loop time of 0.564345 on 1 procs for 166 steps with 216 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.119993089378 -88.1217978662598 -88.1217993347342 Force two-norm initial, final = 14.886867 0.23014979 Force max component initial, final = 1.0448562 0.017817609 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 166 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30841 | 0.30841 | 0.30841 | 0.0 | 54.65 Bond | 0.07287 | 0.07287 | 0.07287 | 0.0 | 12.91 Kspace | 0.17881 | 0.17881 | 0.17881 | 0.0 | 31.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032512 | 0.0032512 | 0.0032512 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009969 | | | 0.18 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90072 ave 90072 max 90072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90072 Ave neighs/atom = 417 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 5 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.4152936639096118654 variable xhi_orig string $(xhi) variable xhi_orig string 8.4152936639096118654 variable ylo_orig string $(ylo) variable ylo_orig string -7.4449142501159135676 variable yhi_orig string $(yhi) variable yhi_orig string 7.4449142501159135676 variable zlo_orig string $(zlo) variable zlo_orig string -6.0005726597178803416 variable zhi_orig string $(zhi) variable zhi_orig string 6.0005726597178803416 variable xy_orig string $(xy) variable xy_orig string -0.00051203690520745890474 variable xz_orig string $(xz) variable xz_orig string -0.28779798215757340651 variable yz_orig string $(yz) variable yz_orig string -0.00031838125868179117028 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3732171955900636107 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3732171955900636107 8.3732171955900636107 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3732171955900636107 8.3732171955900636107 y final -7.4076896788653341375 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3732171955900636107 8.3732171955900636107 y final -7.4076896788653341375 7.4076896788653341375 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3732171955900636107 8.3732171955900636107 y final -7.4076896788653341375 7.4076896788653341375 z final -5.9705697964192907534 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3732171955900636107 8.3732171955900636107 y final -7.4076896788653341375 7.4076896788653341375 z final -5.9705697964192907534 5.9705697964192907534 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3732171955900636107 8.3732171955900636107 y final -7.4076896788653341375 7.4076896788653341375 z final -5.9705697964192907534 5.9705697964192907534 xy final -0.00050947672068142157552 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3732171955900636107 8.3732171955900636107 y final -7.4076896788653341375 7.4076896788653341375 z final -5.9705697964192907534 5.9705697964192907534 xy final -0.00050947672068142157552 xz final -0.28635899224678551533 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3732171955900636107 8.3732171955900636107 y final -7.4076896788653341375 7.4076896788653341375 z final -5.9705697964192907534 5.9705697964192907534 xy final -0.00050947672068142157552 xz final -0.28635899224678551533 yz final -0.00031678935238838219247 remap Changing box ... triclinic box = (-8.3732172 -7.4449143 -6.0005727) to (8.3732172 7.4449143 6.0005727) with tilt (-0.00051203691 -0.28779798 -0.00031838126) triclinic box = (-8.3732172 -7.4076897 -6.0005727) to (8.3732172 7.4076897 6.0005727) with tilt (-0.00051203691 -0.28779798 -0.00031838126) triclinic box = (-8.3732172 -7.4076897 -5.9705698) to (8.3732172 7.4076897 5.9705698) with tilt (-0.00051203691 -0.28779798 -0.00031838126) triclinic box = (-8.3732172 -7.4076897 -5.9705698) to (8.3732172 7.4076897 5.9705698) with tilt (-0.00050947672 -0.28779798 -0.00031838126) triclinic box = (-8.3732172 -7.4076897 -5.9705698) to (8.3732172 7.4076897 5.9705698) with tilt (-0.00050947672 -0.28635899 -0.00031838126) triclinic box = (-8.3732172 -7.4076897 -5.9705698) to (8.3732172 7.4076897 5.9705698) with tilt (-0.00050947672 -0.28635899 -0.00031678935) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210857 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020342927 estimated relative force accuracy = 6.126212e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.11053591 -3.8207458 11104.957 14149.025 12331.027 22.57989 -2247.5457 17.206432 -88.108493 10959.74 13964.002 12169.778 22.284619 -2218.1551 16.981428 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91656 ave 91656 max 91656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91656 Ave neighs/atom = 424.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12364.506631585352807 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3753210190060407569 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3753210190060407569 8.3753210190060407569 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3753210190060407569 8.3753210190060407569 y final -7.4095509074278629313 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3753210190060407569 8.3753210190060407569 y final -7.4095509074278629313 7.4095509074278629313 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3753210190060407569 8.3753210190060407569 y final -7.4095509074278629313 7.4095509074278629313 z final -5.9720699395842204993 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3753210190060407569 8.3753210190060407569 y final -7.4095509074278629313 7.4095509074278629313 z final -5.9720699395842204993 5.9720699395842204993 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3753210190060407569 8.3753210190060407569 y final -7.4095509074278629313 7.4095509074278629313 z final -5.9720699395842204993 5.9720699395842204993 xy final -0.00050960472990772343656 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3753210190060407569 8.3753210190060407569 y final -7.4095509074278629313 7.4095509074278629313 z final -5.9720699395842204993 5.9720699395842204993 xy final -0.00050960472990772343656 xz final -0.28643094174232491822 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3753210190060407569 8.3753210190060407569 y final -7.4095509074278629313 7.4095509074278629313 z final -5.9720699395842204993 5.9720699395842204993 xy final -0.00050960472990772343656 xz final -0.28643094174232491822 yz final -0.00031686894770305263323 remap Changing box ... triclinic box = (-8.375321 -7.4076897 -5.9705698) to (8.375321 7.4076897 5.9705698) with tilt (-0.00050947672 -0.28635899 -0.00031678935) triclinic box = (-8.375321 -7.4095509 -5.9705698) to (8.375321 7.4095509 5.9705698) with tilt (-0.00050947672 -0.28635899 -0.00031678935) triclinic box = (-8.375321 -7.4095509 -5.9720699) to (8.375321 7.4095509 5.9720699) with tilt (-0.00050947672 -0.28635899 -0.00031678935) triclinic box = (-8.375321 -7.4095509 -5.9720699) to (8.375321 7.4095509 5.9720699) with tilt (-0.00050960473 -0.28635899 -0.00031678935) triclinic box = (-8.375321 -7.4095509 -5.9720699) to (8.375321 7.4095509 5.9720699) with tilt (-0.00050960473 -0.28643094 -0.00031678935) triclinic box = (-8.375321 -7.4095509 -5.9720699) to (8.375321 7.4095509 5.9720699) with tilt (-0.00050960473 -0.28643094 -0.00031686895) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209625 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002035678 estimated relative force accuracy = 6.1303839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.10502786 -3.820825 10347.002 13392.634 11573.606 22.586048 -2248.6068 17.207767 -88.110318 10211.697 13217.502 11422.261 22.290696 -2219.2023 16.982746 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11617.153315739758909 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3774248424220196796 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3774248424220196796 8.3774248424220196796 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3774248424220196796 8.3774248424220196796 y final -7.4114121359903926134 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3774248424220196796 8.3774248424220196796 y final -7.4114121359903926134 7.4114121359903926134 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3774248424220196796 8.3774248424220196796 y final -7.4114121359903926134 7.4114121359903926134 z final -5.9735700827491502451 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3774248424220196796 8.3774248424220196796 y final -7.4114121359903926134 7.4114121359903926134 z final -5.9735700827491502451 5.9735700827491502451 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3774248424220196796 8.3774248424220196796 y final -7.4114121359903926134 7.4114121359903926134 z final -5.9735700827491502451 5.9735700827491502451 xy final -0.00050973273913402540602 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3774248424220196796 8.3774248424220196796 y final -7.4114121359903926134 7.4114121359903926134 z final -5.9735700827491502451 5.9735700827491502451 xy final -0.00050973273913402540602 xz final -0.28650289123786432111 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3774248424220196796 8.3774248424220196796 y final -7.4114121359903926134 7.4114121359903926134 z final -5.9735700827491502451 5.9735700827491502451 xy final -0.00050973273913402540602 xz final -0.28650289123786432111 yz final -0.0003169485430177231282 remap Changing box ... triclinic box = (-8.3774248 -7.4095509 -5.9720699) to (8.3774248 7.4095509 5.9720699) with tilt (-0.00050960473 -0.28643094 -0.00031686895) triclinic box = (-8.3774248 -7.4114121 -5.9720699) to (8.3774248 7.4114121 5.9720699) with tilt (-0.00050960473 -0.28643094 -0.00031686895) triclinic box = (-8.3774248 -7.4114121 -5.9735701) to (8.3774248 7.4114121 5.9735701) with tilt (-0.00050960473 -0.28643094 -0.00031686895) triclinic box = (-8.3774248 -7.4114121 -5.9735701) to (8.3774248 7.4114121 5.9735701) with tilt (-0.00050973274 -0.28643094 -0.00031686895) triclinic box = (-8.3774248 -7.4114121 -5.9735701) to (8.3774248 7.4114121 5.9735701) with tilt (-0.00050973274 -0.28650289 -0.00031686895) triclinic box = (-8.3774248 -7.4114121 -5.9735701) to (8.3774248 7.4114121 5.9735701) with tilt (-0.00050973274 -0.28650289 -0.00031694854) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208393 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020370642 estimated relative force accuracy = 6.1345583e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.099519954 -3.8208985 9589.7669 12637 10817.051 22.592523 -2249.6803 17.213005 -88.112013 9464.3641 12471.749 10675.599 22.297087 -2220.2619 16.987915 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10870.570941862908512 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3795286658379968259 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3795286658379968259 8.3795286658379968259 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3795286658379968259 8.3795286658379968259 y final -7.4132733645529214073 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3795286658379968259 8.3795286658379968259 y final -7.4132733645529214073 7.4132733645529214073 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3795286658379968259 8.3795286658379968259 y final -7.4132733645529214073 7.4132733645529214073 z final -5.9750702259140791028 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3795286658379968259 8.3795286658379968259 y final -7.4132733645529214073 7.4132733645529214073 z final -5.9750702259140791028 5.9750702259140791028 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3795286658379968259 8.3795286658379968259 y final -7.4132733645529214073 7.4132733645529214073 z final -5.9750702259140791028 5.9750702259140791028 xy final -0.00050986074836032726706 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3795286658379968259 8.3795286658379968259 y final -7.4132733645529214073 7.4132733645529214073 z final -5.9750702259140791028 5.9750702259140791028 xy final -0.00050986074836032726706 xz final -0.28657484073340372399 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3795286658379968259 8.3795286658379968259 y final -7.4132733645529214073 7.4132733645529214073 z final -5.9750702259140791028 5.9750702259140791028 xy final -0.00050986074836032726706 xz final -0.28657484073340372399 yz final -0.00031702813833239356896 remap Changing box ... triclinic box = (-8.3795287 -7.4114121 -5.9735701) to (8.3795287 7.4114121 5.9735701) with tilt (-0.00050973274 -0.28650289 -0.00031694854) triclinic box = (-8.3795287 -7.4132734 -5.9735701) to (8.3795287 7.4132734 5.9735701) with tilt (-0.00050973274 -0.28650289 -0.00031694854) triclinic box = (-8.3795287 -7.4132734 -5.9750702) to (8.3795287 7.4132734 5.9750702) with tilt (-0.00050973274 -0.28650289 -0.00031694854) triclinic box = (-8.3795287 -7.4132734 -5.9750702) to (8.3795287 7.4132734 5.9750702) with tilt (-0.00050986075 -0.28650289 -0.00031694854) triclinic box = (-8.3795287 -7.4132734 -5.9750702) to (8.3795287 7.4132734 5.9750702) with tilt (-0.00050986075 -0.28657484 -0.00031694854) triclinic box = (-8.3795287 -7.4132734 -5.9750702) to (8.3795287 7.4132734 5.9750702) with tilt (-0.00050986075 -0.28657484 -0.00031702814) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207162 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020384512 estimated relative force accuracy = 6.1387351e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.09401131 -3.8209654 8833.6848 11882.383 10061.473 22.597703 -2250.5417 17.219604 -88.113555 8718.169 11727.001 9929.9014 22.302198 -2221.1119 16.994428 Loop time of 3.41e-07 on 1 procs for 0 steps with 216 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91278 ave 91278 max 91278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91278 Ave neighs/atom = 422.58333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10125.023696740079686 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3816324892539739722 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3816324892539739722 8.3816324892539739722 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3816324892539739722 8.3816324892539739722 y final -7.4151345931154502011 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3816324892539739722 8.3816324892539739722 y final -7.4151345931154502011 7.4151345931154502011 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3816324892539739722 8.3816324892539739722 y final -7.4151345931154502011 7.4151345931154502011 z final -5.9765703690790088487 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3816324892539739722 8.3816324892539739722 y final -7.4151345931154502011 7.4151345931154502011 z final -5.9765703690790088487 5.9765703690790088487 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3816324892539739722 8.3816324892539739722 y final -7.4151345931154502011 7.4151345931154502011 z final -5.9765703690790088487 5.9765703690790088487 xy final -0.00050998875758662901968 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3816324892539739722 8.3816324892539739722 y final -7.4151345931154502011 7.4151345931154502011 z final -5.9765703690790088487 5.9765703690790088487 xy final -0.00050998875758662901968 xz final -0.28664679022894312688 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3816324892539739722 8.3816324892539739722 y final -7.4151345931154502011 7.4151345931154502011 z final -5.9765703690790088487 5.9765703690790088487 xy final -0.00050998875758662901968 xz final -0.28664679022894312688 yz final -0.00031710773364706400972 remap Changing box ... triclinic box = (-8.3816325 -7.4132734 -5.9750702) to (8.3816325 7.4132734 5.9750702) with tilt (-0.00050986075 -0.28657484 -0.00031702814) triclinic box = (-8.3816325 -7.4151346 -5.9750702) to (8.3816325 7.4151346 5.9750702) with tilt (-0.00050986075 -0.28657484 -0.00031702814) triclinic box = (-8.3816325 -7.4151346 -5.9765704) to (8.3816325 7.4151346 5.9765704) with tilt (-0.00050986075 -0.28657484 -0.00031702814) triclinic box = (-8.3816325 -7.4151346 -5.9765704) to (8.3816325 7.4151346 5.9765704) with tilt (-0.00050998876 -0.28657484 -0.00031702814) triclinic box = (-8.3816325 -7.4151346 -5.9765704) to (8.3816325 7.4151346 5.9765704) with tilt (-0.00050998876 -0.28664679 -0.00031702814) triclinic box = (-8.3816325 -7.4151346 -5.9765704) to (8.3816325 7.4151346 5.9765704) with tilt (-0.00050998876 -0.28664679 -0.00031710773) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920593 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002039839 estimated relative force accuracy = 6.1429145e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.088500275 -3.8210262 8078.4695 11129.786 9306.7215 22.343622 -2251.2666 17.108106 -88.114958 7972.8295 10984.245 9185.0199 22.05144 -2221.8274 16.884388 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91134 ave 91134 max 91134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91134 Ave neighs/atom = 421.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9380.6982199428584863 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3837363126699511184 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3837363126699511184 8.3837363126699511184 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3837363126699511184 8.3837363126699511184 y final -7.416995821677978995 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3837363126699511184 8.3837363126699511184 y final -7.416995821677978995 7.416995821677978995 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3837363126699511184 8.3837363126699511184 y final -7.416995821677978995 7.416995821677978995 z final -5.9780705122439377064 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3837363126699511184 8.3837363126699511184 y final -7.416995821677978995 7.416995821677978995 z final -5.9780705122439377064 5.9780705122439377064 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3837363126699511184 8.3837363126699511184 y final -7.416995821677978995 7.416995821677978995 z final -5.9780705122439377064 5.9780705122439377064 xy final -0.00051011676681293088072 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3837363126699511184 8.3837363126699511184 y final -7.416995821677978995 7.416995821677978995 z final -5.9780705122439377064 5.9780705122439377064 xy final -0.00051011676681293088072 xz final -0.28671873972448247425 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3837363126699511184 8.3837363126699511184 y final -7.416995821677978995 7.416995821677978995 z final -5.9780705122439377064 5.9780705122439377064 xy final -0.00051011676681293088072 xz final -0.28671873972448247425 yz final -0.00031718732896173445048 remap Changing box ... triclinic box = (-8.3837363 -7.4151346 -5.9765704) to (8.3837363 7.4151346 5.9765704) with tilt (-0.00050998876 -0.28664679 -0.00031710773) triclinic box = (-8.3837363 -7.4169958 -5.9765704) to (8.3837363 7.4169958 5.9765704) with tilt (-0.00050998876 -0.28664679 -0.00031710773) triclinic box = (-8.3837363 -7.4169958 -5.9780705) to (8.3837363 7.4169958 5.9780705) with tilt (-0.00050998876 -0.28664679 -0.00031710773) triclinic box = (-8.3837363 -7.4169958 -5.9780705) to (8.3837363 7.4169958 5.9780705) with tilt (-0.00051011677 -0.28664679 -0.00031710773) triclinic box = (-8.3837363 -7.4169958 -5.9780705) to (8.3837363 7.4169958 5.9780705) with tilt (-0.00051011677 -0.28671874 -0.00031710773) triclinic box = (-8.3837363 -7.4169958 -5.9780705) to (8.3837363 7.4169958 5.9780705) with tilt (-0.00051011677 -0.28671874 -0.00031718733) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204699 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020412276 estimated relative force accuracy = 6.1470963e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.082991093 -3.8210847 7323.652 10376.761 8552.3966 22.610698 -2252.2414 17.226904 -88.116307 7227.8826 10241.066 8440.5592 22.315024 -2222.7894 17.001633 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8636.5027312809816067 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3858401360859282647 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3858401360859282647 8.3858401360859282647 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3858401360859282647 8.3858401360859282647 y final -7.4188570502405086771 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3858401360859282647 8.3858401360859282647 y final -7.4188570502405086771 7.4188570502405086771 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3858401360859282647 8.3858401360859282647 y final -7.4188570502405086771 7.4188570502405086771 z final -5.9795706554088683404 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3858401360859282647 8.3858401360859282647 y final -7.4188570502405086771 7.4188570502405086771 z final -5.9795706554088683404 5.9795706554088683404 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3858401360859282647 8.3858401360859282647 y final -7.4188570502405086771 7.4188570502405086771 z final -5.9795706554088683404 5.9795706554088683404 xy final -0.00051024477603923285018 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3858401360859282647 8.3858401360859282647 y final -7.4188570502405086771 7.4188570502405086771 z final -5.9795706554088683404 5.9795706554088683404 xy final -0.00051024477603923285018 xz final -0.28679068922002193265 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3858401360859282647 8.3858401360859282647 y final -7.4188570502405086771 7.4188570502405086771 z final -5.9795706554088683404 5.9795706554088683404 xy final -0.00051024477603923285018 xz final -0.28679068922002193265 yz final -0.00031726692427640489124 remap Changing box ... triclinic box = (-8.3858401 -7.4169958 -5.9780705) to (8.3858401 7.4169958 5.9780705) with tilt (-0.00051011677 -0.28671874 -0.00031718733) triclinic box = (-8.3858401 -7.4188571 -5.9780705) to (8.3858401 7.4188571 5.9780705) with tilt (-0.00051011677 -0.28671874 -0.00031718733) triclinic box = (-8.3858401 -7.4188571 -5.9795707) to (8.3858401 7.4188571 5.9795707) with tilt (-0.00051011677 -0.28671874 -0.00031718733) triclinic box = (-8.3858401 -7.4188571 -5.9795707) to (8.3858401 7.4188571 5.9795707) with tilt (-0.00051024478 -0.28671874 -0.00031718733) triclinic box = (-8.3858401 -7.4188571 -5.9795707) to (8.3858401 7.4188571 5.9795707) with tilt (-0.00051024478 -0.28679069 -0.00031718733) triclinic box = (-8.3858401 -7.4188571 -5.9795707) to (8.3858401 7.4188571 5.9795707) with tilt (-0.00051024478 -0.28679069 -0.00031726692) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203468 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020426171 estimated relative force accuracy = 6.1512807e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.077481471 -3.8211373 6569.8517 9624.3057 7799.4337 22.622179 -2252.7734 17.23616 -88.11752 6483.9395 9498.4512 7697.4426 22.326355 -2223.3144 17.010768 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7893.2777684205939295 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.387943959501905411 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.387943959501905411 8.387943959501905411 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.387943959501905411 8.387943959501905411 y final -7.4207182788030374709 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.387943959501905411 8.387943959501905411 y final -7.4207182788030374709 7.4207182788030374709 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.387943959501905411 8.387943959501905411 y final -7.4207182788030374709 7.4207182788030374709 z final -5.9810707985737971981 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.387943959501905411 8.387943959501905411 y final -7.4207182788030374709 7.4207182788030374709 z final -5.9810707985737971981 5.9810707985737971981 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.387943959501905411 8.387943959501905411 y final -7.4207182788030374709 7.4207182788030374709 z final -5.9810707985737971981 5.9810707985737971981 xy final -0.00051037278526553471122 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.387943959501905411 8.387943959501905411 y final -7.4207182788030374709 7.4207182788030374709 z final -5.9810707985737971981 5.9810707985737971981 xy final -0.00051037278526553471122 xz final -0.28686263871556128002 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.387943959501905411 8.387943959501905411 y final -7.4207182788030374709 7.4207182788030374709 z final -5.9810707985737971981 5.9810707985737971981 xy final -0.00051037278526553471122 xz final -0.28686263871556128002 yz final -0.000317346519591075332 remap Changing box ... triclinic box = (-8.387944 -7.4188571 -5.9795707) to (8.387944 7.4188571 5.9795707) with tilt (-0.00051024478 -0.28679069 -0.00031726692) triclinic box = (-8.387944 -7.4207183 -5.9795707) to (8.387944 7.4207183 5.9795707) with tilt (-0.00051024478 -0.28679069 -0.00031726692) triclinic box = (-8.387944 -7.4207183 -5.9810708) to (8.387944 7.4207183 5.9810708) with tilt (-0.00051024478 -0.28679069 -0.00031726692) triclinic box = (-8.387944 -7.4207183 -5.9810708) to (8.387944 7.4207183 5.9810708) with tilt (-0.00051037279 -0.28679069 -0.00031726692) triclinic box = (-8.387944 -7.4207183 -5.9810708) to (8.387944 7.4207183 5.9810708) with tilt (-0.00051037279 -0.28686264 -0.00031726692) triclinic box = (-8.387944 -7.4207183 -5.9810708) to (8.387944 7.4207183 5.9810708) with tilt (-0.00051037279 -0.28686264 -0.00031734652) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29202236 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020440074 estimated relative force accuracy = 6.1554675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.071971548 -3.8211674 5819.1829 8878.4669 7048.7761 22.568827 -2251.9657 17.199134 -88.118214 5743.087 8762.3655 6956.6012 22.2737 -2222.5173 16.974225 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7154.0179064829362687 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3900477829178825573 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3900477829178825573 8.3900477829178825573 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3900477829178825573 8.3900477829178825573 y final -7.4225795073655653766 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3900477829178825573 8.3900477829178825573 y final -7.4225795073655653766 7.4225795073655653766 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3900477829178825573 8.3900477829178825573 y final -7.4225795073655653766 7.4225795073655653766 z final -5.982570941738726944 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3900477829178825573 8.3900477829178825573 y final -7.4225795073655653766 7.4225795073655653766 z final -5.982570941738726944 5.982570941738726944 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3900477829178825573 8.3900477829178825573 y final -7.4225795073655653766 7.4225795073655653766 z final -5.982570941738726944 5.982570941738726944 xy final -0.00051050079449183657226 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3900477829178825573 8.3900477829178825573 y final -7.4225795073655653766 7.4225795073655653766 z final -5.982570941738726944 5.982570941738726944 xy final -0.00051050079449183657226 xz final -0.28693458821110068291 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3900477829178825573 8.3900477829178825573 y final -7.4225795073655653766 7.4225795073655653766 z final -5.982570941738726944 5.982570941738726944 xy final -0.00051050079449183657226 xz final -0.28693458821110068291 yz final -0.00031742611490574577275 remap Changing box ... triclinic box = (-8.3900478 -7.4207183 -5.9810708) to (8.3900478 7.4207183 5.9810708) with tilt (-0.00051037279 -0.28686264 -0.00031734652) triclinic box = (-8.3900478 -7.4225795 -5.9810708) to (8.3900478 7.4225795 5.9810708) with tilt (-0.00051037279 -0.28686264 -0.00031734652) triclinic box = (-8.3900478 -7.4225795 -5.9825709) to (8.3900478 7.4225795 5.9825709) with tilt (-0.00051037279 -0.28686264 -0.00031734652) triclinic box = (-8.3900478 -7.4225795 -5.9825709) to (8.3900478 7.4225795 5.9825709) with tilt (-0.00051050079 -0.28686264 -0.00031734652) triclinic box = (-8.3900478 -7.4225795 -5.9825709) to (8.3900478 7.4225795 5.9825709) with tilt (-0.00051050079 -0.28693459 -0.00031734652) triclinic box = (-8.3900478 -7.4225795 -5.9825709) to (8.3900478 7.4225795 5.9825709) with tilt (-0.00051050079 -0.28693459 -0.00031742611) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201005 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020453985 estimated relative force accuracy = 6.1596568e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.066461228 -3.821209 5067.6646 8127.5495 6297.6969 22.636025 -2252.7843 17.24773 -88.119173 5001.3961 8021.2677 6215.3436 22.340019 -2223.3252 17.022186 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6412.6691339935978249 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3921516063338597036 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3921516063338597036 8.3921516063338597036 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3921516063338597036 8.3921516063338597036 y final -7.4244407359280941705 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3921516063338597036 8.3921516063338597036 y final -7.4244407359280941705 7.4244407359280941705 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3921516063338597036 8.3921516063338597036 y final -7.4244407359280941705 7.4244407359280941705 z final -5.9840710849036558017 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3921516063338597036 8.3921516063338597036 y final -7.4244407359280941705 7.4244407359280941705 z final -5.9840710849036558017 5.9840710849036558017 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3921516063338597036 8.3921516063338597036 y final -7.4244407359280941705 7.4244407359280941705 z final -5.9840710849036558017 5.9840710849036558017 xy final -0.00051062880371813832488 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3921516063338597036 8.3921516063338597036 y final -7.4244407359280941705 7.4244407359280941705 z final -5.9840710849036558017 5.9840710849036558017 xy final -0.00051062880371813832488 xz final -0.28700653770664008579 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3921516063338597036 8.3921516063338597036 y final -7.4244407359280941705 7.4244407359280941705 z final -5.9840710849036558017 5.9840710849036558017 xy final -0.00051062880371813832488 xz final -0.28700653770664008579 yz final -0.00031750571022041621351 remap Changing box ... triclinic box = (-8.3921516 -7.4225795 -5.9825709) to (8.3921516 7.4225795 5.9825709) with tilt (-0.00051050079 -0.28693459 -0.00031742611) triclinic box = (-8.3921516 -7.4244407 -5.9825709) to (8.3921516 7.4244407 5.9825709) with tilt (-0.00051050079 -0.28693459 -0.00031742611) triclinic box = (-8.3921516 -7.4244407 -5.9840711) to (8.3921516 7.4244407 5.9840711) with tilt (-0.00051050079 -0.28693459 -0.00031742611) triclinic box = (-8.3921516 -7.4244407 -5.9840711) to (8.3921516 7.4244407 5.9840711) with tilt (-0.0005106288 -0.28693459 -0.00031742611) triclinic box = (-8.3921516 -7.4244407 -5.9840711) to (8.3921516 7.4244407 5.9840711) with tilt (-0.0005106288 -0.28700654 -0.00031742611) triclinic box = (-8.3921516 -7.4244407 -5.9840711) to (8.3921516 7.4244407 5.9840711) with tilt (-0.0005106288 -0.28700654 -0.00031750571) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199774 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020467905 estimated relative force accuracy = 6.1638487e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.060950284 -3.8212472 4316.8073 7377.1056 5546.3472 22.640456 -2253.9112 17.252174 -88.120054 4260.3576 7280.6372 5473.8191 22.344392 -2224.4374 17.026572 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5671.604617859411519 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3942554297498386262 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3942554297498386262 8.3942554297498386262 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3942554297498386262 8.3942554297498386262 y final -7.4263019644906238526 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3942554297498386262 8.3942554297498386262 y final -7.4263019644906238526 7.4263019644906238526 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3942554297498386262 8.3942554297498386262 y final -7.4263019644906238526 7.4263019644906238526 z final -5.9855712280685855475 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3942554297498386262 8.3942554297498386262 y final -7.4263019644906238526 7.4263019644906238526 z final -5.9855712280685855475 5.9855712280685855475 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3942554297498386262 8.3942554297498386262 y final -7.4263019644906238526 7.4263019644906238526 z final -5.9855712280685855475 5.9855712280685855475 xy final -0.00051075681294444029434 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3942554297498386262 8.3942554297498386262 y final -7.4263019644906238526 7.4263019644906238526 z final -5.9855712280685855475 5.9855712280685855475 xy final -0.00051075681294444029434 xz final -0.28707848720217948868 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3942554297498386262 8.3942554297498386262 y final -7.4263019644906238526 7.4263019644906238526 z final -5.9855712280685855475 5.9855712280685855475 xy final -0.00051075681294444029434 xz final -0.28707848720217948868 yz final -0.00031758530553508670848 remap Changing box ... triclinic box = (-8.3942554 -7.4244407 -5.9840711) to (8.3942554 7.4244407 5.9840711) with tilt (-0.0005106288 -0.28700654 -0.00031750571) triclinic box = (-8.3942554 -7.426302 -5.9840711) to (8.3942554 7.426302 5.9840711) with tilt (-0.0005106288 -0.28700654 -0.00031750571) triclinic box = (-8.3942554 -7.426302 -5.9855712) to (8.3942554 7.426302 5.9855712) with tilt (-0.0005106288 -0.28700654 -0.00031750571) triclinic box = (-8.3942554 -7.426302 -5.9855712) to (8.3942554 7.426302 5.9855712) with tilt (-0.00051075681 -0.28700654 -0.00031750571) triclinic box = (-8.3942554 -7.426302 -5.9855712) to (8.3942554 7.426302 5.9855712) with tilt (-0.00051075681 -0.28707849 -0.00031750571) triclinic box = (-8.3942554 -7.426302 -5.9855712) to (8.3942554 7.426302 5.9855712) with tilt (-0.00051075681 -0.28707849 -0.00031758531) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198543 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020481832 estimated relative force accuracy = 6.168043e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.055442891 -3.8212789 3566.1341 6627.8106 4796.5863 22.6515 -2254.4964 17.260153 -88.120786 3519.5007 6541.1405 4733.8627 22.355292 -2225.0149 17.034446 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4931.5012937743849761 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3963592531658157725 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3963592531658157725 8.3963592531658157725 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3963592531658157725 8.3963592531658157725 y final -7.4281631930531526464 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3963592531658157725 8.3963592531658157725 y final -7.4281631930531526464 7.4281631930531526464 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3963592531658157725 8.3963592531658157725 y final -7.4281631930531526464 7.4281631930531526464 z final -5.9870713712335152934 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3963592531658157725 8.3963592531658157725 y final -7.4281631930531526464 7.4281631930531526464 z final -5.9870713712335152934 5.9870713712335152934 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3963592531658157725 8.3963592531658157725 y final -7.4281631930531526464 7.4281631930531526464 z final -5.9870713712335152934 5.9870713712335152934 xy final -0.00051088482217074215538 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3963592531658157725 8.3963592531658157725 y final -7.4281631930531526464 7.4281631930531526464 z final -5.9870713712335152934 5.9870713712335152934 xy final -0.00051088482217074215538 xz final -0.28715043669771889157 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3963592531658157725 8.3963592531658157725 y final -7.4281631930531526464 7.4281631930531526464 z final -5.9870713712335152934 5.9870713712335152934 xy final -0.00051088482217074215538 xz final -0.28715043669771889157 yz final -0.00031766490084975714924 remap Changing box ... triclinic box = (-8.3963593 -7.426302 -5.9855712) to (8.3963593 7.426302 5.9855712) with tilt (-0.00051075681 -0.28707849 -0.00031758531) triclinic box = (-8.3963593 -7.4281632 -5.9855712) to (8.3963593 7.4281632 5.9855712) with tilt (-0.00051075681 -0.28707849 -0.00031758531) triclinic box = (-8.3963593 -7.4281632 -5.9870714) to (8.3963593 7.4281632 5.9870714) with tilt (-0.00051075681 -0.28707849 -0.00031758531) triclinic box = (-8.3963593 -7.4281632 -5.9870714) to (8.3963593 7.4281632 5.9870714) with tilt (-0.00051088482 -0.28707849 -0.00031758531) triclinic box = (-8.3963593 -7.4281632 -5.9870714) to (8.3963593 7.4281632 5.9870714) with tilt (-0.00051088482 -0.28715044 -0.00031758531) triclinic box = (-8.3963593 -7.4281632 -5.9870714) to (8.3963593 7.4281632 5.9870714) with tilt (-0.00051088482 -0.28715044 -0.0003176649) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197312 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020495768 estimated relative force accuracy = 6.1722398e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.049931616 -3.8213079 2816.578 5878.8728 4046.7824 22.660311 -2255.1921 17.267444 -88.121454 2779.7463 5801.9963 3993.8637 22.363988 -2225.7015 17.041643 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4191.8687695967291802 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3984630765817929188 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3984630765817929188 8.3984630765817929188 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3984630765817929188 8.3984630765817929188 y final -7.4300244216156814403 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3984630765817929188 8.3984630765817929188 y final -7.4300244216156814403 7.4300244216156814403 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3984630765817929188 8.3984630765817929188 y final -7.4300244216156814403 7.4300244216156814403 z final -5.9885715143984441511 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3984630765817929188 8.3984630765817929188 y final -7.4300244216156814403 7.4300244216156814403 z final -5.9885715143984441511 5.9885715143984441511 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3984630765817929188 8.3984630765817929188 y final -7.4300244216156814403 7.4300244216156814403 z final -5.9885715143984441511 5.9885715143984441511 xy final -0.00051101283139704401642 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3984630765817929188 8.3984630765817929188 y final -7.4300244216156814403 7.4300244216156814403 z final -5.9885715143984441511 5.9885715143984441511 xy final -0.00051101283139704401642 xz final -0.28722238619325823894 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3984630765817929188 8.3984630765817929188 y final -7.4300244216156814403 7.4300244216156814403 z final -5.9885715143984441511 5.9885715143984441511 xy final -0.00051101283139704401642 xz final -0.28722238619325823894 yz final -0.00031774449616442759 remap Changing box ... triclinic box = (-8.3984631 -7.4281632 -5.9870714) to (8.3984631 7.4281632 5.9870714) with tilt (-0.00051088482 -0.28715044 -0.0003176649) triclinic box = (-8.3984631 -7.4300244 -5.9870714) to (8.3984631 7.4300244 5.9870714) with tilt (-0.00051088482 -0.28715044 -0.0003176649) triclinic box = (-8.3984631 -7.4300244 -5.9885715) to (8.3984631 7.4300244 5.9885715) with tilt (-0.00051088482 -0.28715044 -0.0003176649) triclinic box = (-8.3984631 -7.4300244 -5.9885715) to (8.3984631 7.4300244 5.9885715) with tilt (-0.00051101283 -0.28715044 -0.0003176649) triclinic box = (-8.3984631 -7.4300244 -5.9885715) to (8.3984631 7.4300244 5.9885715) with tilt (-0.00051101283 -0.28722239 -0.0003176649) triclinic box = (-8.3984631 -7.4300244 -5.9885715) to (8.3984631 7.4300244 5.9885715) with tilt (-0.00051101283 -0.28722239 -0.0003177445) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196081 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020509713 estimated relative force accuracy = 6.1764391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.04441945 -3.8213327 2066.7987 5130.6479 3297.6489 22.660712 -2256.2467 17.268253 -88.122025 2039.7718 5063.5558 3254.5265 22.364384 -2226.7424 17.04244 Loop time of 3.41e-07 on 1 procs for 0 steps with 216 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90918 ave 90918 max 90918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90918 Ave neighs/atom = 420.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3452.6180118905472227 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4005668999977700651 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4005668999977700651 8.4005668999977700651 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4005668999977700651 8.4005668999977700651 y final -7.4318856501782102342 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4005668999977700651 8.4005668999977700651 y final -7.4318856501782102342 7.4318856501782102342 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4005668999977700651 8.4005668999977700651 y final -7.4318856501782102342 7.4318856501782102342 z final -5.9900716575633738969 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4005668999977700651 8.4005668999977700651 y final -7.4318856501782102342 7.4318856501782102342 z final -5.9900716575633738969 5.9900716575633738969 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4005668999977700651 8.4005668999977700651 y final -7.4318856501782102342 7.4318856501782102342 z final -5.9900716575633738969 5.9900716575633738969 xy final -0.00051114084062334587746 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4005668999977700651 8.4005668999977700651 y final -7.4318856501782102342 7.4318856501782102342 z final -5.9900716575633738969 5.9900716575633738969 xy final -0.00051114084062334587746 xz final -0.28729433568879764183 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4005668999977700651 8.4005668999977700651 y final -7.4318856501782102342 7.4318856501782102342 z final -5.9900716575633738969 5.9900716575633738969 xy final -0.00051114084062334587746 xz final -0.28729433568879764183 yz final -0.00031782409147909803076 remap Changing box ... triclinic box = (-8.4005669 -7.4300244 -5.9885715) to (8.4005669 7.4300244 5.9885715) with tilt (-0.00051101283 -0.28722239 -0.0003177445) triclinic box = (-8.4005669 -7.4318857 -5.9885715) to (8.4005669 7.4318857 5.9885715) with tilt (-0.00051101283 -0.28722239 -0.0003177445) triclinic box = (-8.4005669 -7.4318857 -5.9900717) to (8.4005669 7.4318857 5.9900717) with tilt (-0.00051101283 -0.28722239 -0.0003177445) triclinic box = (-8.4005669 -7.4318857 -5.9900717) to (8.4005669 7.4318857 5.9900717) with tilt (-0.00051114084 -0.28722239 -0.0003177445) triclinic box = (-8.4005669 -7.4318857 -5.9900717) to (8.4005669 7.4318857 5.9900717) with tilt (-0.00051114084 -0.28729434 -0.0003177445) triclinic box = (-8.4005669 -7.4318857 -5.9900717) to (8.4005669 7.4318857 5.9900717) with tilt (-0.00051114084 -0.28729434 -0.00031782409) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2919485 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020523665 estimated relative force accuracy = 6.1806408e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.038907046 -3.8213508 1318.1258 4383.7949 2549.6183 22.185443 -2257.0002 16.923477 -88.122443 1300.889 4326.4692 2516.2777 21.89533 -2227.486 16.702173 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2714.5452889262505778 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4026707234137472113 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4026707234137472113 8.4026707234137472113 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4026707234137472113 8.4026707234137472113 y final -7.4337468787407399162 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4026707234137472113 8.4026707234137472113 y final -7.4337468787407399162 7.4337468787407399162 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4026707234137472113 8.4026707234137472113 y final -7.4337468787407399162 7.4337468787407399162 z final -5.9915718007283036428 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4026707234137472113 8.4026707234137472113 y final -7.4337468787407399162 7.4337468787407399162 z final -5.9915718007283036428 5.9915718007283036428 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4026707234137472113 8.4026707234137472113 y final -7.4337468787407399162 7.4337468787407399162 z final -5.9915718007283036428 5.9915718007283036428 xy final -0.0005112688498496477385 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4026707234137472113 8.4026707234137472113 y final -7.4337468787407399162 7.4337468787407399162 z final -5.9915718007283036428 5.9915718007283036428 xy final -0.0005112688498496477385 xz final -0.28736628518433704471 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4026707234137472113 8.4026707234137472113 y final -7.4337468787407399162 7.4337468787407399162 z final -5.9915718007283036428 5.9915718007283036428 xy final -0.0005112688498496477385 xz final -0.28736628518433704471 yz final -0.00031790368679376852573 remap Changing box ... triclinic box = (-8.4026707 -7.4318857 -5.9900717) to (8.4026707 7.4318857 5.9900717) with tilt (-0.00051114084 -0.28729434 -0.00031782409) triclinic box = (-8.4026707 -7.4337469 -5.9900717) to (8.4026707 7.4337469 5.9900717) with tilt (-0.00051114084 -0.28729434 -0.00031782409) triclinic box = (-8.4026707 -7.4337469 -5.9915718) to (8.4026707 7.4337469 5.9915718) with tilt (-0.00051114084 -0.28729434 -0.00031782409) triclinic box = (-8.4026707 -7.4337469 -5.9915718) to (8.4026707 7.4337469 5.9915718) with tilt (-0.00051126885 -0.28729434 -0.00031782409) triclinic box = (-8.4026707 -7.4337469 -5.9915718) to (8.4026707 7.4337469 5.9915718) with tilt (-0.00051126885 -0.28736629 -0.00031782409) triclinic box = (-8.4026707 -7.4337469 -5.9915718) to (8.4026707 7.4337469 5.9915718) with tilt (-0.00051126885 -0.28736629 -0.00031790369) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193619 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020537626 estimated relative force accuracy = 6.1848451e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.033396382 -3.8213645 570.37459 3637.7116 1802.0749 22.681693 -2257.8168 17.282378 -88.122759 562.91595 3590.1422 1778.5097 22.385091 -2228.2919 17.056381 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1977.1892875791174902 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4047745468297243576 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4047745468297243576 8.4047745468297243576 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4047745468297243576 8.4047745468297243576 y final -7.4356081073032687101 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4047745468297243576 8.4047745468297243576 y final -7.4356081073032687101 7.4356081073032687101 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4047745468297243576 8.4047745468297243576 y final -7.4356081073032687101 7.4356081073032687101 z final -5.9930719438932333887 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4047745468297243576 8.4047745468297243576 y final -7.4356081073032687101 7.4356081073032687101 z final -5.9930719438932333887 5.9930719438932333887 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4047745468297243576 8.4047745468297243576 y final -7.4356081073032687101 7.4356081073032687101 z final -5.9930719438932333887 5.9930719438932333887 xy final -0.00051139685907594959954 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4047745468297243576 8.4047745468297243576 y final -7.4356081073032687101 7.4356081073032687101 z final -5.9930719438932333887 5.9930719438932333887 xy final -0.00051139685907594959954 xz final -0.2874382346798764476 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4047745468297243576 8.4047745468297243576 y final -7.4356081073032687101 7.4356081073032687101 z final -5.9930719438932333887 5.9930719438932333887 xy final -0.00051139685907594959954 xz final -0.2874382346798764476 yz final -0.00031798328210843896649 remap Changing box ... triclinic box = (-8.4047745 -7.4337469 -5.9915718) to (8.4047745 7.4337469 5.9915718) with tilt (-0.00051126885 -0.28736629 -0.00031790369) triclinic box = (-8.4047745 -7.4356081 -5.9915718) to (8.4047745 7.4356081 5.9915718) with tilt (-0.00051126885 -0.28736629 -0.00031790369) triclinic box = (-8.4047745 -7.4356081 -5.9930719) to (8.4047745 7.4356081 5.9930719) with tilt (-0.00051126885 -0.28736629 -0.00031790369) triclinic box = (-8.4047745 -7.4356081 -5.9930719) to (8.4047745 7.4356081 5.9930719) with tilt (-0.00051139686 -0.28736629 -0.00031790369) triclinic box = (-8.4047745 -7.4356081 -5.9930719) to (8.4047745 7.4356081 5.9930719) with tilt (-0.00051139686 -0.28743823 -0.00031790369) triclinic box = (-8.4047745 -7.4356081 -5.9930719) to (8.4047745 7.4356081 5.9930719) with tilt (-0.00051139686 -0.28743823 -0.00031798328) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192388 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020551595 estimated relative force accuracy = 6.1890519e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.02788315 -3.8213659 -173.68205 2892.5651 1057.9678 22.685969 -2257.7608 17.287432 -88.122792 -171.41086 2854.7398 1044.1331 22.389311 -2228.2367 17.061369 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1242.487332988670687 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4068783702457015039 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4068783702457015039 8.4068783702457015039 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4068783702457015039 8.4068783702457015039 y final -7.437469335865797504 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4068783702457015039 8.4068783702457015039 y final -7.437469335865797504 7.437469335865797504 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4068783702457015039 8.4068783702457015039 y final -7.437469335865797504 7.437469335865797504 z final -5.9945720870581622464 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4068783702457015039 8.4068783702457015039 y final -7.437469335865797504 7.437469335865797504 z final -5.9945720870581622464 5.9945720870581622464 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4068783702457015039 8.4068783702457015039 y final -7.437469335865797504 7.437469335865797504 z final -5.9945720870581622464 5.9945720870581622464 xy final -0.00051152486830225146058 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4068783702457015039 8.4068783702457015039 y final -7.437469335865797504 7.437469335865797504 z final -5.9945720870581622464 5.9945720870581622464 xy final -0.00051152486830225146058 xz final -0.28751018417541585048 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4068783702457015039 8.4068783702457015039 y final -7.437469335865797504 7.437469335865797504 z final -5.9945720870581622464 5.9945720870581622464 xy final -0.00051152486830225146058 xz final -0.28751018417541585048 yz final -0.00031806287742310935304 remap Changing box ... triclinic box = (-8.4068784 -7.4356081 -5.9930719) to (8.4068784 7.4356081 5.9930719) with tilt (-0.00051139686 -0.28743823 -0.00031798328) triclinic box = (-8.4068784 -7.4374693 -5.9930719) to (8.4068784 7.4374693 5.9930719) with tilt (-0.00051139686 -0.28743823 -0.00031798328) triclinic box = (-8.4068784 -7.4374693 -5.9945721) to (8.4068784 7.4374693 5.9945721) with tilt (-0.00051139686 -0.28743823 -0.00031798328) triclinic box = (-8.4068784 -7.4374693 -5.9945721) to (8.4068784 7.4374693 5.9945721) with tilt (-0.00051152487 -0.28743823 -0.00031798328) triclinic box = (-8.4068784 -7.4374693 -5.9945721) to (8.4068784 7.4374693 5.9945721) with tilt (-0.00051152487 -0.28751018 -0.00031798328) triclinic box = (-8.4068784 -7.4374693 -5.9945721) to (8.4068784 7.4374693 5.9945721) with tilt (-0.00051152487 -0.28751018 -0.00031806288) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191158 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020565573 estimated relative force accuracy = 6.1932612e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.022370018 -3.8213702 -920.51951 2147.2148 312.9088 22.693023 -2258.7222 17.294117 -88.122891 -908.48212 2119.1363 308.81698 22.396273 -2229.1855 17.067966 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 506.49037094641983003 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 8.4089821936616786502 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 8.4089821936616786502 y final -7.4393305644283262978 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 8.4089821936616786502 y final -7.4393305644283262978 7.4393305644283262978 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 8.4089821936616786502 y final -7.4393305644283262978 7.4393305644283262978 z final -5.9960722302230919922 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 8.4089821936616786502 y final -7.4393305644283262978 7.4393305644283262978 z final -5.9960722302230919922 5.9960722302230919922 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 8.4089821936616786502 y final -7.4393305644283262978 7.4393305644283262978 z final -5.9960722302230919922 5.9960722302230919922 xy final -0.00051165287752855332162 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 8.4089821936616786502 y final -7.4393305644283262978 7.4393305644283262978 z final -5.9960722302230919922 5.9960722302230919922 xy final -0.00051165287752855332162 xz final -0.28758213367095519786 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 8.4089821936616786502 y final -7.4393305644283262978 7.4393305644283262978 z final -5.9960722302230919922 5.9960722302230919922 xy final -0.00051165287752855332162 xz final -0.28758213367095519786 yz final -0.00031814247273777979379 remap Changing box ... triclinic box = (-8.4089822 -7.4374693 -5.9945721) to (8.4089822 7.4374693 5.9945721) with tilt (-0.00051152487 -0.28751018 -0.00031806288) triclinic box = (-8.4089822 -7.4393306 -5.9945721) to (8.4089822 7.4393306 5.9945721) with tilt (-0.00051152487 -0.28751018 -0.00031806288) triclinic box = (-8.4089822 -7.4393306 -5.9960722) to (8.4089822 7.4393306 5.9960722) with tilt (-0.00051152487 -0.28751018 -0.00031806288) triclinic box = (-8.4089822 -7.4393306 -5.9960722) to (8.4089822 7.4393306 5.9960722) with tilt (-0.00051165288 -0.28751018 -0.00031806288) triclinic box = (-8.4089822 -7.4393306 -5.9960722) to (8.4089822 7.4393306 5.9960722) with tilt (-0.00051165288 -0.28758213 -0.00031806288) triclinic box = (-8.4089822 -7.4393306 -5.9960722) to (8.4089822 7.4393306 5.9960722) with tilt (-0.00051165288 -0.28758213 -0.00031814247) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189927 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020579558 estimated relative force accuracy = 6.1974729e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.016862101 -3.8213698 -1665.5387 1402.6059 -432.58395 22.703126 -2260.0828 17.298295 -88.122883 -1643.7589 1384.2644 -426.92717 22.406243 -2230.5283 17.07209 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 228.80722726132086109 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4110860170776575728 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4110860170776575728 8.4110860170776575728 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4110860170776575728 8.4110860170776575728 y final -7.4411917929908559799 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4110860170776575728 8.4110860170776575728 y final -7.4411917929908559799 7.4411917929908559799 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4110860170776575728 8.4110860170776575728 y final -7.4411917929908559799 7.4411917929908559799 z final -5.9975723733880217381 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4110860170776575728 8.4110860170776575728 y final -7.4411917929908559799 7.4411917929908559799 z final -5.9975723733880217381 5.9975723733880217381 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4110860170776575728 8.4110860170776575728 y final -7.4411917929908559799 7.4411917929908559799 z final -5.9975723733880217381 5.9975723733880217381 xy final -0.00051178088675485518266 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4110860170776575728 8.4110860170776575728 y final -7.4411917929908559799 7.4411917929908559799 z final -5.9975723733880217381 5.9975723733880217381 xy final -0.00051178088675485518266 xz final -0.28765408316649465625 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4110860170776575728 8.4110860170776575728 y final -7.4411917929908559799 7.4411917929908559799 z final -5.9975723733880217381 5.9975723733880217381 xy final -0.00051178088675485518266 xz final -0.28765408316649465625 yz final -0.00031822206805245028876 remap Changing box ... triclinic box = (-8.411086 -7.4393306 -5.9960722) to (8.411086 7.4393306 5.9960722) with tilt (-0.00051165288 -0.28758213 -0.00031814247) triclinic box = (-8.411086 -7.4411918 -5.9960722) to (8.411086 7.4411918 5.9960722) with tilt (-0.00051165288 -0.28758213 -0.00031814247) triclinic box = (-8.411086 -7.4411918 -5.9975724) to (8.411086 7.4411918 5.9975724) with tilt (-0.00051165288 -0.28758213 -0.00031814247) triclinic box = (-8.411086 -7.4411918 -5.9975724) to (8.411086 7.4411918 5.9975724) with tilt (-0.00051178089 -0.28758213 -0.00031814247) triclinic box = (-8.411086 -7.4411918 -5.9975724) to (8.411086 7.4411918 5.9975724) with tilt (-0.00051178089 -0.28765408 -0.00031814247) triclinic box = (-8.411086 -7.4411918 -5.9975724) to (8.411086 7.4411918 5.9975724) with tilt (-0.00051178089 -0.28765408 -0.00031822207) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188697 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020593552 estimated relative force accuracy = 6.2016872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.011348356 -3.8213658 -2411.0224 658.77248 -1177.3957 22.706807 -2261.18 17.300602 -88.12279 -2379.4941 650.15788 -1161.9992 22.409876 -2231.6112 17.074367 Loop time of 3.5e-07 on 1 procs for 0 steps with 216 atoms 285.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90036 ave 90036 max 90036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90036 Ave neighs/atom = 416.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4131898404936347191 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4131898404936347191 8.4131898404936347191 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4131898404936347191 8.4131898404936347191 y final -7.4430530215533847738 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4131898404936347191 8.4131898404936347191 y final -7.4430530215533847738 7.4430530215533847738 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4131898404936347191 8.4131898404936347191 y final -7.4430530215533847738 7.4430530215533847738 z final -5.9990725165529505958 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4131898404936347191 8.4131898404936347191 y final -7.4430530215533847738 7.4430530215533847738 z final -5.9990725165529505958 5.9990725165529505958 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4131898404936347191 8.4131898404936347191 y final -7.4430530215533847738 7.4430530215533847738 z final -5.9990725165529505958 5.9990725165529505958 xy final -0.0005119088959811570437 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4131898404936347191 8.4131898404936347191 y final -7.4430530215533847738 7.4430530215533847738 z final -5.9990725165529505958 5.9990725165529505958 xy final -0.0005119088959811570437 xz final -0.28772603266203400363 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4131898404936347191 8.4131898404936347191 y final -7.4430530215533847738 7.4430530215533847738 z final -5.9990725165529505958 5.9990725165529505958 xy final -0.0005119088959811570437 xz final -0.28772603266203400363 yz final -0.00031830166336712072952 remap Changing box ... triclinic box = (-8.4131898 -7.4411918 -5.9975724) to (8.4131898 7.4411918 5.9975724) with tilt (-0.00051178089 -0.28765408 -0.00031822207) triclinic box = (-8.4131898 -7.443053 -5.9975724) to (8.4131898 7.443053 5.9975724) with tilt (-0.00051178089 -0.28765408 -0.00031822207) triclinic box = (-8.4131898 -7.443053 -5.9990725) to (8.4131898 7.443053 5.9990725) with tilt (-0.00051178089 -0.28765408 -0.00031822207) triclinic box = (-8.4131898 -7.443053 -5.9990725) to (8.4131898 7.443053 5.9990725) with tilt (-0.0005119089 -0.28765408 -0.00031822207) triclinic box = (-8.4131898 -7.443053 -5.9990725) to (8.4131898 7.443053 5.9990725) with tilt (-0.0005119089 -0.28772603 -0.00031822207) triclinic box = (-8.4131898 -7.443053 -5.9990725) to (8.4131898 7.443053 5.9990725) with tilt (-0.0005119089 -0.28772603 -0.00031830166) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187466 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020607555 estimated relative force accuracy = 6.2059039e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.0058383702 -3.8213459 -3154.2329 -84.23877 -1916.3138 22.714425 -2261.3219 17.308664 -88.12233 -3112.9858 -83.137202 -1891.2547 22.417394 -2231.7512 17.082323 Loop time of 3.31e-07 on 1 procs for 0 steps with 216 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89964 ave 89964 max 89964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89964 Ave neighs/atom = 416.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4152936639096118654 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4152936639096118654 8.4152936639096118654 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4152936639096118654 8.4152936639096118654 y final -7.4449142501159135676 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4152936639096118654 8.4152936639096118654 y final -7.4449142501159135676 7.4449142501159135676 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4152936639096118654 8.4152936639096118654 y final -7.4449142501159135676 7.4449142501159135676 z final -6.0005726597178803416 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4152936639096118654 8.4152936639096118654 y final -7.4449142501159135676 7.4449142501159135676 z final -6.0005726597178803416 6.0005726597178803416 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4152936639096118654 8.4152936639096118654 y final -7.4449142501159135676 7.4449142501159135676 z final -6.0005726597178803416 6.0005726597178803416 xy final -0.00051203690520745890474 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4152936639096118654 8.4152936639096118654 y final -7.4449142501159135676 7.4449142501159135676 z final -6.0005726597178803416 6.0005726597178803416 xy final -0.00051203690520745890474 xz final -0.28779798215757340651 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4152936639096118654 8.4152936639096118654 y final -7.4449142501159135676 7.4449142501159135676 z final -6.0005726597178803416 6.0005726597178803416 xy final -0.00051203690520745890474 xz final -0.28779798215757340651 yz final -0.00031838125868179117028 remap Changing box ... triclinic box = (-8.4152937 -7.443053 -5.9990725) to (8.4152937 7.443053 5.9990725) with tilt (-0.0005119089 -0.28772603 -0.00031830166) triclinic box = (-8.4152937 -7.4449143 -5.9990725) to (8.4152937 7.4449143 5.9990725) with tilt (-0.0005119089 -0.28772603 -0.00031830166) triclinic box = (-8.4152937 -7.4449143 -6.0005727) to (8.4152937 7.4449143 6.0005727) with tilt (-0.0005119089 -0.28772603 -0.00031830166) triclinic box = (-8.4152937 -7.4449143 -6.0005727) to (8.4152937 7.4449143 6.0005727) with tilt (-0.00051203691 -0.28772603 -0.00031830166) triclinic box = (-8.4152937 -7.4449143 -6.0005727) to (8.4152937 7.4449143 6.0005727) with tilt (-0.00051203691 -0.28779798 -0.00031830166) triclinic box = (-8.4152937 -7.4449143 -6.0005727) to (8.4152937 7.4449143 6.0005727) with tilt (-0.00051203691 -0.28779798 -0.00031838126) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186236 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020621565 estimated relative force accuracy = 6.2101231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.00077264465 -3.8213229 -3893.9737 -826.66828 -2659 22.724806 -2263.5407 17.314549 -88.121799 -3843.0532 -815.85816 -2624.229 22.42764 -2233.941 17.088132 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.417397487325590788 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.417397487325590788 8.417397487325590788 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.417397487325590788 8.417397487325590788 y final -7.4467754786784432497 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.417397487325590788 8.417397487325590788 y final -7.4467754786784432497 7.4467754786784432497 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.417397487325590788 8.417397487325590788 y final -7.4467754786784432497 7.4467754786784432497 z final -6.0020728028828100875 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.417397487325590788 8.417397487325590788 y final -7.4467754786784432497 7.4467754786784432497 z final -6.0020728028828100875 6.0020728028828100875 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.417397487325590788 8.417397487325590788 y final -7.4467754786784432497 7.4467754786784432497 z final -6.0020728028828100875 6.0020728028828100875 xy final -0.00051216491443376076578 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.417397487325590788 8.417397487325590788 y final -7.4467754786784432497 7.4467754786784432497 z final -6.0020728028828100875 6.0020728028828100875 xy final -0.00051216491443376076578 xz final -0.2878699316531128094 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.417397487325590788 8.417397487325590788 y final -7.4467754786784432497 7.4467754786784432497 z final -6.0020728028828100875 6.0020728028828100875 xy final -0.00051216491443376076578 xz final -0.2878699316531128094 yz final -0.00031846085399646166525 remap Changing box ... triclinic box = (-8.4173975 -7.4449143 -6.0005727) to (8.4173975 7.4449143 6.0005727) with tilt (-0.00051203691 -0.28779798 -0.00031838126) triclinic box = (-8.4173975 -7.4467755 -6.0005727) to (8.4173975 7.4467755 6.0005727) with tilt (-0.00051203691 -0.28779798 -0.00031838126) triclinic box = (-8.4173975 -7.4467755 -6.0020728) to (8.4173975 7.4467755 6.0020728) with tilt (-0.00051203691 -0.28779798 -0.00031838126) triclinic box = (-8.4173975 -7.4467755 -6.0020728) to (8.4173975 7.4467755 6.0020728) with tilt (-0.00051216491 -0.28779798 -0.00031838126) triclinic box = (-8.4173975 -7.4467755 -6.0020728) to (8.4173975 7.4467755 6.0020728) with tilt (-0.00051216491 -0.28786993 -0.00031838126) triclinic box = (-8.4173975 -7.4467755 -6.0020728) to (8.4173975 7.4467755 6.0020728) with tilt (-0.00051216491 -0.28786993 -0.00031846085) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185005 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020635584 estimated relative force accuracy = 6.2143449e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.0051911934 -3.8213025 -4637.2292 -1567.5814 -3401.4855 22.666793 -2264.7204 17.350317 -88.12133 -4576.5894 -1547.0825 -3357.0052 22.370386 -2235.1053 17.123432 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419501310741566158 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419501310741566158 8.419501310741566158 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419501310741566158 8.419501310741566158 y final -7.4486367072409711554 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419501310741566158 8.419501310741566158 y final -7.4486367072409711554 7.4486367072409711554 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419501310741566158 8.419501310741566158 y final -7.4486367072409711554 7.4486367072409711554 z final -6.0035729460477389452 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419501310741566158 8.419501310741566158 y final -7.4486367072409711554 7.4486367072409711554 z final -6.0035729460477389452 6.0035729460477389452 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419501310741566158 8.419501310741566158 y final -7.4486367072409711554 7.4486367072409711554 z final -6.0035729460477389452 6.0035729460477389452 xy final -0.00051229292366006262682 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419501310741566158 8.419501310741566158 y final -7.4486367072409711554 7.4486367072409711554 z final -6.0035729460477389452 6.0035729460477389452 xy final -0.00051229292366006262682 xz final -0.28794188114865215677 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419501310741566158 8.419501310741566158 y final -7.4486367072409711554 7.4486367072409711554 z final -6.0035729460477389452 6.0035729460477389452 xy final -0.00051229292366006262682 xz final -0.28794188114865215677 yz final -0.0003185404493111320518 remap Changing box ... triclinic box = (-8.4195013 -7.4467755 -6.0020728) to (8.4195013 7.4467755 6.0020728) with tilt (-0.00051216491 -0.28786993 -0.00031846085) triclinic box = (-8.4195013 -7.4486367 -6.0020728) to (8.4195013 7.4486367 6.0020728) with tilt (-0.00051216491 -0.28786993 -0.00031846085) triclinic box = (-8.4195013 -7.4486367 -6.0035729) to (8.4195013 7.4486367 6.0035729) with tilt (-0.00051216491 -0.28786993 -0.00031846085) triclinic box = (-8.4195013 -7.4486367 -6.0035729) to (8.4195013 7.4486367 6.0035729) with tilt (-0.00051229292 -0.28786993 -0.00031846085) triclinic box = (-8.4195013 -7.4486367 -6.0035729) to (8.4195013 7.4486367 6.0035729) with tilt (-0.00051229292 -0.28794188 -0.00031846085) triclinic box = (-8.4195013 -7.4486367 -6.0035729) to (8.4195013 7.4486367 6.0035729) with tilt (-0.00051229292 -0.28794188 -0.00031854045) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183775 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020649611 estimated relative force accuracy = 6.2185691e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.01070561 -3.8212789 -5379.7393 -2308.547 -4143.2987 22.738087 -2265.8562 17.328889 -88.120785 -5309.3899 -2278.3587 -4089.1179 22.440747 -2236.2262 17.102284 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4216051341575450806 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4216051341575450806 8.4216051341575450806 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4216051341575450806 8.4216051341575450806 y final -7.4504979358035008374 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4216051341575450806 8.4216051341575450806 y final -7.4504979358035008374 7.4504979358035008374 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4216051341575450806 8.4216051341575450806 y final -7.4504979358035008374 7.4504979358035008374 z final -6.0050730892126686911 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4216051341575450806 8.4216051341575450806 y final -7.4504979358035008374 7.4504979358035008374 z final -6.0050730892126686911 6.0050730892126686911 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4216051341575450806 8.4216051341575450806 y final -7.4504979358035008374 7.4504979358035008374 z final -6.0050730892126686911 6.0050730892126686911 xy final -0.00051242093288636448786 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4216051341575450806 8.4216051341575450806 y final -7.4504979358035008374 7.4504979358035008374 z final -6.0050730892126686911 6.0050730892126686911 xy final -0.00051242093288636448786 xz final -0.28801383064419161517 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4216051341575450806 8.4216051341575450806 y final -7.4504979358035008374 7.4504979358035008374 z final -6.0050730892126686911 6.0050730892126686911 xy final -0.00051242093288636448786 xz final -0.28801383064419161517 yz final -0.00031862004462580254677 remap Changing box ... triclinic box = (-8.4216051 -7.4486367 -6.0035729) to (8.4216051 7.4486367 6.0035729) with tilt (-0.00051229292 -0.28794188 -0.00031854045) triclinic box = (-8.4216051 -7.4504979 -6.0035729) to (8.4216051 7.4504979 6.0035729) with tilt (-0.00051229292 -0.28794188 -0.00031854045) triclinic box = (-8.4216051 -7.4504979 -6.0050731) to (8.4216051 7.4504979 6.0050731) with tilt (-0.00051229292 -0.28794188 -0.00031854045) triclinic box = (-8.4216051 -7.4504979 -6.0050731) to (8.4216051 7.4504979 6.0050731) with tilt (-0.00051242093 -0.28794188 -0.00031854045) triclinic box = (-8.4216051 -7.4504979 -6.0050731) to (8.4216051 7.4504979 6.0050731) with tilt (-0.00051242093 -0.28801383 -0.00031854045) triclinic box = (-8.4216051 -7.4504979 -6.0050731) to (8.4216051 7.4504979 6.0050731) with tilt (-0.00051242093 -0.28801383 -0.00031862004) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182545 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020663647 estimated relative force accuracy = 6.2227958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.016225287 -3.821245 -6120.1366 -3048.1492 -4882.7422 22.743893 -2267.5084 17.332831 -88.120003 -6040.1052 -3008.2894 -4818.8919 22.446478 -2237.8568 17.106174 Loop time of 4.9e-07 on 1 procs for 0 steps with 216 atoms 204.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.9e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4237089575735204505 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4237089575735204505 8.4237089575735204505 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4237089575735204505 8.4237089575735204505 y final -7.4523591643660287431 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4237089575735204505 8.4237089575735204505 y final -7.4523591643660287431 7.4523591643660287431 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4237089575735204505 8.4237089575735204505 y final -7.4523591643660287431 7.4523591643660287431 z final -6.0065732323775975487 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4237089575735204505 8.4237089575735204505 y final -7.4523591643660287431 7.4523591643660287431 z final -6.0065732323775975487 6.0065732323775975487 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4237089575735204505 8.4237089575735204505 y final -7.4523591643660287431 7.4523591643660287431 z final -6.0065732323775975487 6.0065732323775975487 xy final -0.0005125489421126663489 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4237089575735204505 8.4237089575735204505 y final -7.4523591643660287431 7.4523591643660287431 z final -6.0065732323775975487 6.0065732323775975487 xy final -0.0005125489421126663489 xz final -0.28808578013973096255 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4237089575735204505 8.4237089575735204505 y final -7.4523591643660287431 7.4523591643660287431 z final -6.0065732323775975487 6.0065732323775975487 xy final -0.0005125489421126663489 xz final -0.28808578013973096255 yz final -0.00031869963994047293332 remap Changing box ... triclinic box = (-8.423709 -7.4504979 -6.0050731) to (8.423709 7.4504979 6.0050731) with tilt (-0.00051242093 -0.28801383 -0.00031862004) triclinic box = (-8.423709 -7.4523592 -6.0050731) to (8.423709 7.4523592 6.0050731) with tilt (-0.00051242093 -0.28801383 -0.00031862004) triclinic box = (-8.423709 -7.4523592 -6.0065732) to (8.423709 7.4523592 6.0065732) with tilt (-0.00051242093 -0.28801383 -0.00031862004) triclinic box = (-8.423709 -7.4523592 -6.0065732) to (8.423709 7.4523592 6.0065732) with tilt (-0.00051254894 -0.28801383 -0.00031862004) triclinic box = (-8.423709 -7.4523592 -6.0065732) to (8.423709 7.4523592 6.0065732) with tilt (-0.00051254894 -0.28808578 -0.00031862004) triclinic box = (-8.423709 -7.4523592 -6.0065732) to (8.423709 7.4523592 6.0065732) with tilt (-0.00051254894 -0.28808578 -0.00031869964) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181315 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002067769 estimated relative force accuracy = 6.227025e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.021742157 -3.8212116 -6861.1189 -3787.6818 -5623.0157 22.753117 -2268.8023 17.335607 -88.119234 -6771.3979 -3738.1513 -5549.485 22.45558 -2239.1338 17.108914 Loop time of 3.41e-07 on 1 procs for 0 steps with 216 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89856 ave 89856 max 89856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89856 Ave neighs/atom = 416 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4258127809894993732 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4258127809894993732 8.4258127809894993732 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4258127809894993732 8.4258127809894993732 y final -7.4542203929285584252 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4258127809894993732 8.4258127809894993732 y final -7.4542203929285584252 7.4542203929285584252 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4258127809894993732 8.4258127809894993732 y final -7.4542203929285584252 7.4542203929285584252 z final -6.0080733755425272946 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4258127809894993732 8.4258127809894993732 y final -7.4542203929285584252 7.4542203929285584252 z final -6.0080733755425272946 6.0080733755425272946 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4258127809894993732 8.4258127809894993732 y final -7.4542203929285584252 7.4542203929285584252 z final -6.0080733755425272946 6.0080733755425272946 xy final -0.00051267695133896820994 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4258127809894993732 8.4258127809894993732 y final -7.4542203929285584252 7.4542203929285584252 z final -6.0080733755425272946 6.0080733755425272946 xy final -0.00051267695133896820994 xz final -0.28815772963527036543 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4258127809894993732 8.4258127809894993732 y final -7.4542203929285584252 7.4542203929285584252 z final -6.0080733755425272946 6.0080733755425272946 xy final -0.00051267695133896820994 xz final -0.28815772963527036543 yz final -0.00031877923525514337407 remap Changing box ... triclinic box = (-8.4258128 -7.4523592 -6.0065732) to (8.4258128 7.4523592 6.0065732) with tilt (-0.00051254894 -0.28808578 -0.00031869964) triclinic box = (-8.4258128 -7.4542204 -6.0065732) to (8.4258128 7.4542204 6.0065732) with tilt (-0.00051254894 -0.28808578 -0.00031869964) triclinic box = (-8.4258128 -7.4542204 -6.0080734) to (8.4258128 7.4542204 6.0080734) with tilt (-0.00051254894 -0.28808578 -0.00031869964) triclinic box = (-8.4258128 -7.4542204 -6.0080734) to (8.4258128 7.4542204 6.0080734) with tilt (-0.00051267695 -0.28808578 -0.00031869964) triclinic box = (-8.4258128 -7.4542204 -6.0080734) to (8.4258128 7.4542204 6.0080734) with tilt (-0.00051267695 -0.28815773 -0.00031869964) triclinic box = (-8.4258128 -7.4542204 -6.0080734) to (8.4258128 7.4542204 6.0080734) with tilt (-0.00051267695 -0.28815773 -0.00031877924) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180085 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020691742 estimated relative force accuracy = 6.2312568e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.027257779 -3.8211734 -7601.5314 -4526.4292 -6362.6725 22.754926 -2269.9127 17.33934 -88.118352 -7502.1282 -4467.2383 -6279.4695 22.457366 -2240.2297 17.112598 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4279166044054765194 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4279166044054765194 8.4279166044054765194 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4279166044054765194 8.4279166044054765194 y final -7.4560816214910881072 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4279166044054765194 8.4279166044054765194 y final -7.4560816214910881072 7.4560816214910881072 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4279166044054765194 8.4279166044054765194 y final -7.4560816214910881072 7.4560816214910881072 z final -6.0095735187074579287 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4279166044054765194 8.4279166044054765194 y final -7.4560816214910881072 7.4560816214910881072 z final -6.0095735187074579287 6.0095735187074579287 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4279166044054765194 8.4279166044054765194 y final -7.4560816214910881072 7.4560816214910881072 z final -6.0095735187074579287 6.0095735187074579287 xy final -0.00051280496056527007098 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4279166044054765194 8.4279166044054765194 y final -7.4560816214910881072 7.4560816214910881072 z final -6.0095735187074579287 6.0095735187074579287 xy final -0.00051280496056527007098 xz final -0.28822967913080976832 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4279166044054765194 8.4279166044054765194 y final -7.4560816214910881072 7.4560816214910881072 z final -6.0095735187074579287 6.0095735187074579287 xy final -0.00051280496056527007098 xz final -0.28822967913080976832 yz final -0.00031885883056981386904 remap Changing box ... triclinic box = (-8.4279166 -7.4542204 -6.0080734) to (8.4279166 7.4542204 6.0080734) with tilt (-0.00051267695 -0.28815773 -0.00031877924) triclinic box = (-8.4279166 -7.4560816 -6.0080734) to (8.4279166 7.4560816 6.0080734) with tilt (-0.00051267695 -0.28815773 -0.00031877924) triclinic box = (-8.4279166 -7.4560816 -6.0095735) to (8.4279166 7.4560816 6.0095735) with tilt (-0.00051267695 -0.28815773 -0.00031877924) triclinic box = (-8.4279166 -7.4560816 -6.0095735) to (8.4279166 7.4560816 6.0095735) with tilt (-0.00051280496 -0.28815773 -0.00031877924) triclinic box = (-8.4279166 -7.4560816 -6.0095735) to (8.4279166 7.4560816 6.0095735) with tilt (-0.00051280496 -0.28822968 -0.00031877924) triclinic box = (-8.4279166 -7.4560816 -6.0095735) to (8.4279166 7.4560816 6.0095735) with tilt (-0.00051280496 -0.28822968 -0.00031885883) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178855 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020705803 estimated relative force accuracy = 6.235491e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.032774582 -3.8211304 -8341.0975 -5264.5169 -7101.6455 22.765125 -2271.0101 17.351336 -88.117361 -8232.0232 -5195.6742 -7008.7792 22.467432 -2241.3127 17.124437 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4300204278214536657 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4300204278214536657 8.4300204278214536657 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4300204278214536657 8.4300204278214536657 y final -7.4579428500536160129 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4300204278214536657 8.4300204278214536657 y final -7.4579428500536160129 7.4579428500536160129 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4300204278214536657 8.4300204278214536657 y final -7.4579428500536160129 7.4579428500536160129 z final -6.0110736618723858982 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4300204278214536657 8.4300204278214536657 y final -7.4579428500536160129 7.4579428500536160129 z final -6.0110736618723858982 6.0110736618723858982 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4300204278214536657 8.4300204278214536657 y final -7.4579428500536160129 7.4579428500536160129 z final -6.0110736618723858982 6.0110736618723858982 xy final -0.00051293296979157193202 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4300204278214536657 8.4300204278214536657 y final -7.4579428500536160129 7.4579428500536160129 z final -6.0110736618723858982 6.0110736618723858982 xy final -0.00051293296979157193202 xz final -0.28830162862634911569 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4300204278214536657 8.4300204278214536657 y final -7.4579428500536160129 7.4579428500536160129 z final -6.0110736618723858982 6.0110736618723858982 xy final -0.00051293296979157193202 xz final -0.28830162862634911569 yz final -0.00031893842588448425559 remap Changing box ... triclinic box = (-8.4300204 -7.4560816 -6.0095735) to (8.4300204 7.4560816 6.0095735) with tilt (-0.00051280496 -0.28822968 -0.00031885883) triclinic box = (-8.4300204 -7.4579429 -6.0095735) to (8.4300204 7.4579429 6.0095735) with tilt (-0.00051280496 -0.28822968 -0.00031885883) triclinic box = (-8.4300204 -7.4579429 -6.0110737) to (8.4300204 7.4579429 6.0110737) with tilt (-0.00051280496 -0.28822968 -0.00031885883) triclinic box = (-8.4300204 -7.4579429 -6.0110737) to (8.4300204 7.4579429 6.0110737) with tilt (-0.00051293297 -0.28822968 -0.00031885883) triclinic box = (-8.4300204 -7.4579429 -6.0110737) to (8.4300204 7.4579429 6.0110737) with tilt (-0.00051293297 -0.28830163 -0.00031885883) triclinic box = (-8.4300204 -7.4579429 -6.0110737) to (8.4300204 7.4579429 6.0110737) with tilt (-0.00051293297 -0.28830163 -0.00031893843) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29177625 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020719871 estimated relative force accuracy = 6.2397277e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.038291652 -3.821083 -9080.0254 -6001.9098 -7839.9522 22.774188 -2272.1243 17.354028 -88.116269 -8961.2883 -5923.4245 -7737.4312 22.476376 -2242.4123 17.127094 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.432124251237430812 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.432124251237430812 8.432124251237430812 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.432124251237430812 8.432124251237430812 y final -7.459804078616145695 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.432124251237430812 8.432124251237430812 y final -7.459804078616145695 7.459804078616145695 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.432124251237430812 8.432124251237430812 y final -7.459804078616145695 7.459804078616145695 z final -6.0125738050373165322 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.432124251237430812 8.432124251237430812 y final -7.459804078616145695 7.459804078616145695 z final -6.0125738050373165322 6.0125738050373165322 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.432124251237430812 8.432124251237430812 y final -7.459804078616145695 7.459804078616145695 z final -6.0125738050373165322 6.0125738050373165322 xy final -0.00051306097901787379306 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.432124251237430812 8.432124251237430812 y final -7.459804078616145695 7.459804078616145695 z final -6.0125738050373165322 6.0125738050373165322 xy final -0.00051306097901787379306 xz final -0.28837357812188857409 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.432124251237430812 8.432124251237430812 y final -7.459804078616145695 7.459804078616145695 z final -6.0125738050373165322 6.0125738050373165322 xy final -0.00051306097901787379306 xz final -0.28837357812188857409 yz final -0.00031901802119915475056 remap Changing box ... triclinic box = (-8.4321243 -7.4579429 -6.0110737) to (8.4321243 7.4579429 6.0110737) with tilt (-0.00051293297 -0.28830163 -0.00031893843) triclinic box = (-8.4321243 -7.4598041 -6.0110737) to (8.4321243 7.4598041 6.0110737) with tilt (-0.00051293297 -0.28830163 -0.00031893843) triclinic box = (-8.4321243 -7.4598041 -6.0125738) to (8.4321243 7.4598041 6.0125738) with tilt (-0.00051293297 -0.28830163 -0.00031893843) triclinic box = (-8.4321243 -7.4598041 -6.0125738) to (8.4321243 7.4598041 6.0125738) with tilt (-0.00051306098 -0.28830163 -0.00031893843) triclinic box = (-8.4321243 -7.4598041 -6.0125738) to (8.4321243 7.4598041 6.0125738) with tilt (-0.00051306098 -0.28837358 -0.00031893843) triclinic box = (-8.4321243 -7.4598041 -6.0125738) to (8.4321243 7.4598041 6.0125738) with tilt (-0.00051306098 -0.28837358 -0.00031901802) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28796217 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00028653025 estimated relative force accuracy = 8.6287735e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18225 7200 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 13.98 | 13.98 | 13.98 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.043840441 -3.821031 -9818.6585 -6738.9665 -8577.8779 22.781999 -2273.1447 17.35995 -88.11507 -9690.2625 -6650.8428 -8465.7073 22.484085 -2243.4194 17.132939 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4342280746534097347 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4342280746534097347 8.4342280746534097347 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4342280746534097347 8.4342280746534097347 y final -7.461665307178675377 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4342280746534097347 8.4342280746534097347 y final -7.461665307178675377 7.461665307178675377 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4342280746534097347 8.4342280746534097347 y final -7.461665307178675377 7.461665307178675377 z final -6.0140739482022462781 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4342280746534097347 8.4342280746534097347 y final -7.461665307178675377 7.461665307178675377 z final -6.0140739482022462781 6.0140739482022462781 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4342280746534097347 8.4342280746534097347 y final -7.461665307178675377 7.461665307178675377 z final -6.0140739482022462781 6.0140739482022462781 xy final -0.00051318898824417576252 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4342280746534097347 8.4342280746534097347 y final -7.461665307178675377 7.461665307178675377 z final -6.0140739482022462781 6.0140739482022462781 xy final -0.00051318898824417576252 xz final -0.28844552761742797697 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4342280746534097347 8.4342280746534097347 y final -7.461665307178675377 7.461665307178675377 z final -6.0140739482022462781 6.0140739482022462781 xy final -0.00051318898824417576252 xz final -0.28844552761742797697 yz final -0.00031909761651382524553 remap Changing box ... triclinic box = (-8.4342281 -7.4598041 -6.0125738) to (8.4342281 7.4598041 6.0125738) with tilt (-0.00051306098 -0.28837358 -0.00031901802) triclinic box = (-8.4342281 -7.4616653 -6.0125738) to (8.4342281 7.4616653 6.0125738) with tilt (-0.00051306098 -0.28837358 -0.00031901802) triclinic box = (-8.4342281 -7.4616653 -6.0140739) to (8.4342281 7.4616653 6.0140739) with tilt (-0.00051306098 -0.28837358 -0.00031901802) triclinic box = (-8.4342281 -7.4616653 -6.0140739) to (8.4342281 7.4616653 6.0140739) with tilt (-0.00051318899 -0.28837358 -0.00031901802) triclinic box = (-8.4342281 -7.4616653 -6.0140739) to (8.4342281 7.4616653 6.0140739) with tilt (-0.00051318899 -0.28844553 -0.00031901802) triclinic box = (-8.4342281 -7.4616653 -6.0140739) to (8.4342281 7.4616653 6.0140739) with tilt (-0.00051318899 -0.28844553 -0.00031909762) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175165 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020748033 estimated relative force accuracy = 6.2482085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.049325692 -3.8209734 -10555.797 -7474.456 -9314.3768 22.785366 -2274.3552 17.363528 -88.113741 -10417.761 -7376.7145 -9192.5752 22.487408 -2244.6141 17.13647 Loop time of 3.5e-07 on 1 procs for 0 steps with 216 atoms 571.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89604 ave 89604 max 89604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89604 Ave neighs/atom = 414.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4363318980693851046 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4363318980693851046 8.4363318980693851046 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4363318980693851046 8.4363318980693851046 y final -7.4635265357412032827 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4363318980693851046 8.4363318980693851046 y final -7.4635265357412032827 7.4635265357412032827 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4363318980693851046 8.4363318980693851046 y final -7.4635265357412032827 7.4635265357412032827 z final -6.0155740913671751358 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4363318980693851046 8.4363318980693851046 y final -7.4635265357412032827 7.4635265357412032827 z final -6.0155740913671751358 6.0155740913671751358 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4363318980693851046 8.4363318980693851046 y final -7.4635265357412032827 7.4635265357412032827 z final -6.0155740913671751358 6.0155740913671751358 xy final -0.00051331699747047751514 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4363318980693851046 8.4363318980693851046 y final -7.4635265357412032827 7.4635265357412032827 z final -6.0155740913671751358 6.0155740913671751358 xy final -0.00051331699747047751514 xz final -0.28851747711296732435 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4363318980693851046 8.4363318980693851046 y final -7.4635265357412032827 7.4635265357412032827 z final -6.0155740913671751358 6.0155740913671751358 xy final -0.00051331699747047751514 xz final -0.28851747711296732435 yz final -0.00031917721182849563208 remap Changing box ... triclinic box = (-8.4363319 -7.4616653 -6.0140739) to (8.4363319 7.4616653 6.0140739) with tilt (-0.00051318899 -0.28844553 -0.00031909762) triclinic box = (-8.4363319 -7.4635265 -6.0140739) to (8.4363319 7.4635265 6.0140739) with tilt (-0.00051318899 -0.28844553 -0.00031909762) triclinic box = (-8.4363319 -7.4635265 -6.0155741) to (8.4363319 7.4635265 6.0155741) with tilt (-0.00051318899 -0.28844553 -0.00031909762) triclinic box = (-8.4363319 -7.4635265 -6.0155741) to (8.4363319 7.4635265 6.0155741) with tilt (-0.000513317 -0.28844553 -0.00031909762) triclinic box = (-8.4363319 -7.4635265 -6.0155741) to (8.4363319 7.4635265 6.0155741) with tilt (-0.000513317 -0.28851748 -0.00031909762) triclinic box = (-8.4363319 -7.4635265 -6.0155741) to (8.4363319 7.4635265 6.0155741) with tilt (-0.000513317 -0.28851748 -0.00031917721) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173936 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020762127 estimated relative force accuracy = 6.2524527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.054844055 -3.820911 -11292.533 -8209.6485 -10050.462 22.797418 -2275.46 17.371778 -88.112302 -11144.864 -8102.2931 -9919.0345 22.499302 -2245.7044 17.144611 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89568 ave 89568 max 89568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89568 Ave neighs/atom = 414.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4384357214853640272 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4384357214853640272 8.4384357214853640272 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4384357214853640272 8.4384357214853640272 y final -7.4653877643037329648 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4384357214853640272 8.4384357214853640272 y final -7.4653877643037329648 7.4653877643037329648 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4384357214853640272 8.4384357214853640272 y final -7.4653877643037329648 7.4653877643037329648 z final -6.0170742345321048816 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4384357214853640272 8.4384357214853640272 y final -7.4653877643037329648 7.4653877643037329648 z final -6.0170742345321048816 6.0170742345321048816 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4384357214853640272 8.4384357214853640272 y final -7.4653877643037329648 7.4653877643037329648 z final -6.0170742345321048816 6.0170742345321048816 xy final -0.0005134450066967794846 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4384357214853640272 8.4384357214853640272 y final -7.4653877643037329648 7.4653877643037329648 z final -6.0170742345321048816 6.0170742345321048816 xy final -0.0005134450066967794846 xz final -0.28858942660850672723 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4384357214853640272 8.4384357214853640272 y final -7.4653877643037329648 7.4653877643037329648 z final -6.0170742345321048816 6.0170742345321048816 xy final -0.0005134450066967794846 xz final -0.28858942660850672723 yz final -0.00031925680714316612705 remap Changing box ... triclinic box = (-8.4384357 -7.4635265 -6.0155741) to (8.4384357 7.4635265 6.0155741) with tilt (-0.000513317 -0.28851748 -0.00031917721) triclinic box = (-8.4384357 -7.4653878 -6.0155741) to (8.4384357 7.4653878 6.0155741) with tilt (-0.000513317 -0.28851748 -0.00031917721) triclinic box = (-8.4384357 -7.4653878 -6.0170742) to (8.4384357 7.4653878 6.0170742) with tilt (-0.000513317 -0.28851748 -0.00031917721) triclinic box = (-8.4384357 -7.4653878 -6.0170742) to (8.4384357 7.4653878 6.0170742) with tilt (-0.00051344501 -0.28851748 -0.00031917721) triclinic box = (-8.4384357 -7.4653878 -6.0170742) to (8.4384357 7.4653878 6.0170742) with tilt (-0.00051344501 -0.28858943 -0.00031917721) triclinic box = (-8.4384357 -7.4653878 -6.0170742) to (8.4384357 7.4653878 6.0170742) with tilt (-0.00051344501 -0.28858943 -0.00031925681) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29172706 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020776228 estimated relative force accuracy = 6.2566994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.06036172 -3.8208439 -12028.518 -8944.0682 -10785.842 22.690213 -2276.5212 17.292473 -88.110753 -11871.225 -8827.109 -10644.798 22.393499 -2246.7518 17.066344 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89424 ave 89424 max 89424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89424 Ave neighs/atom = 414 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4405395449013393971 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4405395449013393971 8.4405395449013393971 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4405395449013393971 8.4405395449013393971 y final -7.4672489928662608705 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4405395449013393971 8.4405395449013393971 y final -7.4672489928662608705 7.4672489928662608705 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4405395449013393971 8.4405395449013393971 y final -7.4672489928662608705 7.4672489928662608705 z final -6.0185743776970337393 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4405395449013393971 8.4405395449013393971 y final -7.4672489928662608705 7.4672489928662608705 z final -6.0185743776970337393 6.0185743776970337393 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4405395449013393971 8.4405395449013393971 y final -7.4672489928662608705 7.4672489928662608705 z final -6.0185743776970337393 6.0185743776970337393 xy final -0.00051357301592308123722 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4405395449013393971 8.4405395449013393971 y final -7.4672489928662608705 7.4672489928662608705 z final -6.0185743776970337393 6.0185743776970337393 xy final -0.00051357301592308123722 xz final -0.28866137610404607461 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4405395449013393971 8.4405395449013393971 y final -7.4672489928662608705 7.4672489928662608705 z final -6.0185743776970337393 6.0185743776970337393 xy final -0.00051357301592308123722 xz final -0.28866137610404607461 yz final -0.0003193364024578365136 remap Changing box ... triclinic box = (-8.4405395 -7.4653878 -6.0170742) to (8.4405395 7.4653878 6.0170742) with tilt (-0.00051344501 -0.28858943 -0.00031925681) triclinic box = (-8.4405395 -7.467249 -6.0170742) to (8.4405395 7.467249 6.0170742) with tilt (-0.00051344501 -0.28858943 -0.00031925681) triclinic box = (-8.4405395 -7.467249 -6.0185744) to (8.4405395 7.467249 6.0185744) with tilt (-0.00051344501 -0.28858943 -0.00031925681) triclinic box = (-8.4405395 -7.467249 -6.0185744) to (8.4405395 7.467249 6.0185744) with tilt (-0.00051357302 -0.28858943 -0.00031925681) triclinic box = (-8.4405395 -7.467249 -6.0185744) to (8.4405395 7.467249 6.0185744) with tilt (-0.00051357302 -0.28866138 -0.00031925681) triclinic box = (-8.4405395 -7.467249 -6.0185744) to (8.4405395 7.467249 6.0185744) with tilt (-0.00051357302 -0.28866138 -0.0003193364) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171477 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020790338 estimated relative force accuracy = 6.2609486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.065879357 -3.8207713 -12763.8 -9677.6831 -11520.479 22.805643 -2277.5867 17.380334 -88.10908 -12596.891 -9551.1306 -11369.829 22.50742 -2247.8033 17.153056 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89262 ave 89262 max 89262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89262 Ave neighs/atom = 413.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4426433683173183198 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4426433683173183198 8.4426433683173183198 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4426433683173183198 8.4426433683173183198 y final -7.4691102214287896643 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4426433683173183198 8.4426433683173183198 y final -7.4691102214287896643 7.4691102214287896643 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4426433683173183198 8.4426433683173183198 y final -7.4691102214287896643 7.4691102214287896643 z final -6.0200745208619634852 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4426433683173183198 8.4426433683173183198 y final -7.4691102214287896643 7.4691102214287896643 z final -6.0200745208619634852 6.0200745208619634852 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4426433683173183198 8.4426433683173183198 y final -7.4691102214287896643 7.4691102214287896643 z final -6.0200745208619634852 6.0200745208619634852 xy final -0.00051370102514938309826 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4426433683173183198 8.4426433683173183198 y final -7.4691102214287896643 7.4691102214287896643 z final -6.0200745208619634852 6.0200745208619634852 xy final -0.00051370102514938309826 xz final -0.28873332559958553301 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4426433683173183198 8.4426433683173183198 y final -7.4691102214287896643 7.4691102214287896643 z final -6.0200745208619634852 6.0200745208619634852 xy final -0.00051370102514938309826 xz final -0.28873332559958553301 yz final -0.00031941599777250700857 remap Changing box ... triclinic box = (-8.4426434 -7.467249 -6.0185744) to (8.4426434 7.467249 6.0185744) with tilt (-0.00051357302 -0.28866138 -0.0003193364) triclinic box = (-8.4426434 -7.4691102 -6.0185744) to (8.4426434 7.4691102 6.0185744) with tilt (-0.00051357302 -0.28866138 -0.0003193364) triclinic box = (-8.4426434 -7.4691102 -6.0200745) to (8.4426434 7.4691102 6.0200745) with tilt (-0.00051357302 -0.28866138 -0.0003193364) triclinic box = (-8.4426434 -7.4691102 -6.0200745) to (8.4426434 7.4691102 6.0200745) with tilt (-0.00051370103 -0.28866138 -0.0003193364) triclinic box = (-8.4426434 -7.4691102 -6.0200745) to (8.4426434 7.4691102 6.0200745) with tilt (-0.00051370103 -0.28873333 -0.0003193364) triclinic box = (-8.4426434 -7.4691102 -6.0200745) to (8.4426434 7.4691102 6.0200745) with tilt (-0.00051370103 -0.28873333 -0.000319416) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170247 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020804456 estimated relative force accuracy = 6.2652003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.071398363 -3.8206945 -13498.417 -10410.729 -12254.451 22.815735 -2278.6784 17.389179 -88.107308 -13321.902 -10274.591 -12094.203 22.51738 -2248.8807 17.161785 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89208 ave 89208 max 89208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89208 Ave neighs/atom = 413 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4447471917332954661 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4447471917332954661 8.4447471917332954661 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4447471917332954661 8.4447471917332954661 y final -7.4709714499913193464 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4447471917332954661 8.4447471917332954661 y final -7.4709714499913193464 7.4709714499913193464 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4447471917332954661 8.4447471917332954661 y final -7.4709714499913193464 7.4709714499913193464 z final -6.021574664026893231 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4447471917332954661 8.4447471917332954661 y final -7.4709714499913193464 7.4709714499913193464 z final -6.021574664026893231 6.021574664026893231 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4447471917332954661 8.4447471917332954661 y final -7.4709714499913193464 7.4709714499913193464 z final -6.021574664026893231 6.021574664026893231 xy final -0.00051382903437568506772 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4447471917332954661 8.4447471917332954661 y final -7.4709714499913193464 7.4709714499913193464 z final -6.021574664026893231 6.021574664026893231 xy final -0.00051382903437568506772 xz final -0.28880527509512493589 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4447471917332954661 8.4447471917332954661 y final -7.4709714499913193464 7.4709714499913193464 z final -6.021574664026893231 6.021574664026893231 xy final -0.00051382903437568506772 xz final -0.28880527509512493589 yz final -0.00031949559308717744932 remap Changing box ... triclinic box = (-8.4447472 -7.4691102 -6.0200745) to (8.4447472 7.4691102 6.0200745) with tilt (-0.00051370103 -0.28873333 -0.000319416) triclinic box = (-8.4447472 -7.4709714 -6.0200745) to (8.4447472 7.4709714 6.0200745) with tilt (-0.00051370103 -0.28873333 -0.000319416) triclinic box = (-8.4447472 -7.4709714 -6.0215747) to (8.4447472 7.4709714 6.0215747) with tilt (-0.00051370103 -0.28873333 -0.000319416) triclinic box = (-8.4447472 -7.4709714 -6.0215747) to (8.4447472 7.4709714 6.0215747) with tilt (-0.00051382903 -0.28873333 -0.000319416) triclinic box = (-8.4447472 -7.4709714 -6.0215747) to (8.4447472 7.4709714 6.0215747) with tilt (-0.00051382903 -0.28880528 -0.000319416) triclinic box = (-8.4447472 -7.4709714 -6.0215747) to (8.4447472 7.4709714 6.0215747) with tilt (-0.00051382903 -0.28880528 -0.00031949559) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169018 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020818583 estimated relative force accuracy = 6.2694545e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.076919983 -3.8206103 -14231.589 -11142.76 -12986.395 22.825148 -2280.7152 17.391984 -88.105366 -14045.486 -10997.049 -12816.575 22.52667 -2250.8909 17.164554 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89064 ave 89064 max 89064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89064 Ave neighs/atom = 412.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4468510151492726123 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4468510151492726123 8.4468510151492726123 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4468510151492726123 8.4468510151492726123 y final -7.4728326785538472521 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4468510151492726123 8.4468510151492726123 y final -7.4728326785538472521 7.4728326785538472521 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4468510151492726123 8.4468510151492726123 y final -7.4728326785538472521 7.4728326785538472521 z final -6.0230748071918220887 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4468510151492726123 8.4468510151492726123 y final -7.4728326785538472521 7.4728326785538472521 z final -6.0230748071918220887 6.0230748071918220887 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4468510151492726123 8.4468510151492726123 y final -7.4728326785538472521 7.4728326785538472521 z final -6.0230748071918220887 6.0230748071918220887 xy final -0.00051395704360198682034 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4468510151492726123 8.4468510151492726123 y final -7.4728326785538472521 7.4728326785538472521 z final -6.0230748071918220887 6.0230748071918220887 xy final -0.00051395704360198682034 xz final -0.28887722459066428327 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4468510151492726123 8.4468510151492726123 y final -7.4728326785538472521 7.4728326785538472521 z final -6.0230748071918220887 6.0230748071918220887 xy final -0.00051395704360198682034 xz final -0.28887722459066428327 yz final -0.00031957518840184783587 remap Changing box ... triclinic box = (-8.446851 -7.4709714 -6.0215747) to (8.446851 7.4709714 6.0215747) with tilt (-0.00051382903 -0.28880528 -0.00031949559) triclinic box = (-8.446851 -7.4728327 -6.0215747) to (8.446851 7.4728327 6.0215747) with tilt (-0.00051382903 -0.28880528 -0.00031949559) triclinic box = (-8.446851 -7.4728327 -6.0230748) to (8.446851 7.4728327 6.0230748) with tilt (-0.00051382903 -0.28880528 -0.00031949559) triclinic box = (-8.446851 -7.4728327 -6.0230748) to (8.446851 7.4728327 6.0230748) with tilt (-0.00051395704 -0.28880528 -0.00031949559) triclinic box = (-8.446851 -7.4728327 -6.0230748) to (8.446851 7.4728327 6.0230748) with tilt (-0.00051395704 -0.28887722 -0.00031949559) triclinic box = (-8.446851 -7.4728327 -6.0230748) to (8.446851 7.4728327 6.0230748) with tilt (-0.00051395704 -0.28887722 -0.00031957519) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29167788 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020832718 estimated relative force accuracy = 6.2737111e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.08243929 -3.8205235 -14964.81 -11874.301 -13718.895 22.829845 -2281.8623 17.398033 -88.103366 -14769.119 -11719.024 -13539.497 22.531305 -2252.023 17.170524 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88992 ave 88992 max 88992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88992 Ave neighs/atom = 412 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4489548385652497586 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4489548385652497586 8.4489548385652497586 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4489548385652497586 8.4489548385652497586 y final -7.4746939071163769341 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4489548385652497586 8.4489548385652497586 y final -7.4746939071163769341 7.4746939071163769341 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4489548385652497586 8.4489548385652497586 y final -7.4746939071163769341 7.4746939071163769341 z final -6.0245749503567518346 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4489548385652497586 8.4489548385652497586 y final -7.4746939071163769341 7.4746939071163769341 z final -6.0245749503567518346 6.0245749503567518346 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4489548385652497586 8.4489548385652497586 y final -7.4746939071163769341 7.4746939071163769341 z final -6.0245749503567518346 6.0245749503567518346 xy final -0.0005140850528282887898 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4489548385652497586 8.4489548385652497586 y final -7.4746939071163769341 7.4746939071163769341 z final -6.0245749503567518346 6.0245749503567518346 xy final -0.0005140850528282887898 xz final -0.28894917408620368615 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4489548385652497586 8.4489548385652497586 y final -7.4746939071163769341 7.4746939071163769341 z final -6.0245749503567518346 6.0245749503567518346 xy final -0.0005140850528282887898 xz final -0.28894917408620368615 yz final -0.00031965478371651833084 remap Changing box ... triclinic box = (-8.4489548 -7.4728327 -6.0230748) to (8.4489548 7.4728327 6.0230748) with tilt (-0.00051395704 -0.28887722 -0.00031957519) triclinic box = (-8.4489548 -7.4746939 -6.0230748) to (8.4489548 7.4746939 6.0230748) with tilt (-0.00051395704 -0.28887722 -0.00031957519) triclinic box = (-8.4489548 -7.4746939 -6.024575) to (8.4489548 7.4746939 6.024575) with tilt (-0.00051395704 -0.28887722 -0.00031957519) triclinic box = (-8.4489548 -7.4746939 -6.024575) to (8.4489548 7.4746939 6.024575) with tilt (-0.00051408505 -0.28887722 -0.00031957519) triclinic box = (-8.4489548 -7.4746939 -6.024575) to (8.4489548 7.4746939 6.024575) with tilt (-0.00051408505 -0.28894917 -0.00031957519) triclinic box = (-8.4489548 -7.4746939 -6.024575) to (8.4489548 7.4746939 6.024575) with tilt (-0.00051408505 -0.28894917 -0.00031965478) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166559 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020846861 estimated relative force accuracy = 6.2779703e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.087958802 -3.8204324 -15697.297 -12605.251 -14450.766 22.837388 -2282.9866 17.403678 -88.101265 -15492.028 -12440.415 -14261.797 22.538749 -2253.1326 17.176095 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88992 ave 88992 max 88992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88992 Ave neighs/atom = 412 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4510586619812286813 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4510586619812286813 8.4510586619812286813 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4510586619812286813 8.4510586619812286813 y final -7.4765551356789066162 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4510586619812286813 8.4510586619812286813 y final -7.4765551356789066162 7.4765551356789066162 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4510586619812286813 8.4510586619812286813 y final -7.4765551356789066162 7.4765551356789066162 z final -6.0260750935216815805 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4510586619812286813 8.4510586619812286813 y final -7.4765551356789066162 7.4765551356789066162 z final -6.0260750935216815805 6.0260750935216815805 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4510586619812286813 8.4510586619812286813 y final -7.4765551356789066162 7.4765551356789066162 z final -6.0260750935216815805 6.0260750935216815805 xy final -0.00051421306205459065084 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4510586619812286813 8.4510586619812286813 y final -7.4765551356789066162 7.4765551356789066162 z final -6.0260750935216815805 6.0260750935216815805 xy final -0.00051421306205459065084 xz final -0.28902112358174314455 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4510586619812286813 8.4510586619812286813 y final -7.4765551356789066162 7.4765551356789066162 z final -6.0260750935216815805 6.0260750935216815805 xy final -0.00051421306205459065084 xz final -0.28902112358174314455 yz final -0.00031973437903118882581 remap Changing box ... triclinic box = (-8.4510587 -7.4746939 -6.024575) to (8.4510587 7.4746939 6.024575) with tilt (-0.00051408505 -0.28894917 -0.00031965478) triclinic box = (-8.4510587 -7.4765551 -6.024575) to (8.4510587 7.4765551 6.024575) with tilt (-0.00051408505 -0.28894917 -0.00031965478) triclinic box = (-8.4510587 -7.4765551 -6.0260751) to (8.4510587 7.4765551 6.0260751) with tilt (-0.00051408505 -0.28894917 -0.00031965478) triclinic box = (-8.4510587 -7.4765551 -6.0260751) to (8.4510587 7.4765551 6.0260751) with tilt (-0.00051421306 -0.28894917 -0.00031965478) triclinic box = (-8.4510587 -7.4765551 -6.0260751) to (8.4510587 7.4765551 6.0260751) with tilt (-0.00051421306 -0.28902112 -0.00031965478) triclinic box = (-8.4510587 -7.4765551 -6.0260751) to (8.4510587 7.4765551 6.0260751) with tilt (-0.00051421306 -0.28902112 -0.00031973438) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2916533 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020861013 estimated relative force accuracy = 6.282232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.093478165 -3.820334 -16428.616 -13334.093 -15181.576 22.848666 -2283.863 17.40999 -88.098995 -16213.784 -13159.727 -14983.051 22.54988 -2253.9975 17.182324 Loop time of 3.51e-07 on 1 procs for 0 steps with 216 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88920 ave 88920 max 88920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88920 Ave neighs/atom = 411.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4531624853972040512 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4531624853972040512 8.4531624853972040512 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4531624853972040512 8.4531624853972040512 y final -7.4784163642414345219 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4531624853972040512 8.4531624853972040512 y final -7.4784163642414345219 7.4784163642414345219 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4531624853972040512 8.4531624853972040512 y final -7.4784163642414345219 7.4784163642414345219 z final -6.0275752366866104381 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4531624853972040512 8.4531624853972040512 y final -7.4784163642414345219 7.4784163642414345219 z final -6.0275752366866104381 6.0275752366866104381 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4531624853972040512 8.4531624853972040512 y final -7.4784163642414345219 7.4784163642414345219 z final -6.0275752366866104381 6.0275752366866104381 xy final -0.00051434107128089240346 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4531624853972040512 8.4531624853972040512 y final -7.4784163642414345219 7.4784163642414345219 z final -6.0275752366866104381 6.0275752366866104381 xy final -0.00051434107128089240346 xz final -0.28909307307728249192 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4531624853972040512 8.4531624853972040512 y final -7.4784163642414345219 7.4784163642414345219 z final -6.0275752366866104381 6.0275752366866104381 xy final -0.00051434107128089240346 xz final -0.28909307307728249192 yz final -0.00031981397434585921236 remap Changing box ... triclinic box = (-8.4531625 -7.4765551 -6.0260751) to (8.4531625 7.4765551 6.0260751) with tilt (-0.00051421306 -0.28902112 -0.00031973438) triclinic box = (-8.4531625 -7.4784164 -6.0260751) to (8.4531625 7.4784164 6.0260751) with tilt (-0.00051421306 -0.28902112 -0.00031973438) triclinic box = (-8.4531625 -7.4784164 -6.0275752) to (8.4531625 7.4784164 6.0275752) with tilt (-0.00051421306 -0.28902112 -0.00031973438) triclinic box = (-8.4531625 -7.4784164 -6.0275752) to (8.4531625 7.4784164 6.0275752) with tilt (-0.00051434107 -0.28902112 -0.00031973438) triclinic box = (-8.4531625 -7.4784164 -6.0275752) to (8.4531625 7.4784164 6.0275752) with tilt (-0.00051434107 -0.28909307 -0.00031973438) triclinic box = (-8.4531625 -7.4784164 -6.0275752) to (8.4531625 7.4784164 6.0275752) with tilt (-0.00051434107 -0.28909307 -0.00031981397) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164101 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020875172 estimated relative force accuracy = 6.2864961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.098998398 -3.8202322 -17159.587 -14063.469 -15911.868 22.846617 -2284.9558 17.411058 -88.096649 -16935.196 -13879.564 -15703.793 22.547858 -2255.0761 17.183379 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88920 ave 88920 max 88920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88920 Ave neighs/atom = 411.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4552663088131829738 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4552663088131829738 8.4552663088131829738 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4552663088131829738 8.4552663088131829738 y final -7.4802775928039642039 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4552663088131829738 8.4552663088131829738 y final -7.4802775928039642039 7.4802775928039642039 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4552663088131829738 8.4552663088131829738 y final -7.4802775928039642039 7.4802775928039642039 z final -6.029075379851540184 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4552663088131829738 8.4552663088131829738 y final -7.4802775928039642039 7.4802775928039642039 z final -6.029075379851540184 6.029075379851540184 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4552663088131829738 8.4552663088131829738 y final -7.4802775928039642039 7.4802775928039642039 z final -6.029075379851540184 6.029075379851540184 xy final -0.00051446908050719437292 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4552663088131829738 8.4552663088131829738 y final -7.4802775928039642039 7.4802775928039642039 z final -6.029075379851540184 6.029075379851540184 xy final -0.00051446908050719437292 xz final -0.28916502257282189481 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4552663088131829738 8.4552663088131829738 y final -7.4802775928039642039 7.4802775928039642039 z final -6.029075379851540184 6.029075379851540184 xy final -0.00051446908050719437292 xz final -0.28916502257282189481 yz final -0.00031989356966052970733 remap Changing box ... triclinic box = (-8.4552663 -7.4784164 -6.0275752) to (8.4552663 7.4784164 6.0275752) with tilt (-0.00051434107 -0.28909307 -0.00031981397) triclinic box = (-8.4552663 -7.4802776 -6.0275752) to (8.4552663 7.4802776 6.0275752) with tilt (-0.00051434107 -0.28909307 -0.00031981397) triclinic box = (-8.4552663 -7.4802776 -6.0290754) to (8.4552663 7.4802776 6.0290754) with tilt (-0.00051434107 -0.28909307 -0.00031981397) triclinic box = (-8.4552663 -7.4802776 -6.0290754) to (8.4552663 7.4802776 6.0290754) with tilt (-0.00051446908 -0.28909307 -0.00031981397) triclinic box = (-8.4552663 -7.4802776 -6.0290754) to (8.4552663 7.4802776 6.0290754) with tilt (-0.00051446908 -0.28916502 -0.00031981397) triclinic box = (-8.4552663 -7.4802776 -6.0290754) to (8.4552663 7.4802776 6.0290754) with tilt (-0.00051446908 -0.28916502 -0.00031989357) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29162872 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002088934 estimated relative force accuracy = 6.2907628e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.10451867 -3.8201265 -17889.955 -14792.253 -16641.595 22.85966 -2286.1278 17.420722 -88.09421 -17656.013 -14598.818 -16423.977 22.56073 -2256.2327 17.192916 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88920 ave 88920 max 88920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88920 Ave neighs/atom = 411.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4573701322291583438 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4573701322291583438 8.4573701322291583438 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4573701322291583438 8.4573701322291583438 y final -7.4821388213664921096 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4573701322291583438 8.4573701322291583438 y final -7.4821388213664921096 7.4821388213664921096 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4573701322291583438 8.4573701322291583438 y final -7.4821388213664921096 7.4821388213664921096 z final -6.0305755230164690417 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4573701322291583438 8.4573701322291583438 y final -7.4821388213664921096 7.4821388213664921096 z final -6.0305755230164690417 6.0305755230164690417 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4573701322291583438 8.4573701322291583438 y final -7.4821388213664921096 7.4821388213664921096 z final -6.0305755230164690417 6.0305755230164690417 xy final -0.00051459708973349612554 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4573701322291583438 8.4573701322291583438 y final -7.4821388213664921096 7.4821388213664921096 z final -6.0305755230164690417 6.0305755230164690417 xy final -0.00051459708973349612554 xz final -0.28923697206836124218 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4573701322291583438 8.4573701322291583438 y final -7.4821388213664921096 7.4821388213664921096 z final -6.0305755230164690417 6.0305755230164690417 xy final -0.00051459708973349612554 xz final -0.28923697206836124218 yz final -0.00031997316497520009388 remap Changing box ... triclinic box = (-8.4573701 -7.4802776 -6.0290754) to (8.4573701 7.4802776 6.0290754) with tilt (-0.00051446908 -0.28916502 -0.00031989357) triclinic box = (-8.4573701 -7.4821388 -6.0290754) to (8.4573701 7.4821388 6.0290754) with tilt (-0.00051446908 -0.28916502 -0.00031989357) triclinic box = (-8.4573701 -7.4821388 -6.0305755) to (8.4573701 7.4821388 6.0305755) with tilt (-0.00051446908 -0.28916502 -0.00031989357) triclinic box = (-8.4573701 -7.4821388 -6.0305755) to (8.4573701 7.4821388 6.0305755) with tilt (-0.00051459709 -0.28916502 -0.00031989357) triclinic box = (-8.4573701 -7.4821388 -6.0305755) to (8.4573701 7.4821388 6.0305755) with tilt (-0.00051459709 -0.28923697 -0.00031989357) triclinic box = (-8.4573701 -7.4821388 -6.0305755) to (8.4573701 7.4821388 6.0305755) with tilt (-0.00051459709 -0.28923697 -0.00031997316) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161643 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020903517 estimated relative force accuracy = 6.2950319e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0.11004005 -3.8200164 -18619.688 -15520.474 -17370.653 22.867022 -2287.2488 17.426479 -88.091672 -18376.203 -15317.517 -17143.501 22.567996 -2257.339 17.198598 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88920 ave 88920 max 88920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88920 Ave neighs/atom = 411.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 228.80722726132086109 found at scale 0.99924999999999997158 at step number -3 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 8.4089821936616786502 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 8.4089821936616786502 y final -7.4393305644283262978 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 8.4089821936616786502 y final -7.4393305644283262978 7.4393305644283262978 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 8.4089821936616786502 y final -7.4393305644283262978 7.4393305644283262978 z final -5.9960722302230919922 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 8.4089821936616786502 y final -7.4393305644283262978 7.4393305644283262978 z final -5.9960722302230919922 5.9960722302230919922 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 8.4089821936616786502 y final -7.4393305644283262978 7.4393305644283262978 z final -5.9960722302230919922 5.9960722302230919922 xy final -0.00051165287752855332162 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 8.4089821936616786502 y final -7.4393305644283262978 7.4393305644283262978 z final -5.9960722302230919922 5.9960722302230919922 xy final -0.00051165287752855332162 xz final -0.28758213367095519786 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4089821936616786502 8.4089821936616786502 y final -7.4393305644283262978 7.4393305644283262978 z final -5.9960722302230919922 5.9960722302230919922 xy final -0.00051165287752855332162 xz final -0.28758213367095519786 yz final -0.00031814247273777979379 remap Changing box ... triclinic box = (-8.4089822 -7.4821388 -6.0305755) to (8.4089822 7.4821388 6.0305755) with tilt (-0.00051459709 -0.28923697 -0.00031997316) triclinic box = (-8.4089822 -7.4393306 -6.0305755) to (8.4089822 7.4393306 6.0305755) with tilt (-0.00051459709 -0.28923697 -0.00031997316) triclinic box = (-8.4089822 -7.4393306 -5.9960722) to (8.4089822 7.4393306 5.9960722) with tilt (-0.00051459709 -0.28923697 -0.00031997316) triclinic box = (-8.4089822 -7.4393306 -5.9960722) to (8.4089822 7.4393306 5.9960722) with tilt (-0.00051165288 -0.28923697 -0.00031997316) triclinic box = (-8.4089822 -7.4393306 -5.9960722) to (8.4089822 7.4393306 5.9960722) with tilt (-0.00051165288 -0.28758213 -0.00031997316) triclinic box = (-8.4089822 -7.4393306 -5.9960722) to (8.4089822 7.4393306 5.9960722) with tilt (-0.00051165288 -0.28758213 -0.00031814247) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189927 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020579558 estimated relative force accuracy = 6.1974729e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1213 0 -3.8213698 -1665.5387 1402.6059 -432.58395 22.703126 -2260.0828 17.298295 -88.122883 -1643.7589 1384.2644 -426.92717 22.406243 -2230.5283 17.07209 1234 0 -3.8214174 -58.85341 67.275395 4.4363021 2.0041055 -105.53591 0.88090297 -88.123978 -58.083799 66.395653 4.3782898 1.9778984 -104.15584 0.86938364 Loop time of 0.271822 on 1 procs for 21 steps with 216 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1228826435404 -88.1239783297184 -88.1239783297184 Force two-norm initial, final = 167.00592 7.2909151 Force max component initial, final = 136.75685 6.2516806 Final line search alpha, max atom move = 3.1241599e-08 1.953125e-07 Iterations, force evaluations = 21 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094382 | 0.094382 | 0.094382 | 0.0 | 34.72 Bond | 0.022226 | 0.022226 | 0.022226 | 0.0 | 8.18 Kspace | 0.055313 | 0.055313 | 0.055313 | 0.0 | 20.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010187 | 0.0010187 | 0.0010187 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5183e-05 | 4.5183e-05 | 4.5183e-05 | 0.0 | 0.02 Other | | 0.09884 | | | 36.36 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191863 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002054725 estimated relative force accuracy = 6.1877433e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1234 0.051174197 -3.8214174 -61.714466 61.092926 0.06145253 2.0039204 -103.21776 0.88083094 -88.123978 -60.907443 60.29403 0.060648932 1.9777156 -101.86801 0.86931255 1418 0.00078176733 -3.8214784 -3454.2089 -185.88165 -1924.7335 10.098684 -2528.5515 7.2200683 -88.125386 -3409.0392 -183.45093 -1899.5643 9.9666261 -2495.4863 7.1256534 Loop time of 0.628324 on 1 procs for 184 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.1239783201918 -88.1253847991694 -88.1253861181143 Force two-norm initial, final = 15.494125 0.22990523 Force max component initial, final = 1.180105 0.018027983 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 184 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3437 | 0.3437 | 0.3437 | 0.0 | 54.70 Bond | 0.080119 | 0.080119 | 0.080119 | 0.0 | 12.75 Kspace | 0.19973 | 0.19973 | 0.19973 | 0.0 | 31.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036607 | 0.0036607 | 0.0036607 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001113 | | | 0.18 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90144 ave 90144 max 90144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90144 Ave neighs/atom = 417.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 6 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.4017078384639241051 variable xhi_orig string $(xhi) variable xhi_orig string 8.4017078384639241051 variable ylo_orig string $(ylo) variable ylo_orig string -7.4451783314122597091 variable yhi_orig string $(yhi) variable yhi_orig string 7.4451783314122597091 variable zlo_orig string $(zlo) variable zlo_orig string -5.9951593495228028274 variable zhi_orig string $(zhi) variable zhi_orig string 5.9951593495228028274 variable xy_orig string $(xy) variable xy_orig string -0.00022910003212964650328 variable xz_orig string $(xz) variable xz_orig string -0.31744715949313184744 variable yz_orig string $(yz) variable yz_orig string -0.00013119611409462974909 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3596992992716039339 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3596992992716039339 8.3596992992716039339 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3596992992716039339 8.3596992992716039339 y final -7.4079524397551983483 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3596992992716039339 8.3596992992716039339 y final -7.4079524397551983483 7.4079524397551983483 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3596992992716039339 8.3596992992716039339 y final -7.4079524397551983483 7.4079524397551983483 z final -5.9651835527751888577 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3596992992716039339 8.3596992992716039339 y final -7.4079524397551983483 7.4079524397551983483 z final -5.9651835527751888577 5.9651835527751888577 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3596992992716039339 8.3596992992716039339 y final -7.4079524397551983483 7.4079524397551983483 z final -5.9651835527751888577 5.9651835527751888577 xy final -0.0002279545319689982774 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3596992992716039339 8.3596992992716039339 y final -7.4079524397551983483 7.4079524397551983483 z final -5.9651835527751888577 5.9651835527751888577 xy final -0.0002279545319689982774 xz final -0.31585992369566617821 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3596992992716039339 8.3596992992716039339 y final -7.4079524397551983483 7.4079524397551983483 z final -5.9651835527751888577 5.9651835527751888577 xy final -0.0002279545319689982774 xz final -0.31585992369566617821 yz final -0.00013054013352415660943 remap Changing box ... triclinic box = (-8.3596993 -7.4451783 -5.9951593) to (8.3596993 7.4451783 5.9951593) with tilt (-0.00022910003 -0.31744716 -0.00013119611) triclinic box = (-8.3596993 -7.4079524 -5.9951593) to (8.3596993 7.4079524 5.9951593) with tilt (-0.00022910003 -0.31744716 -0.00013119611) triclinic box = (-8.3596993 -7.4079524 -5.9651836) to (8.3596993 7.4079524 5.9651836) with tilt (-0.00022910003 -0.31744716 -0.00013119611) triclinic box = (-8.3596993 -7.4079524 -5.9651836) to (8.3596993 7.4079524 5.9651836) with tilt (-0.00022795453 -0.31744716 -0.00013119611) triclinic box = (-8.3596993 -7.4079524 -5.9651836) to (8.3596993 7.4079524 5.9651836) with tilt (-0.00022795453 -0.31585992 -0.00013119611) triclinic box = (-8.3596993 -7.4079524 -5.9651836) to (8.3596993 7.4079524 5.9651836) with tilt (-0.00022795453 -0.31585992 -0.00013054013) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216462 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020269795 estimated relative force accuracy = 6.1041885e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.11164215 -3.8208075 11590.613 14823.576 13107.561 10.034272 -2508.1806 7.1749861 -88.109914 11439.046 14629.732 12936.157 9.9030561 -2475.3818 7.0811608 Loop time of 5.51e-07 on 1 procs for 0 steps with 216 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91980 ave 91980 max 91980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91980 Ave neighs/atom = 425.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13001.644689435723194 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3617997262312204754 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3617997262312204754 8.3617997262312204754 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3617997262312204754 8.3617997262312204754 y final -7.4098137343380514608 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3617997262312204754 8.3617997262312204754 y final -7.4098137343380514608 7.4098137343380514608 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3617997262312204754 8.3617997262312204754 y final -7.4098137343380514608 7.4098137343380514608 z final -5.9666823426125690233 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3617997262312204754 8.3617997262312204754 y final -7.4098137343380514608 7.4098137343380514608 z final -5.9666823426125690233 5.9666823426125690233 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3617997262312204754 8.3617997262312204754 y final -7.4098137343380514608 7.4098137343380514608 z final -5.9666823426125690233 5.9666823426125690233 xy final -0.00022801180697703068599 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3617997262312204754 8.3617997262312204754 y final -7.4098137343380514608 7.4098137343380514608 z final -5.9666823426125690233 5.9666823426125690233 xy final -0.00022801180697703068599 xz final -0.31593928548553945612 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3617997262312204754 8.3617997262312204754 y final -7.4098137343380514608 7.4098137343380514608 z final -5.9666823426125690233 5.9666823426125690233 xy final -0.00022801180697703068599 xz final -0.31593928548553945612 yz final -0.00013057293255268025557 remap Changing box ... triclinic box = (-8.3617997 -7.4079524 -5.9651836) to (8.3617997 7.4079524 5.9651836) with tilt (-0.00022795453 -0.31585992 -0.00013054013) triclinic box = (-8.3617997 -7.4098137 -5.9651836) to (8.3617997 7.4098137 5.9651836) with tilt (-0.00022795453 -0.31585992 -0.00013054013) triclinic box = (-8.3617997 -7.4098137 -5.9666823) to (8.3617997 7.4098137 5.9666823) with tilt (-0.00022795453 -0.31585992 -0.00013054013) triclinic box = (-8.3617997 -7.4098137 -5.9666823) to (8.3617997 7.4098137 5.9666823) with tilt (-0.00022801181 -0.31585992 -0.00013054013) triclinic box = (-8.3617997 -7.4098137 -5.9666823) to (8.3617997 7.4098137 5.9666823) with tilt (-0.00022801181 -0.31593929 -0.00013054013) triclinic box = (-8.3617997 -7.4098137 -5.9666823) to (8.3617997 7.4098137 5.9666823) with tilt (-0.00022801181 -0.31593929 -0.00013057293) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29215232 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020283589 estimated relative force accuracy = 6.1083426e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.10607601 -3.820882 10831.476 14067.888 12349.439 9.9712369 -2509.7297 7.1428898 -88.111633 10689.836 13883.926 12187.948 9.8408456 -2476.9106 7.0494841 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12253.903343640307867 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639001531908370168 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639001531908370168 8.3639001531908370168 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639001531908370168 8.3639001531908370168 y final -7.4116750289209045732 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639001531908370168 8.3639001531908370168 y final -7.4116750289209045732 7.4116750289209045732 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639001531908370168 8.3639001531908370168 y final -7.4116750289209045732 7.4116750289209045732 z final -5.9681811324499509652 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639001531908370168 8.3639001531908370168 y final -7.4116750289209045732 7.4116750289209045732 z final -5.9681811324499509652 5.9681811324499509652 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639001531908370168 8.3639001531908370168 y final -7.4116750289209045732 7.4116750289209045732 z final -5.9681811324499509652 5.9681811324499509652 xy final -0.00022806908198506309457 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639001531908370168 8.3639001531908370168 y final -7.4116750289209045732 7.4116750289209045732 z final -5.9681811324499509652 5.9681811324499509652 xy final -0.00022806908198506309457 xz final -0.31601864727541278954 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639001531908370168 8.3639001531908370168 y final -7.4116750289209045732 7.4116750289209045732 z final -5.9681811324499509652 5.9681811324499509652 xy final -0.00022806908198506309457 xz final -0.31601864727541278954 yz final -0.00013060573158120392882 remap Changing box ... triclinic box = (-8.3639002 -7.4098137 -5.9666823) to (8.3639002 7.4098137 5.9666823) with tilt (-0.00022801181 -0.31593929 -0.00013057293) triclinic box = (-8.3639002 -7.411675 -5.9666823) to (8.3639002 7.411675 5.9666823) with tilt (-0.00022801181 -0.31593929 -0.00013057293) triclinic box = (-8.3639002 -7.411675 -5.9681811) to (8.3639002 7.411675 5.9681811) with tilt (-0.00022801181 -0.31593929 -0.00013057293) triclinic box = (-8.3639002 -7.411675 -5.9681811) to (8.3639002 7.411675 5.9681811) with tilt (-0.00022806908 -0.31593929 -0.00013057293) triclinic box = (-8.3639002 -7.411675 -5.9681811) to (8.3639002 7.411675 5.9681811) with tilt (-0.00022806908 -0.31601865 -0.00013057293) triclinic box = (-8.3639002 -7.411675 -5.9681811) to (8.3639002 7.411675 5.9681811) with tilt (-0.00022806908 -0.31601865 -0.00013060573) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29214001 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020297392 estimated relative force accuracy = 6.1124993e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.10051049 -3.8209594 10072.378 13310.482 11591.028 10.039702 -2510.9008 7.1777291 -88.113418 9940.6639 13136.424 11439.455 9.9084154 -2478.0664 7.0838679 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11505.514452596582487 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660005801504517819 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660005801504517819 8.3660005801504517819 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660005801504517819 8.3660005801504517819 y final -7.4135363235037576857 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660005801504517819 8.3660005801504517819 y final -7.4135363235037576857 7.4135363235037576857 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660005801504517819 8.3660005801504517819 y final -7.4135363235037576857 7.4135363235037576857 z final -5.9696799222873311308 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660005801504517819 8.3660005801504517819 y final -7.4135363235037576857 7.4135363235037576857 z final -5.9696799222873311308 5.9696799222873311308 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660005801504517819 8.3660005801504517819 y final -7.4135363235037576857 7.4135363235037576857 z final -5.9696799222873311308 5.9696799222873311308 xy final -0.00022812635699309550315 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660005801504517819 8.3660005801504517819 y final -7.4135363235037576857 7.4135363235037576857 z final -5.9696799222873311308 5.9696799222873311308 xy final -0.00022812635699309550315 xz final -0.31609800906528606745 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660005801504517819 8.3660005801504517819 y final -7.4135363235037576857 7.4135363235037576857 z final -5.9696799222873311308 5.9696799222873311308 xy final -0.00022812635699309550315 xz final -0.31609800906528606745 yz final -0.00013063853060972757496 remap Changing box ... triclinic box = (-8.3660006 -7.411675 -5.9681811) to (8.3660006 7.411675 5.9681811) with tilt (-0.00022806908 -0.31601865 -0.00013060573) triclinic box = (-8.3660006 -7.4135363 -5.9681811) to (8.3660006 7.4135363 5.9681811) with tilt (-0.00022806908 -0.31601865 -0.00013060573) triclinic box = (-8.3660006 -7.4135363 -5.9696799) to (8.3660006 7.4135363 5.9696799) with tilt (-0.00022806908 -0.31601865 -0.00013060573) triclinic box = (-8.3660006 -7.4135363 -5.9696799) to (8.3660006 7.4135363 5.9696799) with tilt (-0.00022812636 -0.31601865 -0.00013060573) triclinic box = (-8.3660006 -7.4135363 -5.9696799) to (8.3660006 7.4135363 5.9696799) with tilt (-0.00022812636 -0.31609801 -0.00013060573) triclinic box = (-8.3660006 -7.4135363 -5.9696799) to (8.3660006 7.4135363 5.9696799) with tilt (-0.00022812636 -0.31609801 -0.00013063853) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29212771 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020311203 estimated relative force accuracy = 6.1166584e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.09494586 -3.8210304 9314.0995 12554.342 10833.429 10.042822 -2511.981 7.1814612 -88.115054 9192.3015 12390.172 10691.763 9.9114942 -2479.1325 7.0875512 Loop time of 3.61e-07 on 1 procs for 0 steps with 216 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10758.078846013459042 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681010071100683234 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681010071100683234 8.3681010071100683234 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681010071100683234 8.3681010071100683234 y final -7.4153976180866107981 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681010071100683234 8.3681010071100683234 y final -7.4153976180866107981 7.4153976180866107981 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681010071100683234 8.3681010071100683234 y final -7.4153976180866107981 7.4153976180866107981 z final -5.9711787121247112964 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681010071100683234 8.3681010071100683234 y final -7.4153976180866107981 7.4153976180866107981 z final -5.9711787121247112964 5.9711787121247112964 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681010071100683234 8.3681010071100683234 y final -7.4153976180866107981 7.4153976180866107981 z final -5.9711787121247112964 5.9711787121247112964 xy final -0.00022818363200112791174 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681010071100683234 8.3681010071100683234 y final -7.4153976180866107981 7.4153976180866107981 z final -5.9711787121247112964 5.9711787121247112964 xy final -0.00022818363200112791174 xz final -0.31617737085515934536 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681010071100683234 8.3681010071100683234 y final -7.4153976180866107981 7.4153976180866107981 z final -5.9711787121247112964 5.9711787121247112964 xy final -0.00022818363200112791174 xz final -0.31617737085515934536 yz final -0.0001306713296382512211 remap Changing box ... triclinic box = (-8.368101 -7.4135363 -5.9696799) to (8.368101 7.4135363 5.9696799) with tilt (-0.00022812636 -0.31609801 -0.00013063853) triclinic box = (-8.368101 -7.4153976 -5.9696799) to (8.368101 7.4153976 5.9696799) with tilt (-0.00022812636 -0.31609801 -0.00013063853) triclinic box = (-8.368101 -7.4153976 -5.9711787) to (8.368101 7.4153976 5.9711787) with tilt (-0.00022812636 -0.31609801 -0.00013063853) triclinic box = (-8.368101 -7.4153976 -5.9711787) to (8.368101 7.4153976 5.9711787) with tilt (-0.00022818363 -0.31609801 -0.00013063853) triclinic box = (-8.368101 -7.4153976 -5.9711787) to (8.368101 7.4153976 5.9711787) with tilt (-0.00022818363 -0.31617737 -0.00013063853) triclinic box = (-8.368101 -7.4153976 -5.9711787) to (8.368101 7.4153976 5.9711787) with tilt (-0.00022818363 -0.31617737 -0.00013067133) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2921154 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020325022 estimated relative force accuracy = 6.1208199e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.089380339 -3.8210988 8556.3659 11798.254 10076.437 10.049518 -2513.2095 7.1849253 -88.116633 8444.4766 11643.972 9944.6699 9.9181028 -2480.3449 7.09097 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91440 ave 91440 max 91440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91440 Ave neighs/atom = 423.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10011.039369848416754 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3702014340696848649 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3702014340696848649 8.3702014340696848649 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3702014340696848649 8.3702014340696848649 y final -7.4172589126694639106 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3702014340696848649 8.3702014340696848649 y final -7.4172589126694639106 7.4172589126694639106 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3702014340696848649 8.3702014340696848649 y final -7.4172589126694639106 7.4172589126694639106 z final -5.9726775019620923501 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3702014340696848649 8.3702014340696848649 y final -7.4172589126694639106 7.4172589126694639106 z final -5.9726775019620923501 5.9726775019620923501 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3702014340696848649 8.3702014340696848649 y final -7.4172589126694639106 7.4172589126694639106 z final -5.9726775019620923501 5.9726775019620923501 xy final -0.00022824090700916032032 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3702014340696848649 8.3702014340696848649 y final -7.4172589126694639106 7.4172589126694639106 z final -5.9726775019620923501 5.9726775019620923501 xy final -0.00022824090700916032032 xz final -0.31625673264503256776 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3702014340696848649 8.3702014340696848649 y final -7.4172589126694639106 7.4172589126694639106 z final -5.9726775019620923501 5.9726775019620923501 xy final -0.00022824090700916032032 xz final -0.31625673264503256776 yz final -0.00013070412866677489435 remap Changing box ... triclinic box = (-8.3702014 -7.4153976 -5.9711787) to (8.3702014 7.4153976 5.9711787) with tilt (-0.00022818363 -0.31617737 -0.00013067133) triclinic box = (-8.3702014 -7.4172589 -5.9711787) to (8.3702014 7.4172589 5.9711787) with tilt (-0.00022818363 -0.31617737 -0.00013067133) triclinic box = (-8.3702014 -7.4172589 -5.9726775) to (8.3702014 7.4172589 5.9726775) with tilt (-0.00022818363 -0.31617737 -0.00013067133) triclinic box = (-8.3702014 -7.4172589 -5.9726775) to (8.3702014 7.4172589 5.9726775) with tilt (-0.00022824091 -0.31617737 -0.00013067133) triclinic box = (-8.3702014 -7.4172589 -5.9726775) to (8.3702014 7.4172589 5.9726775) with tilt (-0.00022824091 -0.31625673 -0.00013067133) triclinic box = (-8.3702014 -7.4172589 -5.9726775) to (8.3702014 7.4172589 5.9726775) with tilt (-0.00022824091 -0.31625673 -0.00013070413) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2921031 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020338849 estimated relative force accuracy = 6.124984e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.083812791 -3.8211585 7800.1134 11044.605 9320.6689 10.048256 -2513.9778 7.1846981 -88.11801 7698.1134 10900.177 9198.785 9.9168576 -2481.1032 7.0907457 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91440 ave 91440 max 91440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91440 Ave neighs/atom = 423.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9265.6919701268197969 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723018610293014063 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723018610293014063 8.3723018610293014063 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723018610293014063 8.3723018610293014063 y final -7.419120207252317023 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723018610293014063 8.3723018610293014063 y final -7.419120207252317023 7.419120207252317023 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723018610293014063 8.3723018610293014063 y final -7.419120207252317023 7.419120207252317023 z final -5.9741762917994734039 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723018610293014063 8.3723018610293014063 y final -7.419120207252317023 7.419120207252317023 z final -5.9741762917994734039 5.9741762917994734039 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723018610293014063 8.3723018610293014063 y final -7.419120207252317023 7.419120207252317023 z final -5.9741762917994734039 5.9741762917994734039 xy final -0.00022829818201719275601 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723018610293014063 8.3723018610293014063 y final -7.419120207252317023 7.419120207252317023 z final -5.9741762917994734039 5.9741762917994734039 xy final -0.00022829818201719275601 xz final -0.31633609443490590118 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723018610293014063 8.3723018610293014063 y final -7.419120207252317023 7.419120207252317023 z final -5.9741762917994734039 5.9741762917994734039 xy final -0.00022829818201719275601 xz final -0.31633609443490590118 yz final -0.00013073692769529854049 remap Changing box ... triclinic box = (-8.3723019 -7.4172589 -5.9726775) to (8.3723019 7.4172589 5.9726775) with tilt (-0.00022824091 -0.31625673 -0.00013070413) triclinic box = (-8.3723019 -7.4191202 -5.9726775) to (8.3723019 7.4191202 5.9726775) with tilt (-0.00022824091 -0.31625673 -0.00013070413) triclinic box = (-8.3723019 -7.4191202 -5.9741763) to (8.3723019 7.4191202 5.9741763) with tilt (-0.00022824091 -0.31625673 -0.00013070413) triclinic box = (-8.3723019 -7.4191202 -5.9741763) to (8.3723019 7.4191202 5.9741763) with tilt (-0.00022829818 -0.31625673 -0.00013070413) triclinic box = (-8.3723019 -7.4191202 -5.9741763) to (8.3723019 7.4191202 5.9741763) with tilt (-0.00022829818 -0.31633609 -0.00013070413) triclinic box = (-8.3723019 -7.4191202 -5.9741763) to (8.3723019 7.4191202 5.9741763) with tilt (-0.00022829818 -0.31633609 -0.00013073693) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920908 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020352685 estimated relative force accuracy = 6.1291506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.078246796 -3.8212155 7044.07 10290.45 8565.3431 10.054366 -2515.181 7.1886001 -88.119324 6951.9565 10155.885 8453.3364 9.9228875 -2482.2907 7.0945967 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91440 ave 91440 max 91440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91440 Ave neighs/atom = 423.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8520.3925169497306342 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744022879889161715 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744022879889161715 8.3744022879889161715 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744022879889161715 8.3744022879889161715 y final -7.4209815018351701355 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744022879889161715 8.3744022879889161715 y final -7.4209815018351701355 7.4209815018351701355 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744022879889161715 8.3744022879889161715 y final -7.4209815018351701355 7.4209815018351701355 z final -5.9756750816368535695 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744022879889161715 8.3744022879889161715 y final -7.4209815018351701355 7.4209815018351701355 z final -5.9756750816368535695 5.9756750816368535695 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744022879889161715 8.3744022879889161715 y final -7.4209815018351701355 7.4209815018351701355 z final -5.9756750816368535695 5.9756750816368535695 xy final -0.00022835545702522516459 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744022879889161715 8.3744022879889161715 y final -7.4209815018351701355 7.4209815018351701355 z final -5.9756750816368535695 5.9756750816368535695 xy final -0.00022835545702522516459 xz final -0.3164154562247791791 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744022879889161715 8.3744022879889161715 y final -7.4209815018351701355 7.4209815018351701355 z final -5.9756750816368535695 5.9756750816368535695 xy final -0.00022835545702522516459 xz final -0.3164154562247791791 yz final -0.00013076972672382221373 remap Changing box ... triclinic box = (-8.3744023 -7.4191202 -5.9741763) to (8.3744023 7.4191202 5.9741763) with tilt (-0.00022829818 -0.31633609 -0.00013073693) triclinic box = (-8.3744023 -7.4209815 -5.9741763) to (8.3744023 7.4209815 5.9741763) with tilt (-0.00022829818 -0.31633609 -0.00013073693) triclinic box = (-8.3744023 -7.4209815 -5.9756751) to (8.3744023 7.4209815 5.9756751) with tilt (-0.00022829818 -0.31633609 -0.00013073693) triclinic box = (-8.3744023 -7.4209815 -5.9756751) to (8.3744023 7.4209815 5.9756751) with tilt (-0.00022835546 -0.31633609 -0.00013073693) triclinic box = (-8.3744023 -7.4209815 -5.9756751) to (8.3744023 7.4209815 5.9756751) with tilt (-0.00022835546 -0.31641546 -0.00013073693) triclinic box = (-8.3744023 -7.4209815 -5.9756751) to (8.3744023 7.4209815 5.9756751) with tilt (-0.00022835546 -0.31641546 -0.00013076973) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920785 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020366529 estimated relative force accuracy = 6.1333196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.072680322 -3.8212676 6288.86 9536.8544 7810.8017 10.05709 -2516.234 7.1913659 -88.120526 6206.6223 9412.1435 7708.6619 9.9255761 -2483.3299 7.0973263 Loop time of 3.41e-07 on 1 procs for 0 steps with 216 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91422 ave 91422 max 91422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91422 Ave neighs/atom = 423.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7775.8092276506113194 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765027149485327129 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765027149485327129 8.3765027149485327129 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765027149485327129 8.3765027149485327129 y final -7.4228427964180232479 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765027149485327129 8.3765027149485327129 y final -7.4228427964180232479 7.4228427964180232479 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765027149485327129 8.3765027149485327129 y final -7.4228427964180232479 7.4228427964180232479 z final -5.9771738714742346232 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765027149485327129 8.3765027149485327129 y final -7.4228427964180232479 7.4228427964180232479 z final -5.9771738714742346232 5.9771738714742346232 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765027149485327129 8.3765027149485327129 y final -7.4228427964180232479 7.4228427964180232479 z final -5.9771738714742346232 5.9771738714742346232 xy final -0.00022841273203325757318 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765027149485327129 8.3765027149485327129 y final -7.4228427964180232479 7.4228427964180232479 z final -5.9771738714742346232 5.9771738714742346232 xy final -0.00022841273203325757318 xz final -0.31649481801465245701 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765027149485327129 8.3765027149485327129 y final -7.4228427964180232479 7.4228427964180232479 z final -5.9771738714742346232 5.9771738714742346232 xy final -0.00022841273203325757318 xz final -0.31649481801465245701 yz final -0.00013080252575234585987 remap Changing box ... triclinic box = (-8.3765027 -7.4209815 -5.9756751) to (8.3765027 7.4209815 5.9756751) with tilt (-0.00022835546 -0.31641546 -0.00013076973) triclinic box = (-8.3765027 -7.4228428 -5.9756751) to (8.3765027 7.4228428 5.9756751) with tilt (-0.00022835546 -0.31641546 -0.00013076973) triclinic box = (-8.3765027 -7.4228428 -5.9771739) to (8.3765027 7.4228428 5.9771739) with tilt (-0.00022835546 -0.31641546 -0.00013076973) triclinic box = (-8.3765027 -7.4228428 -5.9771739) to (8.3765027 7.4228428 5.9771739) with tilt (-0.00022841273 -0.31641546 -0.00013076973) triclinic box = (-8.3765027 -7.4228428 -5.9771739) to (8.3765027 7.4228428 5.9771739) with tilt (-0.00022841273 -0.31649482 -0.00013076973) triclinic box = (-8.3765027 -7.4228428 -5.9771739) to (8.3765027 7.4228428 5.9771739) with tilt (-0.00022841273 -0.31649482 -0.00013080253) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29206619 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020380381 estimated relative force accuracy = 6.1374911e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.067113835 -3.8213163 5534.1659 8783.8375 7056.8406 10.060616 -2517.4007 7.1924529 -88.121648 5461.7971 8668.9736 6964.5602 9.9290564 -2484.4813 7.0983991 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7031.7769556881294193 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378603141908147478 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378603141908147478 8.378603141908147478 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378603141908147478 8.378603141908147478 y final -7.4247040910008754722 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378603141908147478 8.378603141908147478 y final -7.4247040910008754722 7.4247040910008754722 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378603141908147478 8.378603141908147478 y final -7.4247040910008754722 7.4247040910008754722 z final -5.9786726613116147888 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378603141908147478 8.378603141908147478 y final -7.4247040910008754722 7.4247040910008754722 z final -5.9786726613116147888 5.9786726613116147888 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378603141908147478 8.378603141908147478 y final -7.4247040910008754722 7.4247040910008754722 z final -5.9786726613116147888 5.9786726613116147888 xy final -0.00022847000704128998176 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378603141908147478 8.378603141908147478 y final -7.4247040910008754722 7.4247040910008754722 z final -5.9786726613116147888 5.9786726613116147888 xy final -0.00022847000704128998176 xz final -0.31657417980452573492 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378603141908147478 8.378603141908147478 y final -7.4247040910008754722 7.4247040910008754722 z final -5.9786726613116147888 5.9786726613116147888 xy final -0.00022847000704128998176 xz final -0.31657417980452573492 yz final -0.00013083532478086950602 remap Changing box ... triclinic box = (-8.3786031 -7.4228428 -5.9771739) to (8.3786031 7.4228428 5.9771739) with tilt (-0.00022841273 -0.31649482 -0.00013080253) triclinic box = (-8.3786031 -7.4247041 -5.9771739) to (8.3786031 7.4247041 5.9771739) with tilt (-0.00022841273 -0.31649482 -0.00013080253) triclinic box = (-8.3786031 -7.4247041 -5.9786727) to (8.3786031 7.4247041 5.9786727) with tilt (-0.00022841273 -0.31649482 -0.00013080253) triclinic box = (-8.3786031 -7.4247041 -5.9786727) to (8.3786031 7.4247041 5.9786727) with tilt (-0.00022847001 -0.31649482 -0.00013080253) triclinic box = (-8.3786031 -7.4247041 -5.9786727) to (8.3786031 7.4247041 5.9786727) with tilt (-0.00022847001 -0.31657418 -0.00013080253) triclinic box = (-8.3786031 -7.4247041 -5.9786727) to (8.3786031 7.4247041 5.9786727) with tilt (-0.00022847001 -0.31657418 -0.00013083532) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205389 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020394241 estimated relative force accuracy = 6.1416651e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.061546711 -3.8213599 4780.263 8031.5311 6303.6585 10.063272 -2518.5734 7.1948911 -88.122654 4717.7527 7926.5049 6221.2272 9.9316769 -2485.6387 7.1008054 Loop time of 4.8e-07 on 1 procs for 0 steps with 216 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6288.4949406232854017 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807035688677640195 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807035688677640195 8.3807035688677640195 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807035688677640195 8.3807035688677640195 y final -7.4265653855837294728 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807035688677640195 8.3807035688677640195 y final -7.4265653855837294728 7.4265653855837294728 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807035688677640195 8.3807035688677640195 y final -7.4265653855837294728 7.4265653855837294728 z final -5.9801714511489958426 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807035688677640195 8.3807035688677640195 y final -7.4265653855837294728 7.4265653855837294728 z final -5.9801714511489958426 5.9801714511489958426 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807035688677640195 8.3807035688677640195 y final -7.4265653855837294728 7.4265653855837294728 z final -5.9801714511489958426 5.9801714511489958426 xy final -0.00022852728204932239034 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807035688677640195 8.3807035688677640195 y final -7.4265653855837294728 7.4265653855837294728 z final -5.9801714511489958426 5.9801714511489958426 xy final -0.00022852728204932239034 xz final -0.31665354159439901283 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807035688677640195 8.3807035688677640195 y final -7.4265653855837294728 7.4265653855837294728 z final -5.9801714511489958426 5.9801714511489958426 xy final -0.00022852728204932239034 xz final -0.31665354159439901283 yz final -0.00013086812380939317926 remap Changing box ... triclinic box = (-8.3807036 -7.4247041 -5.9786727) to (8.3807036 7.4247041 5.9786727) with tilt (-0.00022847001 -0.31657418 -0.00013083532) triclinic box = (-8.3807036 -7.4265654 -5.9786727) to (8.3807036 7.4265654 5.9786727) with tilt (-0.00022847001 -0.31657418 -0.00013083532) triclinic box = (-8.3807036 -7.4265654 -5.9801715) to (8.3807036 7.4265654 5.9801715) with tilt (-0.00022847001 -0.31657418 -0.00013083532) triclinic box = (-8.3807036 -7.4265654 -5.9801715) to (8.3807036 7.4265654 5.9801715) with tilt (-0.00022852728 -0.31657418 -0.00013083532) triclinic box = (-8.3807036 -7.4265654 -5.9801715) to (8.3807036 7.4265654 5.9801715) with tilt (-0.00022852728 -0.31665354 -0.00013083532) triclinic box = (-8.3807036 -7.4265654 -5.9801715) to (8.3807036 7.4265654 5.9801715) with tilt (-0.00022852728 -0.31665354 -0.00013086812) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204159 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002040811 estimated relative force accuracy = 6.1458416e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.055979387 -3.8213984 4027.0362 7280.0938 5551.1455 10.066972 -2519.7703 7.1969541 -88.123542 3974.3758 7184.8939 5478.5546 9.9353292 -2486.8199 7.1028415 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91188 ave 91188 max 91188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91188 Ave neighs/atom = 422.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5545.9414309654803219 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.382803995827380561 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.382803995827380561 8.382803995827380561 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.382803995827380561 8.382803995827380561 y final -7.4284266801665825852 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.382803995827380561 8.382803995827380561 y final -7.4284266801665825852 7.4284266801665825852 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.382803995827380561 8.382803995827380561 y final -7.4284266801665825852 7.4284266801665825852 z final -5.9816702409863768963 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.382803995827380561 8.382803995827380561 y final -7.4284266801665825852 7.4284266801665825852 z final -5.9816702409863768963 5.9816702409863768963 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.382803995827380561 8.382803995827380561 y final -7.4284266801665825852 7.4284266801665825852 z final -5.9816702409863768963 5.9816702409863768963 xy final -0.00022858455705735479893 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.382803995827380561 8.382803995827380561 y final -7.4284266801665825852 7.4284266801665825852 z final -5.9816702409863768963 5.9816702409863768963 xy final -0.00022858455705735479893 xz final -0.31673290338427229074 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.382803995827380561 8.382803995827380561 y final -7.4284266801665825852 7.4284266801665825852 z final -5.9816702409863768963 5.9816702409863768963 xy final -0.00022858455705735479893 xz final -0.31673290338427229074 yz final -0.0001309009228379168254 remap Changing box ... triclinic box = (-8.382804 -7.4265654 -5.9801715) to (8.382804 7.4265654 5.9801715) with tilt (-0.00022852728 -0.31665354 -0.00013086812) triclinic box = (-8.382804 -7.4284267 -5.9801715) to (8.382804 7.4284267 5.9801715) with tilt (-0.00022852728 -0.31665354 -0.00013086812) triclinic box = (-8.382804 -7.4284267 -5.9816702) to (8.382804 7.4284267 5.9816702) with tilt (-0.00022852728 -0.31665354 -0.00013086812) triclinic box = (-8.382804 -7.4284267 -5.9816702) to (8.382804 7.4284267 5.9816702) with tilt (-0.00022858456 -0.31665354 -0.00013086812) triclinic box = (-8.382804 -7.4284267 -5.9816702) to (8.382804 7.4284267 5.9816702) with tilt (-0.00022858456 -0.3167329 -0.00013086812) triclinic box = (-8.382804 -7.4284267 -5.9816702) to (8.382804 7.4284267 5.9816702) with tilt (-0.00022858456 -0.3167329 -0.00013090092) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29202929 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020421987 estimated relative force accuracy = 6.1500206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.050410572 -3.8214154 3276.555 6535.2063 4800.5707 10.062173 -2519.4598 7.1984363 -88.123933 3233.7083 6449.7472 4737.7949 9.9305926 -2486.5135 7.1043043 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4807.0834816391225104 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849044227869971024 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849044227869971024 8.3849044227869971024 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849044227869971024 8.3849044227869971024 y final -7.4302879747494348095 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849044227869971024 8.3849044227869971024 y final -7.4302879747494348095 7.4302879747494348095 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849044227869971024 8.3849044227869971024 y final -7.4302879747494348095 7.4302879747494348095 z final -5.9831690308237570619 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849044227869971024 8.3849044227869971024 y final -7.4302879747494348095 7.4302879747494348095 z final -5.9831690308237570619 5.9831690308237570619 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849044227869971024 8.3849044227869971024 y final -7.4302879747494348095 7.4302879747494348095 z final -5.9831690308237570619 5.9831690308237570619 xy final -0.00022864183206538720751 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849044227869971024 8.3849044227869971024 y final -7.4302879747494348095 7.4302879747494348095 z final -5.9831690308237570619 5.9831690308237570619 xy final -0.00022864183206538720751 xz final -0.31681226517414556865 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849044227869971024 8.3849044227869971024 y final -7.4302879747494348095 7.4302879747494348095 z final -5.9831690308237570619 5.9831690308237570619 xy final -0.00022864183206538720751 xz final -0.31681226517414556865 yz final -0.00013093372186644049865 remap Changing box ... triclinic box = (-8.3849044 -7.4284267 -5.9816702) to (8.3849044 7.4284267 5.9816702) with tilt (-0.00022858456 -0.3167329 -0.00013090092) triclinic box = (-8.3849044 -7.430288 -5.9816702) to (8.3849044 7.430288 5.9816702) with tilt (-0.00022858456 -0.3167329 -0.00013090092) triclinic box = (-8.3849044 -7.430288 -5.983169) to (8.3849044 7.430288 5.983169) with tilt (-0.00022858456 -0.3167329 -0.00013090092) triclinic box = (-8.3849044 -7.430288 -5.983169) to (8.3849044 7.430288 5.983169) with tilt (-0.00022864183 -0.3167329 -0.00013090092) triclinic box = (-8.3849044 -7.430288 -5.983169) to (8.3849044 7.430288 5.983169) with tilt (-0.00022864183 -0.31681227 -0.00013090092) triclinic box = (-8.3849044 -7.430288 -5.983169) to (8.3849044 7.430288 5.983169) with tilt (-0.00022864183 -0.31681227 -0.00013093372) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.292017 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020435872 estimated relative force accuracy = 6.1542021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.044842902 -3.8214441 2524.9984 5785.1338 4049.6576 10.071352 -2520.6588 7.1998835 -88.124595 2491.9797 5709.4832 3996.7013 9.9396518 -2487.6968 7.1057325 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 424.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4066.0547441104558857 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870048497466118675 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870048497466118675 8.3870048497466118675 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870048497466118675 8.3870048497466118675 y final -7.4321492693322879219 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870048497466118675 8.3870048497466118675 y final -7.4321492693322879219 7.4321492693322879219 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870048497466118675 8.3870048497466118675 y final -7.4321492693322879219 7.4321492693322879219 z final -5.9846678206611381157 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870048497466118675 8.3870048497466118675 y final -7.4321492693322879219 7.4321492693322879219 z final -5.9846678206611381157 5.9846678206611381157 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870048497466118675 8.3870048497466118675 y final -7.4321492693322879219 7.4321492693322879219 z final -5.9846678206611381157 5.9846678206611381157 xy final -0.00022869910707341961609 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870048497466118675 8.3870048497466118675 y final -7.4321492693322879219 7.4321492693322879219 z final -5.9846678206611381157 5.9846678206611381157 xy final -0.00022869910707341961609 xz final -0.31689162696401884656 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870048497466118675 8.3870048497466118675 y final -7.4321492693322879219 7.4321492693322879219 z final -5.9846678206611381157 5.9846678206611381157 xy final -0.00022869910707341961609 xz final -0.31689162696401884656 yz final -0.00013096652089496414479 remap Changing box ... triclinic box = (-8.3870048 -7.430288 -5.983169) to (8.3870048 7.430288 5.983169) with tilt (-0.00022864183 -0.31681227 -0.00013093372) triclinic box = (-8.3870048 -7.4321493 -5.983169) to (8.3870048 7.4321493 5.983169) with tilt (-0.00022864183 -0.31681227 -0.00013093372) triclinic box = (-8.3870048 -7.4321493 -5.9846678) to (8.3870048 7.4321493 5.9846678) with tilt (-0.00022864183 -0.31681227 -0.00013093372) triclinic box = (-8.3870048 -7.4321493 -5.9846678) to (8.3870048 7.4321493 5.9846678) with tilt (-0.00022869911 -0.31681227 -0.00013093372) triclinic box = (-8.3870048 -7.4321493 -5.9846678) to (8.3870048 7.4321493 5.9846678) with tilt (-0.00022869911 -0.31689163 -0.00013093372) triclinic box = (-8.3870048 -7.4321493 -5.9846678) to (8.3870048 7.4321493 5.9846678) with tilt (-0.00022869911 -0.31689163 -0.00013096652) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920047 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020449765 estimated relative force accuracy = 6.158386e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.039274472 -3.8214653 1775.2408 5035.9813 3300.4321 10.076476 -2521.5799 7.2039553 -88.125084 1752.0264 4970.1271 3257.2732 9.9447084 -2488.6059 7.1097511 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90828 ave 90828 max 90828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90828 Ave neighs/atom = 420.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3326.4755904081243898 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.389105276706228409 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.389105276706228409 8.389105276706228409 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.389105276706228409 8.389105276706228409 y final -7.4340105639151419226 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.389105276706228409 8.389105276706228409 y final -7.4340105639151419226 7.4340105639151419226 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.389105276706228409 8.389105276706228409 y final -7.4340105639151419226 7.4340105639151419226 z final -5.9861666104985191694 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.389105276706228409 8.389105276706228409 y final -7.4340105639151419226 7.4340105639151419226 z final -5.9861666104985191694 5.9861666104985191694 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.389105276706228409 8.389105276706228409 y final -7.4340105639151419226 7.4340105639151419226 z final -5.9861666104985191694 5.9861666104985191694 xy final -0.00022875638208145205178 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.389105276706228409 8.389105276706228409 y final -7.4340105639151419226 7.4340105639151419226 z final -5.9861666104985191694 5.9861666104985191694 xy final -0.00022875638208145205178 xz final -0.31697098875389217998 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.389105276706228409 8.389105276706228409 y final -7.4340105639151419226 7.4340105639151419226 z final -5.9861666104985191694 5.9861666104985191694 xy final -0.00022875638208145205178 xz final -0.31697098875389217998 yz final -0.00013099931992348781804 remap Changing box ... triclinic box = (-8.3891053 -7.4321493 -5.9846678) to (8.3891053 7.4321493 5.9846678) with tilt (-0.00022869911 -0.31689163 -0.00013096652) triclinic box = (-8.3891053 -7.4340106 -5.9846678) to (8.3891053 7.4340106 5.9846678) with tilt (-0.00022869911 -0.31689163 -0.00013096652) triclinic box = (-8.3891053 -7.4340106 -5.9861666) to (8.3891053 7.4340106 5.9861666) with tilt (-0.00022869911 -0.31689163 -0.00013096652) triclinic box = (-8.3891053 -7.4340106 -5.9861666) to (8.3891053 7.4340106 5.9861666) with tilt (-0.00022875638 -0.31689163 -0.00013096652) triclinic box = (-8.3891053 -7.4340106 -5.9861666) to (8.3891053 7.4340106 5.9861666) with tilt (-0.00022875638 -0.31697099 -0.00013096652) triclinic box = (-8.3891053 -7.4340106 -5.9861666) to (8.3891053 7.4340106 5.9861666) with tilt (-0.00022875638 -0.31697099 -0.00013099932) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2919924 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020463667 estimated relative force accuracy = 6.1625724e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.033705503 -3.8214846 1024.9133 4287.3982 2550.8867 10.080499 -2522.8117 7.2060375 -88.125529 1011.5108 4231.333 2517.5294 9.9486794 -2489.8216 7.1118061 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2586.7910967860248093 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912057036658449505 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912057036658449505 8.3912057036658449505 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912057036658449505 8.3912057036658449505 y final -7.4358718584979941468 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912057036658449505 8.3912057036658449505 y final -7.4358718584979941468 7.4358718584979941468 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912057036658449505 8.3912057036658449505 y final -7.4358718584979941468 7.4358718584979941468 z final -5.987665400335899335 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912057036658449505 8.3912057036658449505 y final -7.4358718584979941468 7.4358718584979941468 z final -5.987665400335899335 5.987665400335899335 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912057036658449505 8.3912057036658449505 y final -7.4358718584979941468 7.4358718584979941468 z final -5.987665400335899335 5.987665400335899335 xy final -0.00022881365708948446036 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912057036658449505 8.3912057036658449505 y final -7.4358718584979941468 7.4358718584979941468 z final -5.987665400335899335 5.987665400335899335 xy final -0.00022881365708948446036 xz final -0.31705035054376545789 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912057036658449505 8.3912057036658449505 y final -7.4358718584979941468 7.4358718584979941468 z final -5.987665400335899335 5.987665400335899335 xy final -0.00022881365708948446036 xz final -0.31705035054376545789 yz final -0.00013103211895201146418 remap Changing box ... triclinic box = (-8.3912057 -7.4340106 -5.9861666) to (8.3912057 7.4340106 5.9861666) with tilt (-0.00022875638 -0.31697099 -0.00013099932) triclinic box = (-8.3912057 -7.4358719 -5.9861666) to (8.3912057 7.4358719 5.9861666) with tilt (-0.00022875638 -0.31697099 -0.00013099932) triclinic box = (-8.3912057 -7.4358719 -5.9876654) to (8.3912057 7.4358719 5.9876654) with tilt (-0.00022875638 -0.31697099 -0.00013099932) triclinic box = (-8.3912057 -7.4358719 -5.9876654) to (8.3912057 7.4358719 5.9876654) with tilt (-0.00022881366 -0.31697099 -0.00013099932) triclinic box = (-8.3912057 -7.4358719 -5.9876654) to (8.3912057 7.4358719 5.9876654) with tilt (-0.00022881366 -0.31705035 -0.00013099932) triclinic box = (-8.3912057 -7.4358719 -5.9876654) to (8.3912057 7.4358719 5.9876654) with tilt (-0.00022881366 -0.31705035 -0.00013103212) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2919801 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020477577 estimated relative force accuracy = 6.1667614e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.028136552 -3.8214992 275.37601 3539.5193 1802.121 10.082855 -2524.0234 7.2083873 -88.125867 271.77499 3493.234 1778.5552 9.9510046 -2491.0174 7.1141252 Loop time of 3.3e-07 on 1 procs for 0 steps with 216 atoms 303.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1847.8547091911336793 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3933061306254597156 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3933061306254597156 8.3933061306254597156 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3933061306254597156 8.3933061306254597156 y final -7.4377331530808472593 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3933061306254597156 8.3933061306254597156 y final -7.4377331530808472593 7.4377331530808472593 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3933061306254597156 8.3933061306254597156 y final -7.4377331530808472593 7.4377331530808472593 z final -5.9891641901732803888 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3933061306254597156 8.3933061306254597156 y final -7.4377331530808472593 7.4377331530808472593 z final -5.9891641901732803888 5.9891641901732803888 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3933061306254597156 8.3933061306254597156 y final -7.4377331530808472593 7.4377331530808472593 z final -5.9891641901732803888 5.9891641901732803888 xy final -0.00022887093209751686895 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3933061306254597156 8.3933061306254597156 y final -7.4377331530808472593 7.4377331530808472593 z final -5.9891641901732803888 5.9891641901732803888 xy final -0.00022887093209751686895 xz final -0.3171297123336387358 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3933061306254597156 8.3933061306254597156 y final -7.4377331530808472593 7.4377331530808472593 z final -5.9891641901732803888 5.9891641901732803888 xy final -0.00022887093209751686895 xz final -0.3171297123336387358 yz final -0.00013106491798053511032 remap Changing box ... triclinic box = (-8.3933061 -7.4358719 -5.9876654) to (8.3933061 7.4358719 5.9876654) with tilt (-0.00022881366 -0.31705035 -0.00013103212) triclinic box = (-8.3933061 -7.4377332 -5.9876654) to (8.3933061 7.4377332 5.9876654) with tilt (-0.00022881366 -0.31705035 -0.00013103212) triclinic box = (-8.3933061 -7.4377332 -5.9891642) to (8.3933061 7.4377332 5.9891642) with tilt (-0.00022881366 -0.31705035 -0.00013103212) triclinic box = (-8.3933061 -7.4377332 -5.9891642) to (8.3933061 7.4377332 5.9891642) with tilt (-0.00022887093 -0.31705035 -0.00013103212) triclinic box = (-8.3933061 -7.4377332 -5.9891642) to (8.3933061 7.4377332 5.9891642) with tilt (-0.00022887093 -0.31712971 -0.00013103212) triclinic box = (-8.3933061 -7.4377332 -5.9891642) to (8.3933061 7.4377332 5.9891642) with tilt (-0.00022887093 -0.31712971 -0.00013106492) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196781 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020491495 estimated relative force accuracy = 6.1709528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.022567981 -3.8215038 -472.24694 2793.9325 1054.9031 10.084011 -2524.7247 7.209531 -88.125973 -466.07149 2757.397 1041.1084 9.9521449 -2491.7095 7.1152539 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1110.811296278780901 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954065575850762571 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954065575850762571 8.3954065575850762571 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954065575850762571 8.3954065575850762571 y final -7.4395944476637003717 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954065575850762571 8.3954065575850762571 y final -7.4395944476637003717 7.4395944476637003717 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954065575850762571 8.3954065575850762571 y final -7.4395944476637003717 7.4395944476637003717 z final -5.9906629800106605543 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954065575850762571 8.3954065575850762571 y final -7.4395944476637003717 7.4395944476637003717 z final -5.9906629800106605543 5.9906629800106605543 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954065575850762571 8.3954065575850762571 y final -7.4395944476637003717 7.4395944476637003717 z final -5.9906629800106605543 5.9906629800106605543 xy final -0.00022892820710554925043 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954065575850762571 8.3954065575850762571 y final -7.4395944476637003717 7.4395944476637003717 z final -5.9906629800106605543 5.9906629800106605543 xy final -0.00022892820710554925043 xz final -0.31720907412351201371 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954065575850762571 8.3954065575850762571 y final -7.4395944476637003717 7.4395944476637003717 z final -5.9906629800106605543 5.9906629800106605543 xy final -0.00022892820710554925043 xz final -0.31720907412351201371 yz final -0.00013109771700905878357 remap Changing box ... triclinic box = (-8.3954066 -7.4377332 -5.9891642) to (8.3954066 7.4377332 5.9891642) with tilt (-0.00022887093 -0.31712971 -0.00013106492) triclinic box = (-8.3954066 -7.4395944 -5.9891642) to (8.3954066 7.4395944 5.9891642) with tilt (-0.00022887093 -0.31712971 -0.00013106492) triclinic box = (-8.3954066 -7.4395944 -5.990663) to (8.3954066 7.4395944 5.990663) with tilt (-0.00022887093 -0.31712971 -0.00013106492) triclinic box = (-8.3954066 -7.4395944 -5.990663) to (8.3954066 7.4395944 5.990663) with tilt (-0.00022892821 -0.31712971 -0.00013106492) triclinic box = (-8.3954066 -7.4395944 -5.990663) to (8.3954066 7.4395944 5.990663) with tilt (-0.00022892821 -0.31720907 -0.00013106492) triclinic box = (-8.3954066 -7.4395944 -5.990663) to (8.3954066 7.4395944 5.990663) with tilt (-0.00022892821 -0.31720907 -0.00013109772) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29195551 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020505421 estimated relative force accuracy = 6.1751467e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.016999699 -3.8215043 -1218.8626 2048.2174 308.52983 10.089644 -2525.1637 7.2136447 -88.125984 -1202.9239 2021.4334 304.49526 9.9577044 -2492.1429 7.1193137 Loop time of 3.41e-07 on 1 procs for 0 steps with 216 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 374.33491891616569092 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 8.3975069845446927985 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 8.3975069845446927985 y final -7.4414557422465543723 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 8.3975069845446927985 y final -7.4414557422465543723 7.4414557422465543723 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 8.3975069845446927985 y final -7.4414557422465543723 7.4414557422465543723 z final -5.9921617698480416081 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 8.3975069845446927985 y final -7.4414557422465543723 7.4414557422465543723 z final -5.9921617698480416081 5.9921617698480416081 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 8.3975069845446927985 y final -7.4414557422465543723 7.4414557422465543723 z final -5.9921617698480416081 5.9921617698480416081 xy final -0.00022898548211358168611 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 8.3975069845446927985 y final -7.4414557422465543723 7.4414557422465543723 z final -5.9921617698480416081 5.9921617698480416081 xy final -0.00022898548211358168611 xz final -0.31728843591338529162 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 8.3975069845446927985 y final -7.4414557422465543723 7.4414557422465543723 z final -5.9921617698480416081 5.9921617698480416081 xy final -0.00022898548211358168611 xz final -0.31728843591338529162 yz final -0.00013113051603758242971 remap Changing box ... triclinic box = (-8.397507 -7.4395944 -5.990663) to (8.397507 7.4395944 5.990663) with tilt (-0.00022892821 -0.31720907 -0.00013109772) triclinic box = (-8.397507 -7.4414557 -5.990663) to (8.397507 7.4414557 5.990663) with tilt (-0.00022892821 -0.31720907 -0.00013109772) triclinic box = (-8.397507 -7.4414557 -5.9921618) to (8.397507 7.4414557 5.9921618) with tilt (-0.00022892821 -0.31720907 -0.00013109772) triclinic box = (-8.397507 -7.4414557 -5.9921618) to (8.397507 7.4414557 5.9921618) with tilt (-0.00022898548 -0.31720907 -0.00013109772) triclinic box = (-8.397507 -7.4414557 -5.9921618) to (8.397507 7.4414557 5.9921618) with tilt (-0.00022898548 -0.31728844 -0.00013109772) triclinic box = (-8.397507 -7.4414557 -5.9921618) to (8.397507 7.4414557 5.9921618) with tilt (-0.00022898548 -0.31728844 -0.00013113052) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194322 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020519356 estimated relative force accuracy = 6.179343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.011429527 -3.8215016 -1965.6241 1303.0719 -436.88292 10.093596 -2527.2666 7.2161966 -88.125921 -1939.9201 1286.032 -431.16992 9.9616043 -2494.2183 7.1218324 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90216 Ave neighs/atom = 417.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 361.68602323166049928 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3996074115043075636 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3996074115043075636 8.3996074115043075636 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3996074115043075636 8.3996074115043075636 y final -7.4433170368294065966 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3996074115043075636 8.3996074115043075636 y final -7.4433170368294065966 7.4433170368294065966 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3996074115043075636 8.3996074115043075636 y final -7.4433170368294065966 7.4433170368294065966 z final -5.9936605596854226619 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3996074115043075636 8.3996074115043075636 y final -7.4433170368294065966 7.4433170368294065966 z final -5.9936605596854226619 5.9936605596854226619 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3996074115043075636 8.3996074115043075636 y final -7.4433170368294065966 7.4433170368294065966 z final -5.9936605596854226619 5.9936605596854226619 xy final -0.0002290427571216140947 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3996074115043075636 8.3996074115043075636 y final -7.4433170368294065966 7.4433170368294065966 z final -5.9936605596854226619 5.9936605596854226619 xy final -0.0002290427571216140947 xz final -0.31736779770325856953 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3996074115043075636 8.3996074115043075636 y final -7.4433170368294065966 7.4433170368294065966 z final -5.9936605596854226619 5.9936605596854226619 xy final -0.0002290427571216140947 xz final -0.31736779770325856953 yz final -0.00013116331506610610295 remap Changing box ... triclinic box = (-8.3996074 -7.4414557 -5.9921618) to (8.3996074 7.4414557 5.9921618) with tilt (-0.00022898548 -0.31728844 -0.00013113052) triclinic box = (-8.3996074 -7.443317 -5.9921618) to (8.3996074 7.443317 5.9921618) with tilt (-0.00022898548 -0.31728844 -0.00013113052) triclinic box = (-8.3996074 -7.443317 -5.9936606) to (8.3996074 7.443317 5.9936606) with tilt (-0.00022898548 -0.31728844 -0.00013113052) triclinic box = (-8.3996074 -7.443317 -5.9936606) to (8.3996074 7.443317 5.9936606) with tilt (-0.00022904276 -0.31728844 -0.00013113052) triclinic box = (-8.3996074 -7.443317 -5.9936606) to (8.3996074 7.443317 5.9936606) with tilt (-0.00022904276 -0.3173678 -0.00013113052) triclinic box = (-8.3996074 -7.443317 -5.9936606) to (8.3996074 7.443317 5.9936606) with tilt (-0.00022904276 -0.3173678 -0.00013116332) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193092 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020533299 estimated relative force accuracy = 6.1835419e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.0058674602 -3.8214879 -2708.2871 558.2953 -1179.5142 10.095004 -2527.3826 7.2172874 -88.125606 -2672.8716 550.99462 -1164.09 9.9629942 -2494.3327 7.1229089 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90216 Ave neighs/atom = 417.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4017078384639241051 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4017078384639241051 8.4017078384639241051 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4017078384639241051 8.4017078384639241051 y final -7.4451783314122597091 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4017078384639241051 8.4017078384639241051 y final -7.4451783314122597091 7.4451783314122597091 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4017078384639241051 8.4017078384639241051 y final -7.4451783314122597091 7.4451783314122597091 z final -5.9951593495228028274 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4017078384639241051 8.4017078384639241051 y final -7.4451783314122597091 7.4451783314122597091 z final -5.9951593495228028274 5.9951593495228028274 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4017078384639241051 8.4017078384639241051 y final -7.4451783314122597091 7.4451783314122597091 z final -5.9951593495228028274 5.9951593495228028274 xy final -0.00022910003212964650328 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4017078384639241051 8.4017078384639241051 y final -7.4451783314122597091 7.4451783314122597091 z final -5.9951593495228028274 5.9951593495228028274 xy final -0.00022910003212964650328 xz final -0.31744715949313184744 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4017078384639241051 8.4017078384639241051 y final -7.4451783314122597091 7.4451783314122597091 z final -5.9951593495228028274 5.9951593495228028274 xy final -0.00022910003212964650328 xz final -0.31744715949313184744 yz final -0.00013119611409462974909 remap Changing box ... triclinic box = (-8.4017078 -7.443317 -5.9936606) to (8.4017078 7.443317 5.9936606) with tilt (-0.00022904276 -0.3173678 -0.00013116332) triclinic box = (-8.4017078 -7.4451783 -5.9936606) to (8.4017078 7.4451783 5.9936606) with tilt (-0.00022904276 -0.3173678 -0.00013116332) triclinic box = (-8.4017078 -7.4451783 -5.9951593) to (8.4017078 7.4451783 5.9951593) with tilt (-0.00022904276 -0.3173678 -0.00013116332) triclinic box = (-8.4017078 -7.4451783 -5.9951593) to (8.4017078 7.4451783 5.9951593) with tilt (-0.00022910003 -0.3173678 -0.00013116332) triclinic box = (-8.4017078 -7.4451783 -5.9951593) to (8.4017078 7.4451783 5.9951593) with tilt (-0.00022910003 -0.31744716 -0.00013116332) triclinic box = (-8.4017078 -7.4451783 -5.9951593) to (8.4017078 7.4451783 5.9951593) with tilt (-0.00022910003 -0.31744716 -0.00013119611) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191863 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002054725 estimated relative force accuracy = 6.1877433e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.00078176732 -3.8214784 -3454.2089 -185.88165 -1924.7335 10.098684 -2528.5515 7.2200683 -88.125386 -3409.0392 -183.45093 -1899.5643 9.9666262 -2495.4863 7.1256534 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90144 ave 90144 max 90144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90144 Ave neighs/atom = 417.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4038082654235406466 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4038082654235406466 8.4038082654235406466 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4038082654235406466 8.4038082654235406466 y final -7.4470396259951137097 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4038082654235406466 8.4038082654235406466 y final -7.4470396259951137097 7.4470396259951137097 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4038082654235406466 8.4038082654235406466 y final -7.4470396259951137097 7.4470396259951137097 z final -5.9966581393601838812 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4038082654235406466 8.4038082654235406466 y final -7.4470396259951137097 7.4470396259951137097 z final -5.9966581393601838812 5.9966581393601838812 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4038082654235406466 8.4038082654235406466 y final -7.4470396259951137097 7.4470396259951137097 z final -5.9966581393601838812 5.9966581393601838812 xy final -0.00022915730713767893897 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4038082654235406466 8.4038082654235406466 y final -7.4470396259951137097 7.4470396259951137097 z final -5.9966581393601838812 5.9966581393601838812 xy final -0.00022915730713767893897 xz final -0.31752652128300518086 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4038082654235406466 8.4038082654235406466 y final -7.4470396259951137097 7.4470396259951137097 z final -5.9966581393601838812 5.9966581393601838812 xy final -0.00022915730713767893897 xz final -0.31752652128300518086 yz final -0.00013122891312315342234 remap Changing box ... triclinic box = (-8.4038083 -7.4451783 -5.9951593) to (8.4038083 7.4451783 5.9951593) with tilt (-0.00022910003 -0.31744716 -0.00013119611) triclinic box = (-8.4038083 -7.4470396 -5.9951593) to (8.4038083 7.4470396 5.9951593) with tilt (-0.00022910003 -0.31744716 -0.00013119611) triclinic box = (-8.4038083 -7.4470396 -5.9966581) to (8.4038083 7.4470396 5.9966581) with tilt (-0.00022910003 -0.31744716 -0.00013119611) triclinic box = (-8.4038083 -7.4470396 -5.9966581) to (8.4038083 7.4470396 5.9966581) with tilt (-0.00022915731 -0.31744716 -0.00013119611) triclinic box = (-8.4038083 -7.4470396 -5.9966581) to (8.4038083 7.4470396 5.9966581) with tilt (-0.00022915731 -0.31752652 -0.00013119611) triclinic box = (-8.4038083 -7.4470396 -5.9966581) to (8.4038083 7.4470396 5.9966581) with tilt (-0.00022915731 -0.31752652 -0.00013122891) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190634 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020561209 estimated relative force accuracy = 6.1919471e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.0052746161 -3.8214608 -4197.946 -929.22266 -2668.3122 10.101654 -2528.7812 7.2227594 -88.12498 -4143.0506 -917.07146 -2633.4194 9.9695574 -2495.713 7.1283093 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90018 ave 90018 max 90018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90018 Ave neighs/atom = 416.75 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4059086923831554117 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4059086923831554117 8.4059086923831554117 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4059086923831554117 8.4059086923831554117 y final -7.4489009205779650458 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4059086923831554117 8.4059086923831554117 y final -7.4489009205779650458 7.4489009205779650458 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4059086923831554117 8.4059086923831554117 y final -7.4489009205779650458 7.4489009205779650458 z final -5.9981569291975640468 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4059086923831554117 8.4059086923831554117 y final -7.4489009205779650458 7.4489009205779650458 z final -5.9981569291975640468 5.9981569291975640468 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4059086923831554117 8.4059086923831554117 y final -7.4489009205779650458 7.4489009205779650458 z final -5.9981569291975640468 5.9981569291975640468 xy final -0.00022921458214571132045 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4059086923831554117 8.4059086923831554117 y final -7.4489009205779650458 7.4489009205779650458 z final -5.9981569291975640468 5.9981569291975640468 xy final -0.00022921458214571132045 xz final -0.31760588307287840326 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4059086923831554117 8.4059086923831554117 y final -7.4489009205779650458 7.4489009205779650458 z final -5.9981569291975640468 5.9981569291975640468 xy final -0.00022921458214571132045 xz final -0.31760588307287840326 yz final -0.00013126171215167706848 remap Changing box ... triclinic box = (-8.4059087 -7.4470396 -5.9966581) to (8.4059087 7.4470396 5.9966581) with tilt (-0.00022915731 -0.31752652 -0.00013122891) triclinic box = (-8.4059087 -7.4489009 -5.9966581) to (8.4059087 7.4489009 5.9966581) with tilt (-0.00022915731 -0.31752652 -0.00013122891) triclinic box = (-8.4059087 -7.4489009 -5.9981569) to (8.4059087 7.4489009 5.9981569) with tilt (-0.00022915731 -0.31752652 -0.00013122891) triclinic box = (-8.4059087 -7.4489009 -5.9981569) to (8.4059087 7.4489009 5.9981569) with tilt (-0.00022921458 -0.31752652 -0.00013122891) triclinic box = (-8.4059087 -7.4489009 -5.9981569) to (8.4059087 7.4489009 5.9981569) with tilt (-0.00022921458 -0.31760588 -0.00013122891) triclinic box = (-8.4059087 -7.4489009 -5.9981569) to (8.4059087 7.4489009 5.9981569) with tilt (-0.00022921458 -0.31760588 -0.00013126171) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189405 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020575177 estimated relative force accuracy = 6.1961535e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.0108463 -3.8214332 -4942.3745 -1672.0163 -3407.6931 10.105371 -2530.1317 7.225197 -88.124344 -4877.7444 -1650.1518 -3363.1316 9.9732262 -2497.0458 7.130715 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90000 ave 90000 max 90000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90000 Ave neighs/atom = 416.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4080091193427719531 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4080091193427719531 8.4080091193427719531 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4080091193427719531 8.4080091193427719531 y final -7.4507622151608190464 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4080091193427719531 8.4080091193427719531 y final -7.4507622151608190464 7.4507622151608190464 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4080091193427719531 8.4080091193427719531 y final -7.4507622151608190464 7.4507622151608190464 z final -5.9996557190349451005 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4080091193427719531 8.4080091193427719531 y final -7.4507622151608190464 7.4507622151608190464 z final -5.9996557190349451005 5.9996557190349451005 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4080091193427719531 8.4080091193427719531 y final -7.4507622151608190464 7.4507622151608190464 z final -5.9996557190349451005 5.9996557190349451005 xy final -0.00022927185715374375614 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4080091193427719531 8.4080091193427719531 y final -7.4507622151608190464 7.4507622151608190464 z final -5.9996557190349451005 5.9996557190349451005 xy final -0.00022927185715374375614 xz final -0.31768524486275168117 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4080091193427719531 8.4080091193427719531 y final -7.4507622151608190464 7.4507622151608190464 z final -5.9996557190349451005 5.9996557190349451005 xy final -0.00022927185715374375614 xz final -0.31768524486275168117 yz final -0.00013129451118020071462 remap Changing box ... triclinic box = (-8.4080091 -7.4489009 -5.9981569) to (8.4080091 7.4489009 5.9981569) with tilt (-0.00022921458 -0.31760588 -0.00013126171) triclinic box = (-8.4080091 -7.4507622 -5.9981569) to (8.4080091 7.4507622 5.9981569) with tilt (-0.00022921458 -0.31760588 -0.00013126171) triclinic box = (-8.4080091 -7.4507622 -5.9996557) to (8.4080091 7.4507622 5.9996557) with tilt (-0.00022921458 -0.31760588 -0.00013126171) triclinic box = (-8.4080091 -7.4507622 -5.9996557) to (8.4080091 7.4507622 5.9996557) with tilt (-0.00022927186 -0.31760588 -0.00013126171) triclinic box = (-8.4080091 -7.4507622 -5.9996557) to (8.4080091 7.4507622 5.9996557) with tilt (-0.00022927186 -0.31768524 -0.00013126171) triclinic box = (-8.4080091 -7.4507622 -5.9996557) to (8.4080091 7.4507622 5.9996557) with tilt (-0.00022927186 -0.31768524 -0.00013129451) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188176 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020589153 estimated relative force accuracy = 6.2003623e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.01641916 -3.8213958 -5680.6184 -2413.2576 -4149.0924 10.107903 -2531.8381 7.2269908 -88.12348 -5606.3344 -2381.7001 -4094.8358 9.9757249 -2498.7299 7.1324854 Loop time of 4.7e-07 on 1 procs for 0 steps with 216 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90000 ave 90000 max 90000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90000 Ave neighs/atom = 416.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4101095463023867183 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4101095463023867183 8.4101095463023867183 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4101095463023867183 8.4101095463023867183 y final -7.4526235097436712707 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4101095463023867183 8.4101095463023867183 y final -7.4526235097436712707 7.4526235097436712707 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4101095463023867183 8.4101095463023867183 y final -7.4526235097436712707 7.4526235097436712707 z final -6.0011545088723252661 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4101095463023867183 8.4101095463023867183 y final -7.4526235097436712707 7.4526235097436712707 z final -6.0011545088723252661 6.0011545088723252661 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4101095463023867183 8.4101095463023867183 y final -7.4526235097436712707 7.4526235097436712707 z final -6.0011545088723252661 6.0011545088723252661 xy final -0.00022932913216177613761 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4101095463023867183 8.4101095463023867183 y final -7.4526235097436712707 7.4526235097436712707 z final -6.0011545088723252661 6.0011545088723252661 xy final -0.00022932913216177613761 xz final -0.31776460665262495908 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4101095463023867183 8.4101095463023867183 y final -7.4526235097436712707 7.4526235097436712707 z final -6.0011545088723252661 6.0011545088723252661 xy final -0.00022932913216177613761 xz final -0.31776460665262495908 yz final -0.00013132731020872436076 remap Changing box ... triclinic box = (-8.4101095 -7.4507622 -5.9996557) to (8.4101095 7.4507622 5.9996557) with tilt (-0.00022927186 -0.31768524 -0.00013129451) triclinic box = (-8.4101095 -7.4526235 -5.9996557) to (8.4101095 7.4526235 5.9996557) with tilt (-0.00022927186 -0.31768524 -0.00013129451) triclinic box = (-8.4101095 -7.4526235 -6.0011545) to (8.4101095 7.4526235 6.0011545) with tilt (-0.00022927186 -0.31768524 -0.00013129451) triclinic box = (-8.4101095 -7.4526235 -6.0011545) to (8.4101095 7.4526235 6.0011545) with tilt (-0.00022932913 -0.31768524 -0.00013129451) triclinic box = (-8.4101095 -7.4526235 -6.0011545) to (8.4101095 7.4526235 6.0011545) with tilt (-0.00022932913 -0.31776461 -0.00013129451) triclinic box = (-8.4101095 -7.4526235 -6.0011545) to (8.4101095 7.4526235 6.0011545) with tilt (-0.00022932913 -0.31776461 -0.00013132731) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186947 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020603137 estimated relative force accuracy = 6.2045736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.021990707 -3.8213657 -6423.4202 -3154.6128 -4890.9559 10.110514 -2533.3282 7.2296906 -88.122786 -6339.4229 -3113.3608 -4826.9982 9.9783019 -2500.2005 7.1351499 Loop time of 2.244e-06 on 1 procs for 0 steps with 216 atoms 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.244e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4122099732620032597 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4122099732620032597 8.4122099732620032597 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4122099732620032597 8.4122099732620032597 y final -7.4544848043265252713 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4122099732620032597 8.4122099732620032597 y final -7.4544848043265252713 7.4544848043265252713 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4122099732620032597 8.4122099732620032597 y final -7.4544848043265252713 7.4544848043265252713 z final -6.0026532987097063199 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4122099732620032597 8.4122099732620032597 y final -7.4544848043265252713 7.4544848043265252713 z final -6.0026532987097063199 6.0026532987097063199 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4122099732620032597 8.4122099732620032597 y final -7.4544848043265252713 7.4544848043265252713 z final -6.0026532987097063199 6.0026532987097063199 xy final -0.0002293864071698085462 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4122099732620032597 8.4122099732620032597 y final -7.4544848043265252713 7.4544848043265252713 z final -6.0026532987097063199 6.0026532987097063199 xy final -0.0002293864071698085462 xz final -0.31784396844249823699 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4122099732620032597 8.4122099732620032597 y final -7.4544848043265252713 7.4544848043265252713 z final -6.0026532987097063199 6.0026532987097063199 xy final -0.0002293864071698085462 xz final -0.31784396844249823699 yz final -0.00013136010923724803401 remap Changing box ... triclinic box = (-8.41221 -7.4526235 -6.0011545) to (8.41221 7.4526235 6.0011545) with tilt (-0.00022932913 -0.31776461 -0.00013132731) triclinic box = (-8.41221 -7.4544848 -6.0011545) to (8.41221 7.4544848 6.0011545) with tilt (-0.00022932913 -0.31776461 -0.00013132731) triclinic box = (-8.41221 -7.4544848 -6.0026533) to (8.41221 7.4544848 6.0026533) with tilt (-0.00022932913 -0.31776461 -0.00013132731) triclinic box = (-8.41221 -7.4544848 -6.0026533) to (8.41221 7.4544848 6.0026533) with tilt (-0.00022938641 -0.31776461 -0.00013132731) triclinic box = (-8.41221 -7.4544848 -6.0026533) to (8.41221 7.4544848 6.0026533) with tilt (-0.00022938641 -0.31784397 -0.00013132731) triclinic box = (-8.41221 -7.4544848 -6.0026533) to (8.41221 7.4544848 6.0026533) with tilt (-0.00022938641 -0.31784397 -0.00013136011) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185718 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002061713 estimated relative force accuracy = 6.2087874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.027563095 -3.8213313 -7165.6792 -3895.1466 -5632.4559 10.113019 -2534.543 7.2316837 -88.121994 -7071.9755 -3844.2108 -5558.8017 9.9807741 -2501.3995 7.1371169 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4143104002216198012 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4143104002216198012 8.4143104002216198012 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4143104002216198012 8.4143104002216198012 y final -7.4563460989093783837 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4143104002216198012 8.4143104002216198012 y final -7.4563460989093783837 7.4563460989093783837 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4143104002216198012 8.4143104002216198012 y final -7.4563460989093783837 7.4563460989093783837 z final -6.0041520885470873736 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4143104002216198012 8.4143104002216198012 y final -7.4563460989093783837 7.4563460989093783837 z final -6.0041520885470873736 6.0041520885470873736 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4143104002216198012 8.4143104002216198012 y final -7.4563460989093783837 7.4563460989093783837 z final -6.0041520885470873736 6.0041520885470873736 xy final -0.00022944368217784098189 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4143104002216198012 8.4143104002216198012 y final -7.4563460989093783837 7.4563460989093783837 z final -6.0041520885470873736 6.0041520885470873736 xy final -0.00022944368217784098189 xz final -0.31792333023237157041 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4143104002216198012 8.4143104002216198012 y final -7.4563460989093783837 7.4563460989093783837 z final -6.0041520885470873736 6.0041520885470873736 xy final -0.00022944368217784098189 xz final -0.31792333023237157041 yz final -0.00013139290826577170726 remap Changing box ... triclinic box = (-8.4143104 -7.4544848 -6.0026533) to (8.4143104 7.4544848 6.0026533) with tilt (-0.00022938641 -0.31784397 -0.00013136011) triclinic box = (-8.4143104 -7.4563461 -6.0026533) to (8.4143104 7.4563461 6.0026533) with tilt (-0.00022938641 -0.31784397 -0.00013136011) triclinic box = (-8.4143104 -7.4563461 -6.0041521) to (8.4143104 7.4563461 6.0041521) with tilt (-0.00022938641 -0.31784397 -0.00013136011) triclinic box = (-8.4143104 -7.4563461 -6.0041521) to (8.4143104 7.4563461 6.0041521) with tilt (-0.00022944368 -0.31784397 -0.00013136011) triclinic box = (-8.4143104 -7.4563461 -6.0041521) to (8.4143104 7.4563461 6.0041521) with tilt (-0.00022944368 -0.31792333 -0.00013136011) triclinic box = (-8.4143104 -7.4563461 -6.0041521) to (8.4143104 7.4563461 6.0041521) with tilt (-0.00022944368 -0.31792333 -0.00013139291) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184489 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002063113 estimated relative force accuracy = 6.2130037e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.033136565 -3.8212929 -7907.249 -4635.0655 -6373.2735 10.117957 -2535.7828 7.2340313 -88.121109 -7803.848 -4574.454 -6289.932 9.985647 -2502.623 7.1394338 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4164108271812345663 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4164108271812345663 8.4164108271812345663 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4164108271812345663 8.4164108271812345663 y final -7.458207393492230608 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4164108271812345663 8.4164108271812345663 y final -7.458207393492230608 7.458207393492230608 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4164108271812345663 8.4164108271812345663 y final -7.458207393492230608 7.458207393492230608 z final -6.0056508783844675392 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4164108271812345663 8.4164108271812345663 y final -7.458207393492230608 7.458207393492230608 z final -6.0056508783844675392 6.0056508783844675392 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4164108271812345663 8.4164108271812345663 y final -7.458207393492230608 7.458207393492230608 z final -6.0056508783844675392 6.0056508783844675392 xy final -0.00022950095718587336336 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4164108271812345663 8.4164108271812345663 y final -7.458207393492230608 7.458207393492230608 z final -6.0056508783844675392 6.0056508783844675392 xy final -0.00022950095718587336336 xz final -0.31800269202224479281 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4164108271812345663 8.4164108271812345663 y final -7.458207393492230608 7.458207393492230608 z final -6.0056508783844675392 6.0056508783844675392 xy final -0.00022950095718587336336 xz final -0.31800269202224479281 yz final -0.0001314257072942953534 remap Changing box ... triclinic box = (-8.4164108 -7.4563461 -6.0041521) to (8.4164108 7.4563461 6.0041521) with tilt (-0.00022944368 -0.31792333 -0.00013139291) triclinic box = (-8.4164108 -7.4582074 -6.0041521) to (8.4164108 7.4582074 6.0041521) with tilt (-0.00022944368 -0.31792333 -0.00013139291) triclinic box = (-8.4164108 -7.4582074 -6.0056509) to (8.4164108 7.4582074 6.0056509) with tilt (-0.00022944368 -0.31792333 -0.00013139291) triclinic box = (-8.4164108 -7.4582074 -6.0056509) to (8.4164108 7.4582074 6.0056509) with tilt (-0.00022950096 -0.31792333 -0.00013139291) triclinic box = (-8.4164108 -7.4582074 -6.0056509) to (8.4164108 7.4582074 6.0056509) with tilt (-0.00022950096 -0.31800269 -0.00013139291) triclinic box = (-8.4164108 -7.4582074 -6.0056509) to (8.4164108 7.4582074 6.0056509) with tilt (-0.00022950096 -0.31800269 -0.00013142571) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2918326 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002064514 estimated relative force accuracy = 6.2172224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.038709636 -3.8212435 -8645.6276 -5373.7285 -7111.4742 10.12076 -2536.1281 7.2358611 -88.11997 -8532.571 -5303.4576 -7018.4794 9.9884135 -2502.9638 7.1412397 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4185112541408511078 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4185112541408511078 8.4185112541408511078 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4185112541408511078 8.4185112541408511078 y final -7.4600686880750846086 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4185112541408511078 8.4185112541408511078 y final -7.4600686880750846086 7.4600686880750846086 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4185112541408511078 8.4185112541408511078 y final -7.4600686880750846086 7.4600686880750846086 z final -6.007149668221848593 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4185112541408511078 8.4185112541408511078 y final -7.4600686880750846086 7.4600686880750846086 z final -6.007149668221848593 6.007149668221848593 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4185112541408511078 8.4185112541408511078 y final -7.4600686880750846086 7.4600686880750846086 z final -6.007149668221848593 6.007149668221848593 xy final -0.00022955823219390579905 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4185112541408511078 8.4185112541408511078 y final -7.4600686880750846086 7.4600686880750846086 z final -6.007149668221848593 6.007149668221848593 xy final -0.00022955823219390579905 xz final -0.31808205381211812623 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4185112541408511078 8.4185112541408511078 y final -7.4600686880750846086 7.4600686880750846086 z final -6.007149668221848593 6.007149668221848593 xy final -0.00022955823219390579905 xz final -0.31808205381211812623 yz final -0.00013145850632281899954 remap Changing box ... triclinic box = (-8.4185113 -7.4582074 -6.0056509) to (8.4185113 7.4582074 6.0056509) with tilt (-0.00022950096 -0.31800269 -0.00013142571) triclinic box = (-8.4185113 -7.4600687 -6.0056509) to (8.4185113 7.4600687 6.0056509) with tilt (-0.00022950096 -0.31800269 -0.00013142571) triclinic box = (-8.4185113 -7.4600687 -6.0071497) to (8.4185113 7.4600687 6.0071497) with tilt (-0.00022950096 -0.31800269 -0.00013142571) triclinic box = (-8.4185113 -7.4600687 -6.0071497) to (8.4185113 7.4600687 6.0071497) with tilt (-0.00022955823 -0.31800269 -0.00013142571) triclinic box = (-8.4185113 -7.4600687 -6.0071497) to (8.4185113 7.4600687 6.0071497) with tilt (-0.00022955823 -0.31808205 -0.00013142571) triclinic box = (-8.4185113 -7.4600687 -6.0071497) to (8.4185113 7.4600687 6.0071497) with tilt (-0.00022955823 -0.31808205 -0.00013145851) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182031 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020659157 estimated relative force accuracy = 6.2214437e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.044283065 -3.8211953 -9385.7758 -6112.2056 -7850.8483 10.124839 -2537.3386 7.2385418 -88.118857 -9263.0405 -6032.2779 -7748.1848 9.9924388 -2504.1585 7.1438853 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4206116811004694256 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4206116811004694256 8.4206116811004694256 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4206116811004694256 8.4206116811004694256 y final -7.4619299826579377211 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4206116811004694256 8.4206116811004694256 y final -7.4619299826579377211 7.4619299826579377211 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4206116811004694256 8.4206116811004694256 y final -7.4619299826579377211 7.4619299826579377211 z final -6.0086484580592296467 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4206116811004694256 8.4206116811004694256 y final -7.4619299826579377211 7.4619299826579377211 z final -6.0086484580592296467 6.0086484580592296467 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4206116811004694256 8.4206116811004694256 y final -7.4619299826579377211 7.4619299826579377211 z final -6.0086484580592296467 6.0086484580592296467 xy final -0.00022961550720193823474 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4206116811004694256 8.4206116811004694256 y final -7.4619299826579377211 7.4619299826579377211 z final -6.0086484580592296467 6.0086484580592296467 xy final -0.00022961550720193823474 xz final -0.31816141560199140415 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4206116811004694256 8.4206116811004694256 y final -7.4619299826579377211 7.4619299826579377211 z final -6.0086484580592296467 6.0086484580592296467 xy final -0.00022961550720193823474 xz final -0.31816141560199140415 yz final -0.00013149130535134267279 remap Changing box ... triclinic box = (-8.4206117 -7.4600687 -6.0071497) to (8.4206117 7.4600687 6.0071497) with tilt (-0.00022955823 -0.31808205 -0.00013145851) triclinic box = (-8.4206117 -7.46193 -6.0071497) to (8.4206117 7.46193 6.0071497) with tilt (-0.00022955823 -0.31808205 -0.00013145851) triclinic box = (-8.4206117 -7.46193 -6.0086485) to (8.4206117 7.46193 6.0086485) with tilt (-0.00022955823 -0.31808205 -0.00013145851) triclinic box = (-8.4206117 -7.46193 -6.0086485) to (8.4206117 7.46193 6.0086485) with tilt (-0.00022961551 -0.31808205 -0.00013145851) triclinic box = (-8.4206117 -7.46193 -6.0086485) to (8.4206117 7.46193 6.0086485) with tilt (-0.00022961551 -0.31816142 -0.00013145851) triclinic box = (-8.4206117 -7.46193 -6.0086485) to (8.4206117 7.46193 6.0086485) with tilt (-0.00022961551 -0.31816142 -0.00013149131) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180802 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020673182 estimated relative force accuracy = 6.2256675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.04985859 -3.8211407 -10124.783 -6849.8701 -8589.2767 10.12529 -2538.2865 7.2387313 -88.117598 -9992.3836 -6760.2962 -8476.957 9.9928847 -2505.0941 7.1440724 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4227121080600841907 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4227121080600841907 8.4227121080600841907 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4227121080600841907 8.4227121080600841907 y final -7.4637912772407899453 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4227121080600841907 8.4227121080600841907 y final -7.4637912772407899453 7.4637912772407899453 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4227121080600841907 8.4227121080600841907 y final -7.4637912772407899453 7.4637912772407899453 z final -6.0101472478966098123 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4227121080600841907 8.4227121080600841907 y final -7.4637912772407899453 7.4637912772407899453 z final -6.0101472478966098123 6.0101472478966098123 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4227121080600841907 8.4227121080600841907 y final -7.4637912772407899453 7.4637912772407899453 z final -6.0101472478966098123 6.0101472478966098123 xy final -0.00022967278220997061622 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4227121080600841907 8.4227121080600841907 y final -7.4637912772407899453 7.4637912772407899453 z final -6.0101472478966098123 6.0101472478966098123 xy final -0.00022967278220997061622 xz final -0.31824077739186468206 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4227121080600841907 8.4227121080600841907 y final -7.4637912772407899453 7.4637912772407899453 z final -6.0101472478966098123 6.0101472478966098123 xy final -0.00022967278220997061622 xz final -0.31824077739186468206 yz final -0.00013152410437986631893 remap Changing box ... triclinic box = (-8.4227121 -7.46193 -6.0086485) to (8.4227121 7.46193 6.0086485) with tilt (-0.00022961551 -0.31816142 -0.00013149131) triclinic box = (-8.4227121 -7.4637913 -6.0086485) to (8.4227121 7.4637913 6.0086485) with tilt (-0.00022961551 -0.31816142 -0.00013149131) triclinic box = (-8.4227121 -7.4637913 -6.0101472) to (8.4227121 7.4637913 6.0101472) with tilt (-0.00022961551 -0.31816142 -0.00013149131) triclinic box = (-8.4227121 -7.4637913 -6.0101472) to (8.4227121 7.4637913 6.0101472) with tilt (-0.00022967278 -0.31816142 -0.00013149131) triclinic box = (-8.4227121 -7.4637913 -6.0101472) to (8.4227121 7.4637913 6.0101472) with tilt (-0.00022967278 -0.31824078 -0.00013149131) triclinic box = (-8.4227121 -7.4637913 -6.0101472) to (8.4227121 7.4637913 6.0101472) with tilt (-0.00022967278 -0.31824078 -0.0001315241) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179574 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020687216 estimated relative force accuracy = 6.2298937e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.055432514 -3.8210827 -10863.493 -7586.823 -9327.2187 10.131464 -2539.5228 7.2436747 -88.11626 -10721.434 -7487.6122 -9205.2492 9.9989773 -2506.3141 7.1489511 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89640 ave 89640 max 89640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89640 Ave neighs/atom = 415 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4248125350197007322 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4248125350197007322 8.4248125350197007322 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4248125350197007322 8.4248125350197007322 y final -7.4656525718236439459 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4248125350197007322 8.4248125350197007322 y final -7.4656525718236439459 7.4656525718236439459 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4248125350197007322 8.4248125350197007322 y final -7.4656525718236439459 7.4656525718236439459 z final -6.0116460377339908661 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4248125350197007322 8.4248125350197007322 y final -7.4656525718236439459 7.4656525718236439459 z final -6.0116460377339908661 6.0116460377339908661 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4248125350197007322 8.4248125350197007322 y final -7.4656525718236439459 7.4656525718236439459 z final -6.0116460377339908661 6.0116460377339908661 xy final -0.0002297300572180030248 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4248125350197007322 8.4248125350197007322 y final -7.4656525718236439459 7.4656525718236439459 z final -6.0116460377339908661 6.0116460377339908661 xy final -0.0002297300572180030248 xz final -0.31832013918173795997 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4248125350197007322 8.4248125350197007322 y final -7.4656525718236439459 7.4656525718236439459 z final -6.0116460377339908661 6.0116460377339908661 xy final -0.0002297300572180030248 xz final -0.31832013918173795997 yz final -0.00013155690340838999217 remap Changing box ... triclinic box = (-8.4248125 -7.4637913 -6.0101472) to (8.4248125 7.4637913 6.0101472) with tilt (-0.00022967278 -0.31824078 -0.0001315241) triclinic box = (-8.4248125 -7.4656526 -6.0101472) to (8.4248125 7.4656526 6.0101472) with tilt (-0.00022967278 -0.31824078 -0.0001315241) triclinic box = (-8.4248125 -7.4656526 -6.011646) to (8.4248125 7.4656526 6.011646) with tilt (-0.00022967278 -0.31824078 -0.0001315241) triclinic box = (-8.4248125 -7.4656526 -6.011646) to (8.4248125 7.4656526 6.011646) with tilt (-0.00022973006 -0.31824078 -0.0001315241) triclinic box = (-8.4248125 -7.4656526 -6.011646) to (8.4248125 7.4656526 6.011646) with tilt (-0.00022973006 -0.31832014 -0.0001315241) triclinic box = (-8.4248125 -7.4656526 -6.011646) to (8.4248125 7.4656526 6.011646) with tilt (-0.00022973006 -0.31832014 -0.0001315569) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178345 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020701258 estimated relative force accuracy = 6.2341224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.061006794 -3.8210198 -11601.457 -8323.1589 -10064.394 10.132464 -2540.7796 7.2442267 -88.114811 -11449.748 -8214.3192 -9932.7844 9.9999644 -2507.5545 7.1494959 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89640 ave 89640 max 89640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89640 Ave neighs/atom = 415 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4269129619793154973 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4269129619793154973 8.4269129619793154973 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4269129619793154973 8.4269129619793154973 y final -7.467513866406495282 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4269129619793154973 8.4269129619793154973 y final -7.467513866406495282 7.467513866406495282 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4269129619793154973 8.4269129619793154973 y final -7.467513866406495282 7.467513866406495282 z final -6.0131448275713701435 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4269129619793154973 8.4269129619793154973 y final -7.467513866406495282 7.467513866406495282 z final -6.0131448275713701435 6.0131448275713701435 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4269129619793154973 8.4269129619793154973 y final -7.467513866406495282 7.467513866406495282 z final -6.0131448275713701435 6.0131448275713701435 xy final -0.00022978733222603540628 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4269129619793154973 8.4269129619793154973 y final -7.467513866406495282 7.467513866406495282 z final -6.0131448275713701435 6.0131448275713701435 xy final -0.00022978733222603540628 xz final -0.31839950097161118236 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4269129619793154973 8.4269129619793154973 y final -7.467513866406495282 7.467513866406495282 z final -6.0131448275713701435 6.0131448275713701435 xy final -0.00022978733222603540628 xz final -0.31839950097161118236 yz final -0.00013158970243691361121 remap Changing box ... triclinic box = (-8.426913 -7.4656526 -6.011646) to (8.426913 7.4656526 6.011646) with tilt (-0.00022973006 -0.31832014 -0.0001315569) triclinic box = (-8.426913 -7.4675139 -6.011646) to (8.426913 7.4675139 6.011646) with tilt (-0.00022973006 -0.31832014 -0.0001315569) triclinic box = (-8.426913 -7.4675139 -6.0131448) to (8.426913 7.4675139 6.0131448) with tilt (-0.00022973006 -0.31832014 -0.0001315569) triclinic box = (-8.426913 -7.4675139 -6.0131448) to (8.426913 7.4675139 6.0131448) with tilt (-0.00022978733 -0.31832014 -0.0001315569) triclinic box = (-8.426913 -7.4675139 -6.0131448) to (8.426913 7.4675139 6.0131448) with tilt (-0.00022978733 -0.3183995 -0.0001315569) triclinic box = (-8.426913 -7.4675139 -6.0131448) to (8.426913 7.4675139 6.0131448) with tilt (-0.00022978733 -0.3183995 -0.0001315897) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29177117 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020715309 estimated relative force accuracy = 6.2383537e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.066582041 -3.8209517 -12338.65 -9058.6982 -10800.866 10.137622 -2541.9561 7.2478379 -88.113239 -12177.301 -8940.2401 -10659.626 10.005055 -2508.7156 7.1530599 Loop time of 5.81e-07 on 1 procs for 0 steps with 216 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89586 ave 89586 max 89586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89586 Ave neighs/atom = 414.75 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4290133889389320387 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4290133889389320387 8.4290133889389320387 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4290133889389320387 8.4290133889389320387 y final -7.4693751609893492827 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4290133889389320387 8.4290133889389320387 y final -7.4693751609893492827 7.4693751609893492827 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4290133889389320387 8.4290133889389320387 y final -7.4693751609893492827 7.4693751609893492827 z final -6.0146436174087520854 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4290133889389320387 8.4290133889389320387 y final -7.4693751609893492827 7.4693751609893492827 z final -6.0146436174087520854 6.0146436174087520854 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4290133889389320387 8.4290133889389320387 y final -7.4693751609893492827 7.4693751609893492827 z final -6.0146436174087520854 6.0146436174087520854 xy final -0.00022984460723406784197 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4290133889389320387 8.4290133889389320387 y final -7.4693751609893492827 7.4693751609893492827 z final -6.0146436174087520854 6.0146436174087520854 xy final -0.00022984460723406784197 xz final -0.31847886276148451579 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4290133889389320387 8.4290133889389320387 y final -7.4693751609893492827 7.4693751609893492827 z final -6.0146436174087520854 6.0146436174087520854 xy final -0.00022984460723406784197 xz final -0.31847886276148451579 yz final -0.00013162250146543728446 remap Changing box ... triclinic box = (-8.4290134 -7.4675139 -6.0131448) to (8.4290134 7.4675139 6.0131448) with tilt (-0.00022978733 -0.3183995 -0.0001315897) triclinic box = (-8.4290134 -7.4693752 -6.0131448) to (8.4290134 7.4693752 6.0131448) with tilt (-0.00022978733 -0.3183995 -0.0001315897) triclinic box = (-8.4290134 -7.4693752 -6.0146436) to (8.4290134 7.4693752 6.0146436) with tilt (-0.00022978733 -0.3183995 -0.0001315897) triclinic box = (-8.4290134 -7.4693752 -6.0146436) to (8.4290134 7.4693752 6.0146436) with tilt (-0.00022984461 -0.3183995 -0.0001315897) triclinic box = (-8.4290134 -7.4693752 -6.0146436) to (8.4290134 7.4693752 6.0146436) with tilt (-0.00022984461 -0.31847886 -0.0001315897) triclinic box = (-8.4290134 -7.4693752 -6.0146436) to (8.4290134 7.4693752 6.0146436) with tilt (-0.00022984461 -0.31847886 -0.0001316225) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175888 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020729367 estimated relative force accuracy = 6.2425874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.072157114 -3.8208793 -13075.196 -9793.5359 -11536.643 10.140624 -2543.2093 7.2501796 -88.11157 -12904.215 -9665.4684 -11385.781 10.008018 -2509.9524 7.1553709 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89424 ave 89424 max 89424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89424 Ave neighs/atom = 414 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4311138158985485802 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4311138158985485802 8.4311138158985485802 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4311138158985485802 8.4311138158985485802 y final -7.4712364555722032833 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4311138158985485802 8.4311138158985485802 y final -7.4712364555722032833 7.4712364555722032833 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4311138158985485802 8.4311138158985485802 y final -7.4712364555722032833 7.4712364555722032833 z final -6.0161424072461331392 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4311138158985485802 8.4311138158985485802 y final -7.4712364555722032833 7.4712364555722032833 z final -6.0161424072461331392 6.0161424072461331392 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4311138158985485802 8.4311138158985485802 y final -7.4712364555722032833 7.4712364555722032833 z final -6.0161424072461331392 6.0161424072461331392 xy final -0.00022990188224210027766 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4311138158985485802 8.4311138158985485802 y final -7.4712364555722032833 7.4712364555722032833 z final -6.0161424072461331392 6.0161424072461331392 xy final -0.00022990188224210027766 xz final -0.31855822455135784921 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4311138158985485802 8.4311138158985485802 y final -7.4712364555722032833 7.4712364555722032833 z final -6.0161424072461331392 6.0161424072461331392 xy final -0.00022990188224210027766 xz final -0.31855822455135784921 yz final -0.0001316553004939609577 remap Changing box ... triclinic box = (-8.4311138 -7.4693752 -6.0146436) to (8.4311138 7.4693752 6.0146436) with tilt (-0.00022984461 -0.31847886 -0.0001316225) triclinic box = (-8.4311138 -7.4712365 -6.0146436) to (8.4311138 7.4712365 6.0146436) with tilt (-0.00022984461 -0.31847886 -0.0001316225) triclinic box = (-8.4311138 -7.4712365 -6.0161424) to (8.4311138 7.4712365 6.0161424) with tilt (-0.00022984461 -0.31847886 -0.0001316225) triclinic box = (-8.4311138 -7.4712365 -6.0161424) to (8.4311138 7.4712365 6.0161424) with tilt (-0.00022990188 -0.31847886 -0.0001316225) triclinic box = (-8.4311138 -7.4712365 -6.0161424) to (8.4311138 7.4712365 6.0161424) with tilt (-0.00022990188 -0.31855822 -0.0001316225) triclinic box = (-8.4311138 -7.4712365 -6.0161424) to (8.4311138 7.4712365 6.0161424) with tilt (-0.00022990188 -0.31855822 -0.0001316553) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917466 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020743434 estimated relative force accuracy = 6.2468236e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.077732772 -3.8208018 -13811.05 -10527.703 -12271.691 10.141109 -2544.4574 7.2519003 -88.109784 -13630.447 -10390.035 -12111.217 10.008497 -2511.1842 7.1570691 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89316 ave 89316 max 89316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89316 Ave neighs/atom = 413.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4332142428581633453 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4332142428581633453 8.4332142428581633453 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4332142428581633453 8.4332142428581633453 y final -7.4730977501550555075 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4332142428581633453 8.4332142428581633453 y final -7.4730977501550555075 7.4730977501550555075 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4332142428581633453 8.4332142428581633453 y final -7.4730977501550555075 7.4730977501550555075 z final -6.0176411970835124166 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4332142428581633453 8.4332142428581633453 y final -7.4730977501550555075 7.4730977501550555075 z final -6.0176411970835124166 6.0176411970835124166 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4332142428581633453 8.4332142428581633453 y final -7.4730977501550555075 7.4730977501550555075 z final -6.0176411970835124166 6.0176411970835124166 xy final -0.00022995915725013265913 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4332142428581633453 8.4332142428581633453 y final -7.4730977501550555075 7.4730977501550555075 z final -6.0176411970835124166 6.0176411970835124166 xy final -0.00022995915725013265913 xz final -0.31863758634123107161 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4332142428581633453 8.4332142428581633453 y final -7.4730977501550555075 7.4730977501550555075 z final -6.0176411970835124166 6.0176411970835124166 xy final -0.00022995915725013265913 xz final -0.31863758634123107161 yz final -0.00013168809952248460384 remap Changing box ... triclinic box = (-8.4332142 -7.4712365 -6.0161424) to (8.4332142 7.4712365 6.0161424) with tilt (-0.00022990188 -0.31855822 -0.0001316553) triclinic box = (-8.4332142 -7.4730978 -6.0161424) to (8.4332142 7.4730978 6.0161424) with tilt (-0.00022990188 -0.31855822 -0.0001316553) triclinic box = (-8.4332142 -7.4730978 -6.0176412) to (8.4332142 7.4730978 6.0176412) with tilt (-0.00022990188 -0.31855822 -0.0001316553) triclinic box = (-8.4332142 -7.4730978 -6.0176412) to (8.4332142 7.4730978 6.0176412) with tilt (-0.00022995916 -0.31855822 -0.0001316553) triclinic box = (-8.4332142 -7.4730978 -6.0176412) to (8.4332142 7.4730978 6.0176412) with tilt (-0.00022995916 -0.31863759 -0.0001316553) triclinic box = (-8.4332142 -7.4730978 -6.0176412) to (8.4332142 7.4730978 6.0176412) with tilt (-0.00022995916 -0.31863759 -0.0001316881) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173432 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020757509 estimated relative force accuracy = 6.2510623e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.083308684 -3.8207192 -14546.097 -11261.091 -13005.992 10.146549 -2545.688 7.2536773 -88.107878 -14355.882 -11113.833 -12835.916 10.013865 -2512.3987 7.1588229 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89280 ave 89280 max 89280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89280 Ave neighs/atom = 413.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4353146698177798868 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4353146698177798868 8.4353146698177798868 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4353146698177798868 8.4353146698177798868 y final -7.47495904473790862 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4353146698177798868 8.4353146698177798868 y final -7.47495904473790862 7.47495904473790862 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4353146698177798868 8.4353146698177798868 y final -7.47495904473790862 7.47495904473790862 z final -6.0191399869208943585 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4353146698177798868 8.4353146698177798868 y final -7.47495904473790862 7.47495904473790862 z final -6.0191399869208943585 6.0191399869208943585 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4353146698177798868 8.4353146698177798868 y final -7.47495904473790862 7.47495904473790862 z final -6.0191399869208943585 6.0191399869208943585 xy final -0.00023001643225816509482 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4353146698177798868 8.4353146698177798868 y final -7.47495904473790862 7.47495904473790862 z final -6.0191399869208943585 6.0191399869208943585 xy final -0.00023001643225816509482 xz final -0.31871694813110434952 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4353146698177798868 8.4353146698177798868 y final -7.47495904473790862 7.47495904473790862 z final -6.0191399869208943585 6.0191399869208943585 xy final -0.00023001643225816509482 xz final -0.31871694813110434952 yz final -0.00013172089855100827709 remap Changing box ... triclinic box = (-8.4353147 -7.4730978 -6.0176412) to (8.4353147 7.4730978 6.0176412) with tilt (-0.00022995916 -0.31863759 -0.0001316881) triclinic box = (-8.4353147 -7.474959 -6.0176412) to (8.4353147 7.474959 6.0176412) with tilt (-0.00022995916 -0.31863759 -0.0001316881) triclinic box = (-8.4353147 -7.474959 -6.01914) to (8.4353147 7.474959 6.01914) with tilt (-0.00022995916 -0.31863759 -0.0001316881) triclinic box = (-8.4353147 -7.474959 -6.01914) to (8.4353147 7.474959 6.01914) with tilt (-0.00023001643 -0.31863759 -0.0001316881) triclinic box = (-8.4353147 -7.474959 -6.01914) to (8.4353147 7.474959 6.01914) with tilt (-0.00023001643 -0.31871695 -0.0001316881) triclinic box = (-8.4353147 -7.474959 -6.01914) to (8.4353147 7.474959 6.01914) with tilt (-0.00023001643 -0.31871695 -0.0001317209) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29172204 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020771593 estimated relative force accuracy = 6.2553034e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.088883309 -3.8206291 -15279.953 -11992.293 -13739.263 10.149652 -2546.6469 7.2559404 -88.105802 -15080.141 -11835.473 -13559.598 10.016928 -2513.3451 7.1610564 Loop time of 3.4e-07 on 1 procs for 0 steps with 216 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89208 ave 89208 max 89208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89208 Ave neighs/atom = 413 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4374150967773964283 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4374150967773964283 8.4374150967773964283 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4374150967773964283 8.4374150967773964283 y final -7.4768203393207626206 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4374150967773964283 8.4374150967773964283 y final -7.4768203393207626206 7.4768203393207626206 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4374150967773964283 8.4374150967773964283 y final -7.4768203393207626206 7.4768203393207626206 z final -6.0206387767582754122 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4374150967773964283 8.4374150967773964283 y final -7.4768203393207626206 7.4768203393207626206 z final -6.0206387767582754122 6.0206387767582754122 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4374150967773964283 8.4374150967773964283 y final -7.4768203393207626206 7.4768203393207626206 z final -6.0206387767582754122 6.0206387767582754122 xy final -0.00023007370726619753051 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4374150967773964283 8.4374150967773964283 y final -7.4768203393207626206 7.4768203393207626206 z final -6.0206387767582754122 6.0206387767582754122 xy final -0.00023007370726619753051 xz final -0.31879630992097768294 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4374150967773964283 8.4374150967773964283 y final -7.4768203393207626206 7.4768203393207626206 z final -6.0206387767582754122 6.0206387767582754122 xy final -0.00023007370726619753051 xz final -0.31879630992097768294 yz final -0.00013175369757953195034 remap Changing box ... triclinic box = (-8.4374151 -7.474959 -6.01914) to (8.4374151 7.474959 6.01914) with tilt (-0.00023001643 -0.31871695 -0.0001317209) triclinic box = (-8.4374151 -7.4768203 -6.01914) to (8.4374151 7.4768203 6.01914) with tilt (-0.00023001643 -0.31871695 -0.0001317209) triclinic box = (-8.4374151 -7.4768203 -6.0206388) to (8.4374151 7.4768203 6.0206388) with tilt (-0.00023001643 -0.31871695 -0.0001317209) triclinic box = (-8.4374151 -7.4768203 -6.0206388) to (8.4374151 7.4768203 6.0206388) with tilt (-0.00023007371 -0.31871695 -0.0001317209) triclinic box = (-8.4374151 -7.4768203 -6.0206388) to (8.4374151 7.4768203 6.0206388) with tilt (-0.00023007371 -0.31879631 -0.0001317209) triclinic box = (-8.4374151 -7.4768203 -6.0206388) to (8.4374151 7.4768203 6.0206388) with tilt (-0.00023007371 -0.31879631 -0.0001317537) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170975 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020785684 estimated relative force accuracy = 6.2595471e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.094460164 -3.8205376 -16013.688 -12724.313 -14472.198 10.153002 -2547.9222 7.2575455 -88.103691 -15804.281 -12557.921 -14282.949 10.020234 -2514.6037 7.1626405 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5365 ave 5365 max 5365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89208 ave 89208 max 89208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89208 Ave neighs/atom = 413 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4395155237370111934 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4395155237370111934 8.4395155237370111934 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4395155237370111934 8.4395155237370111934 y final -7.4786816339036148449 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4395155237370111934 8.4395155237370111934 y final -7.4786816339036148449 7.4786816339036148449 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4395155237370111934 8.4395155237370111934 y final -7.4786816339036148449 7.4786816339036148449 z final -6.0221375665956546896 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4395155237370111934 8.4395155237370111934 y final -7.4786816339036148449 7.4786816339036148449 z final -6.0221375665956546896 6.0221375665956546896 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4395155237370111934 8.4395155237370111934 y final -7.4786816339036148449 7.4786816339036148449 z final -6.0221375665956546896 6.0221375665956546896 xy final -0.00023013098227422991199 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4395155237370111934 8.4395155237370111934 y final -7.4786816339036148449 7.4786816339036148449 z final -6.0221375665956546896 6.0221375665956546896 xy final -0.00023013098227422991199 xz final -0.31887567171085090534 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4395155237370111934 8.4395155237370111934 y final -7.4786816339036148449 7.4786816339036148449 z final -6.0221375665956546896 6.0221375665956546896 xy final -0.00023013098227422991199 xz final -0.31887567171085090534 yz final -0.00013178649660805556937 remap Changing box ... triclinic box = (-8.4395155 -7.4768203 -6.0206388) to (8.4395155 7.4768203 6.0206388) with tilt (-0.00023007371 -0.31879631 -0.0001317537) triclinic box = (-8.4395155 -7.4786816 -6.0206388) to (8.4395155 7.4786816 6.0206388) with tilt (-0.00023007371 -0.31879631 -0.0001317537) triclinic box = (-8.4395155 -7.4786816 -6.0221376) to (8.4395155 7.4786816 6.0221376) with tilt (-0.00023007371 -0.31879631 -0.0001317537) triclinic box = (-8.4395155 -7.4786816 -6.0221376) to (8.4395155 7.4786816 6.0221376) with tilt (-0.00023013098 -0.31879631 -0.0001317537) triclinic box = (-8.4395155 -7.4786816 -6.0221376) to (8.4395155 7.4786816 6.0221376) with tilt (-0.00023013098 -0.31887567 -0.0001317537) triclinic box = (-8.4395155 -7.4786816 -6.0221376) to (8.4395155 7.4786816 6.0221376) with tilt (-0.00023013098 -0.31887567 -0.0001317865) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169747 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020799784 estimated relative force accuracy = 6.2637933e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.10003937 -3.8204373 -16745.893 -13455.194 -15203.047 10.155064 -2550.0808 7.2611718 -88.101377 -16526.911 -13279.244 -15004.241 10.022269 -2516.734 7.1662194 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5365 ave 5365 max 5365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89064 ave 89064 max 89064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89064 Ave neighs/atom = 412.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4416159506966277348 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4416159506966277348 8.4416159506966277348 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4416159506966277348 8.4416159506966277348 y final -7.4805429284864679573 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4416159506966277348 8.4416159506966277348 y final -7.4805429284864679573 7.4805429284864679573 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4416159506966277348 8.4416159506966277348 y final -7.4805429284864679573 7.4805429284864679573 z final -6.0236363564330366316 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4416159506966277348 8.4416159506966277348 y final -7.4805429284864679573 7.4805429284864679573 z final -6.0236363564330366316 6.0236363564330366316 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4416159506966277348 8.4416159506966277348 y final -7.4805429284864679573 7.4805429284864679573 z final -6.0236363564330366316 6.0236363564330366316 xy final -0.00023018825728226232057 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4416159506966277348 8.4416159506966277348 y final -7.4805429284864679573 7.4805429284864679573 z final -6.0236363564330366316 6.0236363564330366316 xy final -0.00023018825728226232057 xz final -0.31895503350072423876 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4416159506966277348 8.4416159506966277348 y final -7.4805429284864679573 7.4805429284864679573 z final -6.0236363564330366316 6.0236363564330366316 xy final -0.00023018825728226232057 xz final -0.31895503350072423876 yz final -0.00013181929563657924262 remap Changing box ... triclinic box = (-8.441616 -7.4786816 -6.0221376) to (8.441616 7.4786816 6.0221376) with tilt (-0.00023013098 -0.31887567 -0.0001317865) triclinic box = (-8.441616 -7.4805429 -6.0221376) to (8.441616 7.4805429 6.0221376) with tilt (-0.00023013098 -0.31887567 -0.0001317865) triclinic box = (-8.441616 -7.4805429 -6.0236364) to (8.441616 7.4805429 6.0236364) with tilt (-0.00023013098 -0.31887567 -0.0001317865) triclinic box = (-8.441616 -7.4805429 -6.0236364) to (8.441616 7.4805429 6.0236364) with tilt (-0.00023018826 -0.31887567 -0.0001317865) triclinic box = (-8.441616 -7.4805429 -6.0236364) to (8.441616 7.4805429 6.0236364) with tilt (-0.00023018826 -0.31895503 -0.0001317865) triclinic box = (-8.441616 -7.4805429 -6.0236364) to (8.441616 7.4805429 6.0236364) with tilt (-0.00023018826 -0.31895503 -0.0001318193) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29168519 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020813893 estimated relative force accuracy = 6.2680419e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.10561649 -3.8203358 -17478.161 -14185.781 -15934.545 10.157682 -2551.2867 7.261491 -88.099037 -17249.603 -14000.277 -15726.173 10.024852 -2517.9242 7.1665344 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88974 ave 88974 max 88974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88974 Ave neighs/atom = 411.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4437163776562424999 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4437163776562424999 8.4437163776562424999 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4437163776562424999 8.4437163776562424999 y final -7.4824042230693201816 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4437163776562424999 8.4437163776562424999 y final -7.4824042230693201816 7.4824042230693201816 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4437163776562424999 8.4437163776562424999 y final -7.4824042230693201816 7.4824042230693201816 z final -6.025135146270415909 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4437163776562424999 8.4437163776562424999 y final -7.4824042230693201816 7.4824042230693201816 z final -6.025135146270415909 6.025135146270415909 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4437163776562424999 8.4437163776562424999 y final -7.4824042230693201816 7.4824042230693201816 z final -6.025135146270415909 6.025135146270415909 xy final -0.00023024553229029470205 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4437163776562424999 8.4437163776562424999 y final -7.4824042230693201816 7.4824042230693201816 z final -6.025135146270415909 6.025135146270415909 xy final -0.00023024553229029470205 xz final -0.31903439529059746116 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4437163776562424999 8.4437163776562424999 y final -7.4824042230693201816 7.4824042230693201816 z final -6.025135146270415909 6.025135146270415909 xy final -0.00023024553229029470205 xz final -0.31903439529059746116 yz final -0.00013185209466510288876 remap Changing box ... triclinic box = (-8.4437164 -7.4805429 -6.0236364) to (8.4437164 7.4805429 6.0236364) with tilt (-0.00023018826 -0.31895503 -0.0001318193) triclinic box = (-8.4437164 -7.4824042 -6.0236364) to (8.4437164 7.4824042 6.0236364) with tilt (-0.00023018826 -0.31895503 -0.0001318193) triclinic box = (-8.4437164 -7.4824042 -6.0251351) to (8.4437164 7.4824042 6.0251351) with tilt (-0.00023018826 -0.31895503 -0.0001318193) triclinic box = (-8.4437164 -7.4824042 -6.0251351) to (8.4437164 7.4824042 6.0251351) with tilt (-0.00023024553 -0.31895503 -0.0001318193) triclinic box = (-8.4437164 -7.4824042 -6.0251351) to (8.4437164 7.4824042 6.0251351) with tilt (-0.00023024553 -0.3190344 -0.0001318193) triclinic box = (-8.4437164 -7.4824042 -6.0251351) to (8.4437164 7.4824042 6.0251351) with tilt (-0.00023024553 -0.3190344 -0.00013185209) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29167292 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020828009 estimated relative force accuracy = 6.2722931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0.11119405 -3.8202289 -18209.648 -14915.61 -16665.267 10.161114 -2552.5401 7.2644981 -88.096573 -17971.525 -14720.562 -16447.34 10.02824 -2519.1612 7.1695022 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5213 ave 5213 max 5213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88920 ave 88920 max 88920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88920 Ave neighs/atom = 411.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 361.68602323166049928 found at scale 0.99950000000000005507 at step number -2 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 8.3975069845446927985 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 8.3975069845446927985 y final -7.4414557422465543723 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 8.3975069845446927985 y final -7.4414557422465543723 7.4414557422465543723 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 8.3975069845446927985 y final -7.4414557422465543723 7.4414557422465543723 z final -5.9921617698480416081 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 8.3975069845446927985 y final -7.4414557422465543723 7.4414557422465543723 z final -5.9921617698480416081 5.9921617698480416081 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 8.3975069845446927985 y final -7.4414557422465543723 7.4414557422465543723 z final -5.9921617698480416081 5.9921617698480416081 xy final -0.00022898548211358168611 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 8.3975069845446927985 y final -7.4414557422465543723 7.4414557422465543723 z final -5.9921617698480416081 5.9921617698480416081 xy final -0.00022898548211358168611 xz final -0.31728843591338529162 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3975069845446927985 8.3975069845446927985 y final -7.4414557422465543723 7.4414557422465543723 z final -5.9921617698480416081 5.9921617698480416081 xy final -0.00022898548211358168611 xz final -0.31728843591338529162 yz final -0.00013113051603758242971 remap Changing box ... triclinic box = (-8.397507 -7.4824042 -6.0251351) to (8.397507 7.4824042 6.0251351) with tilt (-0.00023024553 -0.3190344 -0.00013185209) triclinic box = (-8.397507 -7.4414557 -6.0251351) to (8.397507 7.4414557 6.0251351) with tilt (-0.00023024553 -0.3190344 -0.00013185209) triclinic box = (-8.397507 -7.4414557 -5.9921618) to (8.397507 7.4414557 5.9921618) with tilt (-0.00023024553 -0.3190344 -0.00013185209) triclinic box = (-8.397507 -7.4414557 -5.9921618) to (8.397507 7.4414557 5.9921618) with tilt (-0.00022898548 -0.3190344 -0.00013185209) triclinic box = (-8.397507 -7.4414557 -5.9921618) to (8.397507 7.4414557 5.9921618) with tilt (-0.00022898548 -0.31728844 -0.00013185209) triclinic box = (-8.397507 -7.4414557 -5.9921618) to (8.397507 7.4414557 5.9921618) with tilt (-0.00022898548 -0.31728844 -0.00013113052) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194322 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020519356 estimated relative force accuracy = 6.179343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1418 0 -3.8215016 -1965.6241 1303.0719 -436.88292 10.093596 -2527.2666 7.2161966 -88.125921 -1939.9201 1286.032 -431.16992 9.9616043 -2494.2183 7.1218324 1441 0 -3.821551 2.474426 5.3195593 3.7970029 0.088847499 -2.0432303 -0.02763036 -88.12706 2.4420685 5.2499968 3.7473505 0.087685663 -2.0165116 -0.027269045 Loop time of 0.150795 on 1 procs for 23 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1259212038479 -88.1270599725074 -88.1270599725074 Force two-norm initial, final = 184.32168 0.005864466 Force max component initial, final = 152.58391 0.0043154752 Final line search alpha, max atom move = 0.010578249 4.5650171e-05 Iterations, force evaluations = 23 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052975 | 0.052975 | 0.052975 | 0.0 | 35.13 Bond | 0.012456 | 0.012456 | 0.012456 | 0.0 | 8.26 Kspace | 0.030804 | 0.030804 | 0.030804 | 0.0 | 20.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005534 | 0.0005534 | 0.0005534 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4569e-05 | 2.4569e-05 | 2.4569e-05 | 0.0 | 0.02 Other | | 0.05398 | | | 35.80 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90216 Ave neighs/atom = 417.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196744 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002047983 estimated relative force accuracy = 6.1674401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1441 0.057008416 -3.821551 0.058250465 0.029869726 0.059302964 0.088797897 -0.0024106803 -0.02764086 -88.12706 0.057488739 0.029479127 0.058527475 0.087636711 -0.0023791564 -0.027279408 1641 0.00077166148 -3.8216184 -3286.107 -11.841684 -1630.5748 3.9840266 -2654.5421 2.8030132 -88.128615 -3243.1354 -11.686833 -1609.2522 3.9319285 -2619.8293 2.7663589 Loop time of 0.68826 on 1 procs for 200 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.1270599246066 -88.1286464753103 -88.1286148808235 Force two-norm initial, final = 16.998477 0.22438796 Force max component initial, final = 1.3146453 0.017794937 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37863 | 0.37863 | 0.37863 | 0.0 | 55.01 Bond | 0.08742 | 0.08742 | 0.08742 | 0.0 | 12.70 Kspace | 0.21701 | 0.21701 | 0.21701 | 0.0 | 31.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040004 | 0.0040004 | 0.0040004 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001201 | | | 0.17 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90144 ave 90144 max 90144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90144 Ave neighs/atom = 417.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 7 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.3888773646016510099 variable xhi_orig string $(xhi) variable xhi_orig string 8.3888773646016510099 variable ylo_orig string $(ylo) variable ylo_orig string -7.4474376525827796769 variable yhi_orig string $(yhi) variable yhi_orig string 7.4474376525827796769 variable zlo_orig string $(zlo) variable zlo_orig string -5.9913325604482210451 variable zhi_orig string $(zhi) variable zhi_orig string 5.9913325604482210451 variable xy_orig string $(xy) variable xy_orig string -9.0616762356749100426e-05 variable xz_orig string $(xz) variable xz_orig string -0.35178815636035254411 variable yz_orig string $(yz) variable yz_orig string -5.0711574796054878847e-05 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3469329777786427371 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3469329777786427371 8.3469329777786427371 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3469329777786427371 8.3469329777786427371 y final -7.4102004643198657874 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3469329777786427371 8.3469329777786427371 y final -7.4102004643198657874 7.4102004643198657874 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3469329777786427371 8.3469329777786427371 y final -7.4102004643198657874 7.4102004643198657874 z final -5.961375897645980082 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3469329777786427371 8.3469329777786427371 y final -7.4102004643198657874 7.4102004643198657874 z final -5.961375897645980082 5.961375897645980082 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3469329777786427371 8.3469329777786427371 y final -7.4102004643198657874 7.4102004643198657874 z final -5.961375897645980082 5.961375897645980082 xy final -9.016367854496535716e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3469329777786427371 8.3469329777786427371 y final -7.4102004643198657874 7.4102004643198657874 z final -5.961375897645980082 5.961375897645980082 xy final -9.016367854496535716e-05 xz final -0.35002921557855076751 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3469329777786427371 8.3469329777786427371 y final -7.4102004643198657874 7.4102004643198657874 z final -5.961375897645980082 5.961375897645980082 xy final -9.016367854496535716e-05 xz final -0.35002921557855076751 yz final -5.0458016922074605537e-05 remap Changing box ... triclinic box = (-8.346933 -7.4474377 -5.9913326) to (8.346933 7.4474377 5.9913326) with tilt (-9.0616762e-05 -0.35178816 -5.0711575e-05) triclinic box = (-8.346933 -7.4102005 -5.9913326) to (8.346933 7.4102005 5.9913326) with tilt (-9.0616762e-05 -0.35178816 -5.0711575e-05) triclinic box = (-8.346933 -7.4102005 -5.9613759) to (8.346933 7.4102005 5.9613759) with tilt (-9.0616762e-05 -0.35178816 -5.0711575e-05) triclinic box = (-8.346933 -7.4102005 -5.9613759) to (8.346933 7.4102005 5.9613759) with tilt (-9.0163679e-05 -0.35178816 -5.0711575e-05) triclinic box = (-8.346933 -7.4102005 -5.9613759) to (8.346933 7.4102005 5.9613759) with tilt (-9.0163679e-05 -0.35002922 -5.0711575e-05) triclinic box = (-8.346933 -7.4102005 -5.9613759) to (8.346933 7.4102005 5.9613759) with tilt (-9.0163679e-05 -0.35002922 -5.0458017e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29221324 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020203436 estimated relative force accuracy = 6.0842047e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.11270889 -3.820917 11790.491 15022.704 13430.524 3.9589826 -2629.9355 2.7857314 -88.112439 11636.31 14826.256 13254.896 3.907212 -2595.5446 2.7493032 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92088 ave 92088 max 92088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92088 Ave neighs/atom = 426.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13239.154037823227554 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490301971197933284 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490301971197933284 8.3490301971197933284 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490301971197933284 8.3490301971197933284 y final -7.4120623237330116595 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490301971197933284 8.3490301971197933284 y final -7.4120623237330116595 7.4120623237330116595 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490301971197933284 8.3490301971197933284 y final -7.4120623237330116595 7.4120623237330116595 z final -5.9628737307860921746 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490301971197933284 8.3490301971197933284 y final -7.4120623237330116595 7.4120623237330116595 z final -5.9628737307860921746 5.9628737307860921746 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490301971197933284 8.3490301971197933284 y final -7.4120623237330116595 7.4120623237330116595 z final -5.9628737307860921746 5.9628737307860921746 xy final -9.0186332735554542968e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490301971197933284 8.3490301971197933284 y final -7.4120623237330116595 7.4120623237330116595 z final -5.9628737307860921746 5.9628737307860921746 xy final -9.0186332735554542968e-05 xz final -0.35011716261764086466 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490301971197933284 8.3490301971197933284 y final -7.4120623237330116595 7.4120623237330116595 z final -5.9628737307860921746 5.9628737307860921746 xy final -9.0186332735554542968e-05 xz final -0.35011716261764086466 yz final -5.0470694815773617847e-05 remap Changing box ... triclinic box = (-8.3490302 -7.4102005 -5.9613759) to (8.3490302 7.4102005 5.9613759) with tilt (-9.0163679e-05 -0.35002922 -5.0458017e-05) triclinic box = (-8.3490302 -7.4120623 -5.9613759) to (8.3490302 7.4120623 5.9613759) with tilt (-9.0163679e-05 -0.35002922 -5.0458017e-05) triclinic box = (-8.3490302 -7.4120623 -5.9628737) to (8.3490302 7.4120623 5.9628737) with tilt (-9.0163679e-05 -0.35002922 -5.0458017e-05) triclinic box = (-8.3490302 -7.4120623 -5.9628737) to (8.3490302 7.4120623 5.9628737) with tilt (-9.0186333e-05 -0.35002922 -5.0458017e-05) triclinic box = (-8.3490302 -7.4120623 -5.9628737) to (8.3490302 7.4120623 5.9628737) with tilt (-9.0186333e-05 -0.35011716 -5.0458017e-05) triclinic box = (-8.3490302 -7.4120623 -5.9628737) to (8.3490302 7.4120623 5.9628737) with tilt (-9.0186333e-05 -0.35011716 -5.0470695e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220094 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020217177 estimated relative force accuracy = 6.0883429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.10708925 -3.8209926 11029.877 14265.56 12671.153 3.9612683 -2631.8977 2.7870601 -88.114184 10885.642 14079.013 12505.456 3.9094678 -2597.481 2.7506145 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91944 ave 91944 max 91944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91944 Ave neighs/atom = 425.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12490.037152441655053 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511274164609439197 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511274164609439197 8.3511274164609439197 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511274164609439197 8.3511274164609439197 y final -7.4139241831461575316 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511274164609439197 8.3511274164609439197 y final -7.4139241831461575316 7.4139241831461575316 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511274164609439197 8.3511274164609439197 y final -7.4139241831461575316 7.4139241831461575316 z final -5.9643715639262042671 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511274164609439197 8.3511274164609439197 y final -7.4139241831461575316 7.4139241831461575316 z final -5.9643715639262042671 5.9643715639262042671 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511274164609439197 8.3511274164609439197 y final -7.4139241831461575316 7.4139241831461575316 z final -5.9643715639262042671 5.9643715639262042671 xy final -9.0208986926143728776e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511274164609439197 8.3511274164609439197 y final -7.4139241831461575316 7.4139241831461575316 z final -5.9643715639262042671 5.9643715639262042671 xy final -9.0208986926143728776e-05 xz final -0.35020510965673096182 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511274164609439197 8.3511274164609439197 y final -7.4139241831461575316 7.4139241831461575316 z final -5.9643715639262042671 5.9643715639262042671 xy final -9.0208986926143728776e-05 xz final -0.35020510965673096182 yz final -5.0483372709472636934e-05 remap Changing box ... triclinic box = (-8.3511274 -7.4120623 -5.9628737) to (8.3511274 7.4120623 5.9628737) with tilt (-9.0186333e-05 -0.35011716 -5.0470695e-05) triclinic box = (-8.3511274 -7.4139242 -5.9628737) to (8.3511274 7.4139242 5.9628737) with tilt (-9.0186333e-05 -0.35011716 -5.0470695e-05) triclinic box = (-8.3511274 -7.4139242 -5.9643716) to (8.3511274 7.4139242 5.9643716) with tilt (-9.0186333e-05 -0.35011716 -5.0470695e-05) triclinic box = (-8.3511274 -7.4139242 -5.9643716) to (8.3511274 7.4139242 5.9643716) with tilt (-9.0208987e-05 -0.35011716 -5.0470695e-05) triclinic box = (-8.3511274 -7.4139242 -5.9643716) to (8.3511274 7.4139242 5.9643716) with tilt (-9.0208987e-05 -0.35020511 -5.0470695e-05) triclinic box = (-8.3511274 -7.4139242 -5.9643716) to (8.3511274 7.4139242 5.9643716) with tilt (-9.0208987e-05 -0.35020511 -5.0483373e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29218864 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020230927 estimated relative force accuracy = 6.0924836e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.10147018 -3.8210701 10269.444 13507.091 11911.566 3.9624079 -2633.2603 2.7879472 -88.11597 10135.153 13330.463 11755.801 3.9105925 -2598.8258 2.7514899 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91872 ave 91872 max 91872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91872 Ave neighs/atom = 425.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11740.47250977895601 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.353224635802094511 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.353224635802094511 8.353224635802094511 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.353224635802094511 8.353224635802094511 y final -7.4157860425593034037 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.353224635802094511 8.353224635802094511 y final -7.4157860425593034037 7.4157860425593034037 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.353224635802094511 8.353224635802094511 y final -7.4157860425593034037 7.4157860425593034037 z final -5.9658693970663163597 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.353224635802094511 8.353224635802094511 y final -7.4157860425593034037 7.4157860425593034037 z final -5.9658693970663163597 5.9658693970663163597 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.353224635802094511 8.353224635802094511 y final -7.4157860425593034037 7.4157860425593034037 z final -5.9658693970663163597 5.9658693970663163597 xy final -9.0231641116732914584e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.353224635802094511 8.353224635802094511 y final -7.4157860425593034037 7.4157860425593034037 z final -5.9658693970663163597 5.9658693970663163597 xy final -9.0231641116732914584e-05 xz final -0.35029305669582105898 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.353224635802094511 8.353224635802094511 y final -7.4157860425593034037 7.4157860425593034037 z final -5.9658693970663163597 5.9658693970663163597 xy final -9.0231641116732914584e-05 xz final -0.35029305669582105898 yz final -5.0496050603171649244e-05 remap Changing box ... triclinic box = (-8.3532246 -7.4139242 -5.9643716) to (8.3532246 7.4139242 5.9643716) with tilt (-9.0208987e-05 -0.35020511 -5.0483373e-05) triclinic box = (-8.3532246 -7.415786 -5.9643716) to (8.3532246 7.415786 5.9643716) with tilt (-9.0208987e-05 -0.35020511 -5.0483373e-05) triclinic box = (-8.3532246 -7.415786 -5.9658694) to (8.3532246 7.415786 5.9658694) with tilt (-9.0208987e-05 -0.35020511 -5.0483373e-05) triclinic box = (-8.3532246 -7.415786 -5.9658694) to (8.3532246 7.415786 5.9658694) with tilt (-9.0231641e-05 -0.35020511 -5.0483373e-05) triclinic box = (-8.3532246 -7.415786 -5.9658694) to (8.3532246 7.415786 5.9658694) with tilt (-9.0231641e-05 -0.35029306 -5.0483373e-05) triclinic box = (-8.3532246 -7.415786 -5.9658694) to (8.3532246 7.415786 5.9658694) with tilt (-9.0231641e-05 -0.35029306 -5.0496051e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29217635 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020244685 estimated relative force accuracy = 6.0966268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.095850126 -3.8211445 9509.5651 12749.02 11152.497 3.9637273 -2634.517 2.7888162 -88.117686 9385.211 12582.304 11006.659 3.9118947 -2600.0661 2.7523476 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91800 ave 91800 max 91800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91800 Ave neighs/atom = 425 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10991.391491557395057 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553218551432451022 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553218551432451022 8.3553218551432451022 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553218551432451022 8.3553218551432451022 y final -7.4176479019724483877 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553218551432451022 8.3553218551432451022 y final -7.4176479019724483877 7.4176479019724483877 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553218551432451022 8.3553218551432451022 y final -7.4176479019724483877 7.4176479019724483877 z final -5.9673672302064284523 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553218551432451022 8.3553218551432451022 y final -7.4176479019724483877 7.4176479019724483877 z final -5.9673672302064284523 5.9673672302064284523 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553218551432451022 8.3553218551432451022 y final -7.4176479019724483877 7.4176479019724483877 z final -5.9673672302064284523 5.9673672302064284523 xy final -9.0254295307322100392e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553218551432451022 8.3553218551432451022 y final -7.4176479019724483877 7.4176479019724483877 z final -5.9673672302064284523 5.9673672302064284523 xy final -9.0254295307322100392e-05 xz final -0.35038100373491115613 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553218551432451022 8.3553218551432451022 y final -7.4176479019724483877 7.4176479019724483877 z final -5.9673672302064284523 5.9673672302064284523 xy final -9.0254295307322100392e-05 xz final -0.35038100373491115613 yz final -5.0508728496870661554e-05 remap Changing box ... triclinic box = (-8.3553219 -7.415786 -5.9658694) to (8.3553219 7.415786 5.9658694) with tilt (-9.0231641e-05 -0.35029306 -5.0496051e-05) triclinic box = (-8.3553219 -7.4176479 -5.9658694) to (8.3553219 7.4176479 5.9658694) with tilt (-9.0231641e-05 -0.35029306 -5.0496051e-05) triclinic box = (-8.3553219 -7.4176479 -5.9673672) to (8.3553219 7.4176479 5.9673672) with tilt (-9.0231641e-05 -0.35029306 -5.0496051e-05) triclinic box = (-8.3553219 -7.4176479 -5.9673672) to (8.3553219 7.4176479 5.9673672) with tilt (-9.0254295e-05 -0.35029306 -5.0496051e-05) triclinic box = (-8.3553219 -7.4176479 -5.9673672) to (8.3553219 7.4176479 5.9673672) with tilt (-9.0254295e-05 -0.350381 -5.0496051e-05) triclinic box = (-8.3553219 -7.4176479 -5.9673672) to (8.3553219 7.4176479 5.9673672) with tilt (-9.0254295e-05 -0.350381 -5.0508728e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216405 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020258451 estimated relative force accuracy = 6.1007724e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.090229684 -3.8212119 8750.4507 11992.286 10394.875 3.9648167 -2635.8627 2.7902245 -88.119241 8636.0234 11835.466 10258.944 3.9129698 -2601.3942 2.7537375 Loop time of 3.5e-07 on 1 procs for 0 steps with 216 atoms 285.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91800 ave 91800 max 91800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91800 Ave neighs/atom = 425 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10243.477872230527282 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574190744843939171 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574190744843939171 8.3574190744843939171 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574190744843939171 8.3574190744843939171 y final -7.4195097613855942598 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574190744843939171 8.3574190744843939171 y final -7.4195097613855942598 7.4195097613855942598 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574190744843939171 8.3574190744843939171 y final -7.4195097613855942598 7.4195097613855942598 z final -5.9688650633465396567 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574190744843939171 8.3574190744843939171 y final -7.4195097613855942598 7.4195097613855942598 z final -5.9688650633465396567 5.9688650633465396567 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574190744843939171 8.3574190744843939171 y final -7.4195097613855942598 7.4195097613855942598 z final -5.9688650633465396567 5.9688650633465396567 xy final -9.02769494979112862e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574190744843939171 8.3574190744843939171 y final -7.4195097613855942598 7.4195097613855942598 z final -5.9688650633465396567 5.9688650633465396567 xy final -9.02769494979112862e-05 xz final -0.35046895077400119778 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574190744843939171 8.3574190744843939171 y final -7.4195097613855942598 7.4195097613855942598 z final -5.9688650633465396567 5.9688650633465396567 xy final -9.02769494979112862e-05 xz final -0.35046895077400119778 yz final -5.0521406390569673864e-05 remap Changing box ... triclinic box = (-8.3574191 -7.4176479 -5.9673672) to (8.3574191 7.4176479 5.9673672) with tilt (-9.0254295e-05 -0.350381 -5.0508728e-05) triclinic box = (-8.3574191 -7.4195098 -5.9673672) to (8.3574191 7.4195098 5.9673672) with tilt (-9.0254295e-05 -0.350381 -5.0508728e-05) triclinic box = (-8.3574191 -7.4195098 -5.9688651) to (8.3574191 7.4195098 5.9688651) with tilt (-9.0254295e-05 -0.350381 -5.0508728e-05) triclinic box = (-8.3574191 -7.4195098 -5.9688651) to (8.3574191 7.4195098 5.9688651) with tilt (-9.0276949e-05 -0.350381 -5.0508728e-05) triclinic box = (-8.3574191 -7.4195098 -5.9688651) to (8.3574191 7.4195098 5.9688651) with tilt (-9.0276949e-05 -0.35046895 -5.0508728e-05) triclinic box = (-8.3574191 -7.4195098 -5.9688651) to (8.3574191 7.4195098 5.9688651) with tilt (-9.0276949e-05 -0.35046895 -5.0521406e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29215176 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020272226 estimated relative force accuracy = 6.1049205e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.084607592 -3.8212719 7993.3029 11237.718 9637.7849 3.9666649 -2636.9917 2.7911855 -88.120623 7888.7766 11090.765 9511.7542 3.9147939 -2602.5084 2.7546859 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9497.0986939545637142 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595162938255462848 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595162938255462848 8.3595162938255462848 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595162938255462848 8.3595162938255462848 y final -7.4213716207987401319 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595162938255462848 8.3595162938255462848 y final -7.4213716207987401319 7.4213716207987401319 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595162938255462848 8.3595162938255462848 y final -7.4213716207987401319 7.4213716207987401319 z final -5.9703628964866526374 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595162938255462848 8.3595162938255462848 y final -7.4213716207987401319 7.4213716207987401319 z final -5.9703628964866526374 5.9703628964866526374 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595162938255462848 8.3595162938255462848 y final -7.4213716207987401319 7.4213716207987401319 z final -5.9703628964866526374 5.9703628964866526374 xy final -9.0299603688500485561e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595162938255462848 8.3595162938255462848 y final -7.4213716207987401319 7.4213716207987401319 z final -5.9703628964866526374 5.9703628964866526374 xy final -9.0299603688500485561e-05 xz final -0.35055689781309135045 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595162938255462848 8.3595162938255462848 y final -7.4213716207987401319 7.4213716207987401319 z final -5.9703628964866526374 5.9703628964866526374 xy final -9.0299603688500485561e-05 xz final -0.35055689781309135045 yz final -5.0534084284268686175e-05 remap Changing box ... triclinic box = (-8.3595163 -7.4195098 -5.9688651) to (8.3595163 7.4195098 5.9688651) with tilt (-9.0276949e-05 -0.35046895 -5.0521406e-05) triclinic box = (-8.3595163 -7.4213716 -5.9688651) to (8.3595163 7.4213716 5.9688651) with tilt (-9.0276949e-05 -0.35046895 -5.0521406e-05) triclinic box = (-8.3595163 -7.4213716 -5.9703629) to (8.3595163 7.4213716 5.9703629) with tilt (-9.0276949e-05 -0.35046895 -5.0521406e-05) triclinic box = (-8.3595163 -7.4213716 -5.9703629) to (8.3595163 7.4213716 5.9703629) with tilt (-9.0299604e-05 -0.35046895 -5.0521406e-05) triclinic box = (-8.3595163 -7.4213716 -5.9703629) to (8.3595163 7.4213716 5.9703629) with tilt (-9.0299604e-05 -0.3505569 -5.0521406e-05) triclinic box = (-8.3595163 -7.4213716 -5.9703629) to (8.3595163 7.4213716 5.9703629) with tilt (-9.0299604e-05 -0.3505569 -5.0534084e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213947 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020286008 estimated relative force accuracy = 6.1090711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.078986608 -3.8213314 7235.6568 10481.928 8880.9604 3.9674814 -2638.2996 2.7915769 -88.121996 7141.038 10344.858 8764.8264 3.9155997 -2603.7993 2.7550722 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91656 ave 91656 max 91656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91656 Ave neighs/atom = 424.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8750.2409339275309321 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616135131666950997 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616135131666950997 8.3616135131666950997 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616135131666950997 8.3616135131666950997 y final -7.423233480211886004 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616135131666950997 8.3616135131666950997 y final -7.423233480211886004 7.423233480211886004 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616135131666950997 8.3616135131666950997 y final -7.423233480211886004 7.423233480211886004 z final -5.97186072962676473 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616135131666950997 8.3616135131666950997 y final -7.423233480211886004 7.423233480211886004 z final -5.97186072962676473 5.97186072962676473 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616135131666950997 8.3616135131666950997 y final -7.423233480211886004 7.423233480211886004 z final -5.97186072962676473 5.97186072962676473 xy final -9.0322257879089671369e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616135131666950997 8.3616135131666950997 y final -7.423233480211886004 7.423233480211886004 z final -5.97186072962676473 5.97186072962676473 xy final -9.0322257879089671369e-05 xz final -0.35064484485218139209 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616135131666950997 8.3616135131666950997 y final -7.423233480211886004 7.423233480211886004 z final -5.97186072962676473 5.97186072962676473 xy final -9.0322257879089671369e-05 xz final -0.35064484485218139209 yz final -5.0546762177967698485e-05 remap Changing box ... triclinic box = (-8.3616135 -7.4213716 -5.9703629) to (8.3616135 7.4213716 5.9703629) with tilt (-9.0299604e-05 -0.3505569 -5.0534084e-05) triclinic box = (-8.3616135 -7.4232335 -5.9703629) to (8.3616135 7.4232335 5.9703629) with tilt (-9.0299604e-05 -0.3505569 -5.0534084e-05) triclinic box = (-8.3616135 -7.4232335 -5.9718607) to (8.3616135 7.4232335 5.9718607) with tilt (-9.0299604e-05 -0.3505569 -5.0534084e-05) triclinic box = (-8.3616135 -7.4232335 -5.9718607) to (8.3616135 7.4232335 5.9718607) with tilt (-9.0322258e-05 -0.3505569 -5.0534084e-05) triclinic box = (-8.3616135 -7.4232335 -5.9718607) to (8.3616135 7.4232335 5.9718607) with tilt (-9.0322258e-05 -0.35064484 -5.0534084e-05) triclinic box = (-8.3616135 -7.4232335 -5.9718607) to (8.3616135 7.4232335 5.9718607) with tilt (-9.0322258e-05 -0.35064484 -5.0546762e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29212718 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020299799 estimated relative force accuracy = 6.1132242e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.073365223 -3.8213851 6478.8242 9727.1067 8125.0546 3.9688022 -2639.745 2.7914726 -88.123235 6394.1024 9599.908 8018.8054 3.9169032 -2605.2258 2.7549692 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91440 ave 91440 max 91440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91440 Ave neighs/atom = 423.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8004.2719192267859398 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.363710732507845691 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.363710732507845691 8.363710732507845691 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.363710732507845691 8.363710732507845691 y final -7.4250953396250309879 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.363710732507845691 8.363710732507845691 y final -7.4250953396250309879 7.4250953396250309879 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.363710732507845691 8.363710732507845691 y final -7.4250953396250309879 7.4250953396250309879 z final -5.9733585627668759344 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.363710732507845691 8.363710732507845691 y final -7.4250953396250309879 7.4250953396250309879 z final -5.9733585627668759344 5.9733585627668759344 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.363710732507845691 8.363710732507845691 y final -7.4250953396250309879 7.4250953396250309879 z final -5.9733585627668759344 5.9733585627668759344 xy final -9.0344912069678857177e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.363710732507845691 8.363710732507845691 y final -7.4250953396250309879 7.4250953396250309879 z final -5.9733585627668759344 5.9733585627668759344 xy final -9.0344912069678857177e-05 xz final -0.35073279189127148925 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.363710732507845691 8.363710732507845691 y final -7.4250953396250309879 7.4250953396250309879 z final -5.9733585627668759344 5.9733585627668759344 xy final -9.0344912069678857177e-05 xz final -0.35073279189127148925 yz final -5.0559440071666710795e-05 remap Changing box ... triclinic box = (-8.3637107 -7.4232335 -5.9718607) to (8.3637107 7.4232335 5.9718607) with tilt (-9.0322258e-05 -0.35064484 -5.0546762e-05) triclinic box = (-8.3637107 -7.4250953 -5.9718607) to (8.3637107 7.4250953 5.9718607) with tilt (-9.0322258e-05 -0.35064484 -5.0546762e-05) triclinic box = (-8.3637107 -7.4250953 -5.9733586) to (8.3637107 7.4250953 5.9733586) with tilt (-9.0322258e-05 -0.35064484 -5.0546762e-05) triclinic box = (-8.3637107 -7.4250953 -5.9733586) to (8.3637107 7.4250953 5.9733586) with tilt (-9.0344912e-05 -0.35064484 -5.0546762e-05) triclinic box = (-8.3637107 -7.4250953 -5.9733586) to (8.3637107 7.4250953 5.9733586) with tilt (-9.0344912e-05 -0.35073279 -5.0546762e-05) triclinic box = (-8.3637107 -7.4250953 -5.9733586) to (8.3637107 7.4250953 5.9733586) with tilt (-9.0344912e-05 -0.35073279 -5.055944e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29211488 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020313598 estimated relative force accuracy = 6.1173798e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.067741465 -3.8214316 5723.6453 8973.7794 7370.3037 3.9712174 -2640.4475 2.7931816 -88.124307 5648.7988 8856.4316 7273.9242 3.9192869 -2605.9191 2.7566559 Loop time of 3.5e-07 on 1 procs for 0 steps with 216 atoms 285.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7259.7182118286027617 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3658079518489962823 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3658079518489962823 8.3658079518489962823 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3658079518489962823 8.3658079518489962823 y final -7.42695719903817686 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3658079518489962823 8.3658079518489962823 y final -7.42695719903817686 7.42695719903817686 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3658079518489962823 8.3658079518489962823 y final -7.42695719903817686 7.42695719903817686 z final -5.9748563959069880269 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3658079518489962823 8.3658079518489962823 y final -7.42695719903817686 7.42695719903817686 z final -5.9748563959069880269 5.9748563959069880269 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3658079518489962823 8.3658079518489962823 y final -7.42695719903817686 7.42695719903817686 z final -5.9748563959069880269 5.9748563959069880269 xy final -9.0367566260268042985e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3658079518489962823 8.3658079518489962823 y final -7.42695719903817686 7.42695719903817686 z final -5.9748563959069880269 5.9748563959069880269 xy final -9.0367566260268042985e-05 xz final -0.35082073893036158641 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3658079518489962823 8.3658079518489962823 y final -7.42695719903817686 7.42695719903817686 z final -5.9748563959069880269 5.9748563959069880269 xy final -9.0367566260268042985e-05 xz final -0.35082073893036158641 yz final -5.0572117965365723105e-05 remap Changing box ... triclinic box = (-8.365808 -7.4250953 -5.9733586) to (8.365808 7.4250953 5.9733586) with tilt (-9.0344912e-05 -0.35073279 -5.055944e-05) triclinic box = (-8.365808 -7.4269572 -5.9733586) to (8.365808 7.4269572 5.9733586) with tilt (-9.0344912e-05 -0.35073279 -5.055944e-05) triclinic box = (-8.365808 -7.4269572 -5.9748564) to (8.365808 7.4269572 5.9748564) with tilt (-9.0344912e-05 -0.35073279 -5.055944e-05) triclinic box = (-8.365808 -7.4269572 -5.9748564) to (8.365808 7.4269572 5.9748564) with tilt (-9.0367566e-05 -0.35073279 -5.055944e-05) triclinic box = (-8.365808 -7.4269572 -5.9748564) to (8.365808 7.4269572 5.9748564) with tilt (-9.0367566e-05 -0.35082074 -5.055944e-05) triclinic box = (-8.365808 -7.4269572 -5.9748564) to (8.365808 7.4269572 5.9748564) with tilt (-9.0367566e-05 -0.35082074 -5.0572118e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210259 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020327406 estimated relative force accuracy = 6.1215379e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.062119778 -3.821477 4968.1908 8220.172 6615.6506 3.9713415 -2641.7276 2.7942294 -88.125353 4903.2231 8112.679 6529.1395 3.9194093 -2607.1824 2.75769 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6515.0138386534290476 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3679051711901468735 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3679051711901468735 8.3679051711901468735 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3679051711901468735 8.3679051711901468735 y final -7.4288190584513227321 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3679051711901468735 8.3679051711901468735 y final -7.4288190584513227321 7.4288190584513227321 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3679051711901468735 8.3679051711901468735 y final -7.4288190584513227321 7.4288190584513227321 z final -5.9763542290471010077 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3679051711901468735 8.3679051711901468735 y final -7.4288190584513227321 7.4288190584513227321 z final -5.9763542290471010077 5.9763542290471010077 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3679051711901468735 8.3679051711901468735 y final -7.4288190584513227321 7.4288190584513227321 z final -5.9763542290471010077 5.9763542290471010077 xy final -9.0390220450857228793e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3679051711901468735 8.3679051711901468735 y final -7.4288190584513227321 7.4288190584513227321 z final -5.9763542290471010077 5.9763542290471010077 xy final -9.0390220450857228793e-05 xz final -0.35090868596945168356 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3679051711901468735 8.3679051711901468735 y final -7.4288190584513227321 7.4288190584513227321 z final -5.9763542290471010077 5.9763542290471010077 xy final -9.0390220450857228793e-05 xz final -0.35090868596945168356 yz final -5.0584795859064742192e-05 remap Changing box ... triclinic box = (-8.3679052 -7.4269572 -5.9748564) to (8.3679052 7.4269572 5.9748564) with tilt (-9.0367566e-05 -0.35082074 -5.0572118e-05) triclinic box = (-8.3679052 -7.4288191 -5.9748564) to (8.3679052 7.4288191 5.9748564) with tilt (-9.0367566e-05 -0.35082074 -5.0572118e-05) triclinic box = (-8.3679052 -7.4288191 -5.9763542) to (8.3679052 7.4288191 5.9763542) with tilt (-9.0367566e-05 -0.35082074 -5.0572118e-05) triclinic box = (-8.3679052 -7.4288191 -5.9763542) to (8.3679052 7.4288191 5.9763542) with tilt (-9.039022e-05 -0.35082074 -5.0572118e-05) triclinic box = (-8.3679052 -7.4288191 -5.9763542) to (8.3679052 7.4288191 5.9763542) with tilt (-9.039022e-05 -0.35090869 -5.0572118e-05) triclinic box = (-8.3679052 -7.4288191 -5.9763542) to (8.3679052 7.4288191 5.9763542) with tilt (-9.039022e-05 -0.35090869 -5.0584796e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920903 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020341221 estimated relative force accuracy = 6.1256984e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.056495558 -3.8215159 4213.7513 7467.589 5861.9253 3.9727317 -2642.8565 2.7952532 -88.12625 4158.6492 7369.9373 5785.2704 3.9207813 -2608.2966 2.7587004 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5771.2856645438087071 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3700023905312974648 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3700023905312974648 8.3700023905312974648 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3700023905312974648 8.3700023905312974648 y final -7.4306809178644686043 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3700023905312974648 8.3700023905312974648 y final -7.4306809178644686043 7.4306809178644686043 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3700023905312974648 8.3700023905312974648 y final -7.4306809178644686043 7.4306809178644686043 z final -5.9778520621872131002 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3700023905312974648 8.3700023905312974648 y final -7.4306809178644686043 7.4306809178644686043 z final -5.9778520621872131002 5.9778520621872131002 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3700023905312974648 8.3700023905312974648 y final -7.4306809178644686043 7.4306809178644686043 z final -5.9778520621872131002 5.9778520621872131002 xy final -9.0412874641446414601e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3700023905312974648 8.3700023905312974648 y final -7.4306809178644686043 7.4306809178644686043 z final -5.9778520621872131002 5.9778520621872131002 xy final -9.0412874641446414601e-05 xz final -0.35099663300854178072 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3700023905312974648 8.3700023905312974648 y final -7.4306809178644686043 7.4306809178644686043 z final -5.9778520621872131002 5.9778520621872131002 xy final -9.0412874641446414601e-05 xz final -0.35099663300854178072 yz final -5.0597473752763754502e-05 remap Changing box ... triclinic box = (-8.3700024 -7.4288191 -5.9763542) to (8.3700024 7.4288191 5.9763542) with tilt (-9.039022e-05 -0.35090869 -5.0584796e-05) triclinic box = (-8.3700024 -7.4306809 -5.9763542) to (8.3700024 7.4306809 5.9763542) with tilt (-9.039022e-05 -0.35090869 -5.0584796e-05) triclinic box = (-8.3700024 -7.4306809 -5.9778521) to (8.3700024 7.4306809 5.9778521) with tilt (-9.039022e-05 -0.35090869 -5.0584796e-05) triclinic box = (-8.3700024 -7.4306809 -5.9778521) to (8.3700024 7.4306809 5.9778521) with tilt (-9.0412875e-05 -0.35090869 -5.0584796e-05) triclinic box = (-8.3700024 -7.4306809 -5.9778521) to (8.3700024 7.4306809 5.9778521) with tilt (-9.0412875e-05 -0.35099663 -5.0584796e-05) triclinic box = (-8.3700024 -7.4306809 -5.9778521) to (8.3700024 7.4306809 5.9778521) with tilt (-9.0412875e-05 -0.35099663 -5.0597474e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207801 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020355045 estimated relative force accuracy = 6.1298614e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.050873129 -3.8215499 3460.115 6715.5832 5108.9786 3.9736684 -2643.9457 2.7957538 -88.127035 3414.868 6627.7653 5042.1699 3.9217058 -2609.3715 2.7591945 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5028.2677486431211946 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720996098724480561 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720996098724480561 8.3720996098724480561 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720996098724480561 8.3720996098724480561 y final -7.4325427772776144764 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720996098724480561 8.3720996098724480561 y final -7.4325427772776144764 7.4325427772776144764 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720996098724480561 8.3720996098724480561 y final -7.4325427772776144764 7.4325427772776144764 z final -5.9793498953273243046 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720996098724480561 8.3720996098724480561 y final -7.4325427772776144764 7.4325427772776144764 z final -5.9793498953273243046 5.9793498953273243046 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720996098724480561 8.3720996098724480561 y final -7.4325427772776144764 7.4325427772776144764 z final -5.9793498953273243046 5.9793498953273243046 xy final -9.0435528832035600409e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720996098724480561 8.3720996098724480561 y final -7.4325427772776144764 7.4325427772776144764 z final -5.9793498953273243046 5.9793498953273243046 xy final -9.0435528832035600409e-05 xz final -0.35108458004763182236 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720996098724480561 8.3720996098724480561 y final -7.4325427772776144764 7.4325427772776144764 z final -5.9793498953273243046 5.9793498953273243046 xy final -9.0435528832035600409e-05 xz final -0.35108458004763182236 yz final -5.0610151646462766812e-05 remap Changing box ... triclinic box = (-8.3720996 -7.4306809 -5.9778521) to (8.3720996 7.4306809 5.9778521) with tilt (-9.0412875e-05 -0.35099663 -5.0597474e-05) triclinic box = (-8.3720996 -7.4325428 -5.9778521) to (8.3720996 7.4325428 5.9778521) with tilt (-9.0412875e-05 -0.35099663 -5.0597474e-05) triclinic box = (-8.3720996 -7.4325428 -5.9793499) to (8.3720996 7.4325428 5.9793499) with tilt (-9.0412875e-05 -0.35099663 -5.0597474e-05) triclinic box = (-8.3720996 -7.4325428 -5.9793499) to (8.3720996 7.4325428 5.9793499) with tilt (-9.0435529e-05 -0.35099663 -5.0597474e-05) triclinic box = (-8.3720996 -7.4325428 -5.9793499) to (8.3720996 7.4325428 5.9793499) with tilt (-9.0435529e-05 -0.35108458 -5.0597474e-05) triclinic box = (-8.3720996 -7.4325428 -5.9793499) to (8.3720996 7.4325428 5.9793499) with tilt (-9.0435529e-05 -0.35108458 -5.0610152e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29206572 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020368877 estimated relative force accuracy = 6.1340269e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.045251939 -3.8215794 2707.0352 5964.4206 4356.783 3.9746595 -2645.3529 2.797193 -88.127715 2671.636 5886.4254 4299.8105 3.9226839 -2610.7603 2.7606149 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4285.9573368790242966 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741968292135986474 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741968292135986474 8.3741968292135986474 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741968292135986474 8.3741968292135986474 y final -7.4344046366907594603 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741968292135986474 8.3741968292135986474 y final -7.4344046366907594603 7.4344046366907594603 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741968292135986474 8.3741968292135986474 y final -7.4344046366907594603 7.4344046366907594603 z final -5.9808477284674363972 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741968292135986474 8.3741968292135986474 y final -7.4344046366907594603 7.4344046366907594603 z final -5.9808477284674363972 5.9808477284674363972 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741968292135986474 8.3741968292135986474 y final -7.4344046366907594603 7.4344046366907594603 z final -5.9808477284674363972 5.9808477284674363972 xy final -9.0458183022624786217e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741968292135986474 8.3741968292135986474 y final -7.4344046366907594603 7.4344046366907594603 z final -5.9808477284674363972 5.9808477284674363972 xy final -9.0458183022624786217e-05 xz final -0.35117252708672191952 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741968292135986474 8.3741968292135986474 y final -7.4344046366907594603 7.4344046366907594603 z final -5.9808477284674363972 5.9808477284674363972 xy final -9.0458183022624786217e-05 xz final -0.35117252708672191952 yz final -5.0622829540161779123e-05 remap Changing box ... triclinic box = (-8.3741968 -7.4325428 -5.9793499) to (8.3741968 7.4325428 5.9793499) with tilt (-9.0435529e-05 -0.35108458 -5.0610152e-05) triclinic box = (-8.3741968 -7.4344046 -5.9793499) to (8.3741968 7.4344046 5.9793499) with tilt (-9.0435529e-05 -0.35108458 -5.0610152e-05) triclinic box = (-8.3741968 -7.4344046 -5.9808477) to (8.3741968 7.4344046 5.9808477) with tilt (-9.0435529e-05 -0.35108458 -5.0610152e-05) triclinic box = (-8.3741968 -7.4344046 -5.9808477) to (8.3741968 7.4344046 5.9808477) with tilt (-9.0458183e-05 -0.35108458 -5.0610152e-05) triclinic box = (-8.3741968 -7.4344046 -5.9808477) to (8.3741968 7.4344046 5.9808477) with tilt (-9.0458183e-05 -0.35117253 -5.0610152e-05) triclinic box = (-8.3741968 -7.4344046 -5.9808477) to (8.3741968 7.4344046 5.9808477) with tilt (-9.0458183e-05 -0.35117253 -5.062283e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205344 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020382718 estimated relative force accuracy = 6.1381948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.039628073 -3.8215876 1956.5311 5220.1231 3606.2177 3.9763158 -2645.2809 2.7976762 -88.127904 1930.9461 5151.8609 3559.0602 3.9243186 -2610.6893 2.7610918 Loop time of 4.8e-07 on 1 procs for 0 steps with 216 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3547.2890656334184314 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762940485547492386 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762940485547492386 8.3762940485547492386 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762940485547492386 8.3762940485547492386 y final -7.4362664961039062206 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762940485547492386 8.3762940485547492386 y final -7.4362664961039062206 7.4362664961039062206 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762940485547492386 8.3762940485547492386 y final -7.4362664961039062206 7.4362664961039062206 z final -5.9823455616075493779 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762940485547492386 8.3762940485547492386 y final -7.4362664961039062206 7.4362664961039062206 z final -5.9823455616075493779 5.9823455616075493779 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762940485547492386 8.3762940485547492386 y final -7.4362664961039062206 7.4362664961039062206 z final -5.9823455616075493779 5.9823455616075493779 xy final -9.0480837213213985578e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762940485547492386 8.3762940485547492386 y final -7.4362664961039062206 7.4362664961039062206 z final -5.9823455616075493779 5.9823455616075493779 xy final -9.0480837213213985578e-05 xz final -0.35126047412581201668 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762940485547492386 8.3762940485547492386 y final -7.4362664961039062206 7.4362664961039062206 z final -5.9823455616075493779 5.9823455616075493779 xy final -9.0480837213213985578e-05 xz final -0.35126047412581201668 yz final -5.0635507433860798209e-05 remap Changing box ... triclinic box = (-8.376294 -7.4344046 -5.9808477) to (8.376294 7.4344046 5.9808477) with tilt (-9.0458183e-05 -0.35117253 -5.062283e-05) triclinic box = (-8.376294 -7.4362665 -5.9808477) to (8.376294 7.4362665 5.9808477) with tilt (-9.0458183e-05 -0.35117253 -5.062283e-05) triclinic box = (-8.376294 -7.4362665 -5.9823456) to (8.376294 7.4362665 5.9823456) with tilt (-9.0458183e-05 -0.35117253 -5.062283e-05) triclinic box = (-8.376294 -7.4362665 -5.9823456) to (8.376294 7.4362665 5.9823456) with tilt (-9.0480837e-05 -0.35117253 -5.062283e-05) triclinic box = (-8.376294 -7.4362665 -5.9823456) to (8.376294 7.4362665 5.9823456) with tilt (-9.0480837e-05 -0.35126047 -5.062283e-05) triclinic box = (-8.376294 -7.4362665 -5.9823456) to (8.376294 7.4362665 5.9823456) with tilt (-9.0480837e-05 -0.35126047 -5.0635507e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204115 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020396566 estimated relative force accuracy = 6.1423653e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.034004314 -3.8216083 1204.7631 4470.2679 2855.2542 3.9775253 -2646.5546 2.7994247 -88.128381 1189.0087 4411.8114 2817.9168 3.9255123 -2611.9463 2.7628174 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2806.2456313648222022 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3783912678958998299 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3783912678958998299 8.3783912678958998299 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3783912678958998299 8.3783912678958998299 y final -7.4381283555170512045 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3783912678958998299 8.3783912678958998299 y final -7.4381283555170512045 7.4381283555170512045 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3783912678958998299 8.3783912678958998299 y final -7.4381283555170512045 7.4381283555170512045 z final -5.9838433947476605823 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3783912678958998299 8.3783912678958998299 y final -7.4381283555170512045 7.4381283555170512045 z final -5.9838433947476605823 5.9838433947476605823 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3783912678958998299 8.3783912678958998299 y final -7.4381283555170512045 7.4381283555170512045 z final -5.9838433947476605823 5.9838433947476605823 xy final -9.0503491403803171386e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3783912678958998299 8.3783912678958998299 y final -7.4381283555170512045 7.4381283555170512045 z final -5.9838433947476605823 5.9838433947476605823 xy final -9.0503491403803171386e-05 xz final -0.35134842116490211383 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3783912678958998299 8.3783912678958998299 y final -7.4381283555170512045 7.4381283555170512045 z final -5.9838433947476605823 5.9838433947476605823 xy final -9.0503491403803171386e-05 xz final -0.35134842116490211383 yz final -5.0648185327559810519e-05 remap Changing box ... triclinic box = (-8.3783913 -7.4362665 -5.9823456) to (8.3783913 7.4362665 5.9823456) with tilt (-9.0480837e-05 -0.35126047 -5.0635507e-05) triclinic box = (-8.3783913 -7.4381284 -5.9823456) to (8.3783913 7.4381284 5.9823456) with tilt (-9.0480837e-05 -0.35126047 -5.0635507e-05) triclinic box = (-8.3783913 -7.4381284 -5.9838434) to (8.3783913 7.4381284 5.9838434) with tilt (-9.0480837e-05 -0.35126047 -5.0635507e-05) triclinic box = (-8.3783913 -7.4381284 -5.9838434) to (8.3783913 7.4381284 5.9838434) with tilt (-9.0503491e-05 -0.35126047 -5.0635507e-05) triclinic box = (-8.3783913 -7.4381284 -5.9838434) to (8.3783913 7.4381284 5.9838434) with tilt (-9.0503491e-05 -0.35134842 -5.0635507e-05) triclinic box = (-8.3783913 -7.4381284 -5.9838434) to (8.3783913 7.4381284 5.9838434) with tilt (-9.0503491e-05 -0.35134842 -5.0648185e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29202886 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020410423 estimated relative force accuracy = 6.1465382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.028380219 -3.821624 453.8186 3721.0169 2105.141 3.9787826 -2647.88 2.7993122 -88.128745 447.88413 3672.3581 2077.6127 3.9267531 -2613.2544 2.7627064 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2065.9516413978444689 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3804884872370486448 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3804884872370486448 8.3804884872370486448 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3804884872370486448 8.3804884872370486448 y final -7.4399902149301970766 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3804884872370486448 8.3804884872370486448 y final -7.4399902149301970766 7.4399902149301970766 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3804884872370486448 8.3804884872370486448 y final -7.4399902149301970766 7.4399902149301970766 z final -5.9853412278877726749 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3804884872370486448 8.3804884872370486448 y final -7.4399902149301970766 7.4399902149301970766 z final -5.9853412278877726749 5.9853412278877726749 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3804884872370486448 8.3804884872370486448 y final -7.4399902149301970766 7.4399902149301970766 z final -5.9853412278877726749 5.9853412278877726749 xy final -9.0526145594392357194e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3804884872370486448 8.3804884872370486448 y final -7.4399902149301970766 7.4399902149301970766 z final -5.9853412278877726749 5.9853412278877726749 xy final -9.0526145594392357194e-05 xz final -0.35143636820399221099 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3804884872370486448 8.3804884872370486448 y final -7.4399902149301970766 7.4399902149301970766 z final -5.9853412278877726749 5.9853412278877726749 xy final -9.0526145594392357194e-05 xz final -0.35143636820399221099 yz final -5.066086322125882283e-05 remap Changing box ... triclinic box = (-8.3804885 -7.4381284 -5.9838434) to (8.3804885 7.4381284 5.9838434) with tilt (-9.0503491e-05 -0.35134842 -5.0648185e-05) triclinic box = (-8.3804885 -7.4399902 -5.9838434) to (8.3804885 7.4399902 5.9838434) with tilt (-9.0503491e-05 -0.35134842 -5.0648185e-05) triclinic box = (-8.3804885 -7.4399902 -5.9853412) to (8.3804885 7.4399902 5.9853412) with tilt (-9.0503491e-05 -0.35134842 -5.0648185e-05) triclinic box = (-8.3804885 -7.4399902 -5.9853412) to (8.3804885 7.4399902 5.9853412) with tilt (-9.0526146e-05 -0.35134842 -5.0648185e-05) triclinic box = (-8.3804885 -7.4399902 -5.9853412) to (8.3804885 7.4399902 5.9853412) with tilt (-9.0526146e-05 -0.35143637 -5.0648185e-05) triclinic box = (-8.3804885 -7.4399902 -5.9853412) to (8.3804885 7.4399902 5.9853412) with tilt (-9.0526146e-05 -0.35143637 -5.0660863e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201657 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020424288 estimated relative force accuracy = 6.1507136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.02275634 -3.8216353 -296.44982 2972.565 1355.6942 3.9791984 -2649.1714 2.8006485 -88.129004 -292.57323 2933.6935 1337.9662 3.9271635 -2614.5289 2.7640252 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1326.3621560419708203 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3825857065781992361 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3825857065781992361 8.3825857065781992361 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3825857065781992361 8.3825857065781992361 y final -7.4418520743433420606 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3825857065781992361 8.3825857065781992361 y final -7.4418520743433420606 7.4418520743433420606 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3825857065781992361 8.3825857065781992361 y final -7.4418520743433420606 7.4418520743433420606 z final -5.9868390610278847674 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3825857065781992361 8.3825857065781992361 y final -7.4418520743433420606 7.4418520743433420606 z final -5.9868390610278847674 5.9868390610278847674 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3825857065781992361 8.3825857065781992361 y final -7.4418520743433420606 7.4418520743433420606 z final -5.9868390610278847674 5.9868390610278847674 xy final -9.0548799784981529449e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3825857065781992361 8.3825857065781992361 y final -7.4418520743433420606 7.4418520743433420606 z final -5.9868390610278847674 5.9868390610278847674 xy final -9.0548799784981529449e-05 xz final -0.35152431524308225264 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3825857065781992361 8.3825857065781992361 y final -7.4418520743433420606 7.4418520743433420606 z final -5.9868390610278847674 5.9868390610278847674 xy final -9.0548799784981529449e-05 xz final -0.35152431524308225264 yz final -5.067354111495783514e-05 remap Changing box ... triclinic box = (-8.3825857 -7.4399902 -5.9853412) to (8.3825857 7.4399902 5.9853412) with tilt (-9.0526146e-05 -0.35143637 -5.0660863e-05) triclinic box = (-8.3825857 -7.4418521 -5.9853412) to (8.3825857 7.4418521 5.9853412) with tilt (-9.0526146e-05 -0.35143637 -5.0660863e-05) triclinic box = (-8.3825857 -7.4418521 -5.9868391) to (8.3825857 7.4418521 5.9868391) with tilt (-9.0526146e-05 -0.35143637 -5.0660863e-05) triclinic box = (-8.3825857 -7.4418521 -5.9868391) to (8.3825857 7.4418521 5.9868391) with tilt (-9.05488e-05 -0.35143637 -5.0660863e-05) triclinic box = (-8.3825857 -7.4418521 -5.9868391) to (8.3825857 7.4418521 5.9868391) with tilt (-9.05488e-05 -0.35152432 -5.0660863e-05) triclinic box = (-8.3825857 -7.4418521 -5.9868391) to (8.3825857 7.4418521 5.9868391) with tilt (-9.05488e-05 -0.35152432 -5.0673541e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29200429 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020438161 estimated relative force accuracy = 6.1548915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.017131798 -3.8216357 -1044.0513 2226.3876 608.44332 3.9819913 -2649.7429 2.800976 -88.129013 -1030.3985 2197.2737 600.48687 3.9299199 -2615.0929 2.7643484 Loop time of 3.5e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 589.12069293491549615 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 8.3846829259193498274 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 8.3846829259193498274 y final -7.4437139337564888208 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 8.3846829259193498274 y final -7.4437139337564888208 7.4437139337564888208 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 8.3846829259193498274 y final -7.4437139337564888208 7.4437139337564888208 z final -5.98833689416799686 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 8.3846829259193498274 y final -7.4437139337564888208 7.4437139337564888208 z final -5.98833689416799686 5.98833689416799686 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 8.3846829259193498274 y final -7.4437139337564888208 7.4437139337564888208 z final -5.98833689416799686 5.98833689416799686 xy final -9.057145397557072881e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 8.3846829259193498274 y final -7.4437139337564888208 7.4437139337564888208 z final -5.98833689416799686 5.98833689416799686 xy final -9.057145397557072881e-05 xz final -0.3516122622821724053 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 8.3846829259193498274 y final -7.4437139337564888208 7.4437139337564888208 z final -5.98833689416799686 5.98833689416799686 xy final -9.057145397557072881e-05 xz final -0.3516122622821724053 yz final -5.0686219008656854226e-05 remap Changing box ... triclinic box = (-8.3846829 -7.4418521 -5.9868391) to (8.3846829 7.4418521 5.9868391) with tilt (-9.05488e-05 -0.35152432 -5.0673541e-05) triclinic box = (-8.3846829 -7.4437139 -5.9868391) to (8.3846829 7.4437139 5.9868391) with tilt (-9.05488e-05 -0.35152432 -5.0673541e-05) triclinic box = (-8.3846829 -7.4437139 -5.9883369) to (8.3846829 7.4437139 5.9883369) with tilt (-9.05488e-05 -0.35152432 -5.0673541e-05) triclinic box = (-8.3846829 -7.4437139 -5.9883369) to (8.3846829 7.4437139 5.9883369) with tilt (-9.0571454e-05 -0.35152432 -5.0673541e-05) triclinic box = (-8.3846829 -7.4437139 -5.9883369) to (8.3846829 7.4437139 5.9883369) with tilt (-9.0571454e-05 -0.35161226 -5.0673541e-05) triclinic box = (-8.3846829 -7.4437139 -5.9883369) to (8.3846829 7.4437139 5.9883369) with tilt (-9.0571454e-05 -0.35161226 -5.0686219e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291992 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020452043 estimated relative force accuracy = 6.1590719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.011507243 -3.8216357 -1792.503 1479.3751 -139.25721 3.982536 -2650.9323 2.8013424 -88.129014 -1769.0629 1460.0297 -137.43618 3.9304574 -2616.2668 2.7647099 Loop time of 3.5e-07 on 1 procs for 0 steps with 216 atoms 285.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 148.82310878396532416 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3867801452605004187 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3867801452605004187 8.3867801452605004187 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3867801452605004187 8.3867801452605004187 y final -7.4455757931696338048 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3867801452605004187 8.3867801452605004187 y final -7.4455757931696338048 7.4455757931696338048 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3867801452605004187 8.3867801452605004187 y final -7.4455757931696338048 7.4455757931696338048 z final -5.9898347273081089526 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3867801452605004187 8.3867801452605004187 y final -7.4455757931696338048 7.4455757931696338048 z final -5.9898347273081089526 5.9898347273081089526 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3867801452605004187 8.3867801452605004187 y final -7.4455757931696338048 7.4455757931696338048 z final -5.9898347273081089526 5.9898347273081089526 xy final -9.0594108166159914618e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3867801452605004187 8.3867801452605004187 y final -7.4455757931696338048 7.4455757931696338048 z final -5.9898347273081089526 5.9898347273081089526 xy final -9.0594108166159914618e-05 xz final -0.35170020932126244695 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3867801452605004187 8.3867801452605004187 y final -7.4455757931696338048 7.4455757931696338048 z final -5.9898347273081089526 5.9898347273081089526 xy final -9.0594108166159914618e-05 xz final -0.35170020932126244695 yz final -5.0698896902355866537e-05 remap Changing box ... triclinic box = (-8.3867801 -7.4437139 -5.9883369) to (8.3867801 7.4437139 5.9883369) with tilt (-9.0571454e-05 -0.35161226 -5.0686219e-05) triclinic box = (-8.3867801 -7.4455758 -5.9883369) to (8.3867801 7.4455758 5.9883369) with tilt (-9.0571454e-05 -0.35161226 -5.0686219e-05) triclinic box = (-8.3867801 -7.4455758 -5.9898347) to (8.3867801 7.4455758 5.9898347) with tilt (-9.0571454e-05 -0.35161226 -5.0686219e-05) triclinic box = (-8.3867801 -7.4455758 -5.9898347) to (8.3867801 7.4455758 5.9898347) with tilt (-9.0594108e-05 -0.35161226 -5.0686219e-05) triclinic box = (-8.3867801 -7.4455758 -5.9898347) to (8.3867801 7.4455758 5.9898347) with tilt (-9.0594108e-05 -0.35170021 -5.0686219e-05) triclinic box = (-8.3867801 -7.4455758 -5.9898347) to (8.3867801 7.4455758 5.9898347) with tilt (-9.0594108e-05 -0.35170021 -5.0698897e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197972 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020465932 estimated relative force accuracy = 6.1632548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.0058820769 -3.8216301 -2539.9951 733.61421 -885.37281 3.9855685 -2653.1214 2.8037289 -88.128884 -2506.7803 724.02094 -873.79503 3.9334503 -2618.4273 2.7670652 Loop time of 3.4e-07 on 1 procs for 0 steps with 216 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90288 ave 90288 max 90288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90288 Ave neighs/atom = 418 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3888773646016510099 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3888773646016510099 8.3888773646016510099 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3888773646016510099 8.3888773646016510099 y final -7.4474376525827796769 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3888773646016510099 8.3888773646016510099 y final -7.4474376525827796769 7.4474376525827796769 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3888773646016510099 8.3888773646016510099 y final -7.4474376525827796769 7.4474376525827796769 z final -5.9913325604482210451 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3888773646016510099 8.3888773646016510099 y final -7.4474376525827796769 7.4474376525827796769 z final -5.9913325604482210451 5.9913325604482210451 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3888773646016510099 8.3888773646016510099 y final -7.4474376525827796769 7.4474376525827796769 z final -5.9913325604482210451 5.9913325604482210451 xy final -9.0616762356749100426e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3888773646016510099 8.3888773646016510099 y final -7.4474376525827796769 7.4474376525827796769 z final -5.9913325604482210451 5.9913325604482210451 xy final -9.0616762356749100426e-05 xz final -0.35178815636035254411 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3888773646016510099 8.3888773646016510099 y final -7.4474376525827796769 7.4474376525827796769 z final -5.9913325604482210451 5.9913325604482210451 xy final -9.0616762356749100426e-05 xz final -0.35178815636035254411 yz final -5.0711574796054878847e-05 remap Changing box ... triclinic box = (-8.3888774 -7.4455758 -5.9898347) to (8.3888774 7.4455758 5.9898347) with tilt (-9.0594108e-05 -0.35170021 -5.0698897e-05) triclinic box = (-8.3888774 -7.4474377 -5.9898347) to (8.3888774 7.4474377 5.9898347) with tilt (-9.0594108e-05 -0.35170021 -5.0698897e-05) triclinic box = (-8.3888774 -7.4474377 -5.9913326) to (8.3888774 7.4474377 5.9913326) with tilt (-9.0594108e-05 -0.35170021 -5.0698897e-05) triclinic box = (-8.3888774 -7.4474377 -5.9913326) to (8.3888774 7.4474377 5.9913326) with tilt (-9.0616762e-05 -0.35170021 -5.0698897e-05) triclinic box = (-8.3888774 -7.4474377 -5.9913326) to (8.3888774 7.4474377 5.9913326) with tilt (-9.0616762e-05 -0.35178816 -5.0698897e-05) triclinic box = (-8.3888774 -7.4474377 -5.9913326) to (8.3888774 7.4474377 5.9913326) with tilt (-9.0616762e-05 -0.35178816 -5.0711575e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196744 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002047983 estimated relative force accuracy = 6.1674401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.00077166148 -3.8216184 -3286.107 -11.841684 -1630.5748 3.9840266 -2654.5421 2.8030132 -88.128615 -3243.1354 -11.686833 -1609.2522 3.9319286 -2619.8293 2.7663589 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90216 Ave neighs/atom = 417.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3909745839428016012 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3909745839428016012 8.3909745839428016012 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3909745839428016012 8.3909745839428016012 y final -7.4492995119959264372 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3909745839428016012 8.3909745839428016012 y final -7.4492995119959264372 7.4492995119959264372 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3909745839428016012 8.3909745839428016012 y final -7.4492995119959264372 7.4492995119959264372 z final -5.9928303935883340259 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3909745839428016012 8.3909745839428016012 y final -7.4492995119959264372 7.4492995119959264372 z final -5.9928303935883340259 5.9928303935883340259 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3909745839428016012 8.3909745839428016012 y final -7.4492995119959264372 7.4492995119959264372 z final -5.9928303935883340259 5.9928303935883340259 xy final -9.0639416547338299787e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3909745839428016012 8.3909745839428016012 y final -7.4492995119959264372 7.4492995119959264372 z final -5.9928303935883340259 5.9928303935883340259 xy final -9.0639416547338299787e-05 xz final -0.35187610339944264126 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3909745839428016012 8.3909745839428016012 y final -7.4492995119959264372 7.4492995119959264372 z final -5.9928303935883340259 5.9928303935883340259 xy final -9.0639416547338299787e-05 xz final -0.35187610339944264126 yz final -5.0724252689753897934e-05 remap Changing box ... triclinic box = (-8.3909746 -7.4474377 -5.9913326) to (8.3909746 7.4474377 5.9913326) with tilt (-9.0616762e-05 -0.35178816 -5.0711575e-05) triclinic box = (-8.3909746 -7.4492995 -5.9913326) to (8.3909746 7.4492995 5.9913326) with tilt (-9.0616762e-05 -0.35178816 -5.0711575e-05) triclinic box = (-8.3909746 -7.4492995 -5.9928304) to (8.3909746 7.4492995 5.9928304) with tilt (-9.0616762e-05 -0.35178816 -5.0711575e-05) triclinic box = (-8.3909746 -7.4492995 -5.9928304) to (8.3909746 7.4492995 5.9928304) with tilt (-9.0639417e-05 -0.35178816 -5.0711575e-05) triclinic box = (-8.3909746 -7.4492995 -5.9928304) to (8.3909746 7.4492995 5.9928304) with tilt (-9.0639417e-05 -0.3518761 -5.0711575e-05) triclinic box = (-8.3909746 -7.4492995 -5.9928304) to (8.3909746 7.4492995 5.9928304) with tilt (-9.0639417e-05 -0.3518761 -5.0724253e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29195515 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020493737 estimated relative force accuracy = 6.1716279e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.0053653578 -3.821604 -4032.5028 -756.54792 -2376.0648 3.9870726 -2655.984 2.8048071 -88.128283 -3979.7709 -746.65475 -2344.9936 3.9349347 -2621.2524 2.7681294 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90144 ave 90144 max 90144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90144 Ave neighs/atom = 417.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3930718032839521925 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3930718032839521925 8.3930718032839521925 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3930718032839521925 8.3930718032839521925 y final -7.4511613714090705329 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3930718032839521925 8.3930718032839521925 y final -7.4511613714090705329 7.4511613714090705329 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3930718032839521925 8.3930718032839521925 y final -7.4511613714090705329 7.4511613714090705329 z final -5.9943282267284452303 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3930718032839521925 8.3930718032839521925 y final -7.4511613714090705329 7.4511613714090705329 z final -5.9943282267284452303 5.9943282267284452303 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3930718032839521925 8.3930718032839521925 y final -7.4511613714090705329 7.4511613714090705329 z final -5.9943282267284452303 5.9943282267284452303 xy final -9.0662070737927472042e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3930718032839521925 8.3930718032839521925 y final -7.4511613714090705329 7.4511613714090705329 z final -5.9943282267284452303 5.9943282267284452303 xy final -9.0662070737927472042e-05 xz final -0.35196405043853268291 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3930718032839521925 8.3930718032839521925 y final -7.4511613714090705329 7.4511613714090705329 z final -5.9943282267284452303 5.9943282267284452303 xy final -9.0662070737927472042e-05 xz final -0.35196405043853268291 yz final -5.0736930583452903467e-05 remap Changing box ... triclinic box = (-8.3930718 -7.4492995 -5.9928304) to (8.3930718 7.4492995 5.9928304) with tilt (-9.0639417e-05 -0.3518761 -5.0724253e-05) triclinic box = (-8.3930718 -7.4511614 -5.9928304) to (8.3930718 7.4511614 5.9928304) with tilt (-9.0639417e-05 -0.3518761 -5.0724253e-05) triclinic box = (-8.3930718 -7.4511614 -5.9943282) to (8.3930718 7.4511614 5.9943282) with tilt (-9.0639417e-05 -0.3518761 -5.0724253e-05) triclinic box = (-8.3930718 -7.4511614 -5.9943282) to (8.3930718 7.4511614 5.9943282) with tilt (-9.0662071e-05 -0.3518761 -5.0724253e-05) triclinic box = (-8.3930718 -7.4511614 -5.9943282) to (8.3930718 7.4511614 5.9943282) with tilt (-9.0662071e-05 -0.35196405 -5.0724253e-05) triclinic box = (-8.3930718 -7.4511614 -5.9943282) to (8.3930718 7.4511614 5.9943282) with tilt (-9.0662071e-05 -0.35196405 -5.0736931e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194287 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020507651 estimated relative force accuracy = 6.1758182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.010991999 -3.8215864 -4778.4165 -1500.6952 -3121.1506 3.9884982 -2657.2973 2.8053988 -88.127876 -4715.9304 -1481.071 -3080.3361 3.9363416 -2622.5485 2.7687134 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3951690226251027838 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3951690226251027838 8.3951690226251027838 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3951690226251027838 8.3951690226251027838 y final -7.4530232308222172932 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3951690226251027838 8.3951690226251027838 y final -7.4530232308222172932 7.4530232308222172932 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3951690226251027838 8.3951690226251027838 y final -7.4530232308222172932 7.4530232308222172932 z final -5.9958260598685573228 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3951690226251027838 8.3951690226251027838 y final -7.4530232308222172932 7.4530232308222172932 z final -5.9958260598685573228 5.9958260598685573228 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3951690226251027838 8.3951690226251027838 y final -7.4530232308222172932 7.4530232308222172932 z final -5.9958260598685573228 5.9958260598685573228 xy final -9.0684724928516671403e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3951690226251027838 8.3951690226251027838 y final -7.4530232308222172932 7.4530232308222172932 z final -5.9958260598685573228 5.9958260598685573228 xy final -9.0684724928516671403e-05 xz final -0.35205199747762283558 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3951690226251027838 8.3951690226251027838 y final -7.4530232308222172932 7.4530232308222172932 z final -5.9958260598685573228 5.9958260598685573228 xy final -9.0684724928516671403e-05 xz final -0.35205199747762283558 yz final -5.0749608477151922554e-05 remap Changing box ... triclinic box = (-8.395169 -7.4511614 -5.9943282) to (8.395169 7.4511614 5.9943282) with tilt (-9.0662071e-05 -0.35196405 -5.0736931e-05) triclinic box = (-8.395169 -7.4530232 -5.9943282) to (8.395169 7.4530232 5.9943282) with tilt (-9.0662071e-05 -0.35196405 -5.0736931e-05) triclinic box = (-8.395169 -7.4530232 -5.9958261) to (8.395169 7.4530232 5.9958261) with tilt (-9.0662071e-05 -0.35196405 -5.0736931e-05) triclinic box = (-8.395169 -7.4530232 -5.9958261) to (8.395169 7.4530232 5.9958261) with tilt (-9.0684725e-05 -0.35196405 -5.0736931e-05) triclinic box = (-8.395169 -7.4530232 -5.9958261) to (8.395169 7.4530232 5.9958261) with tilt (-9.0684725e-05 -0.352052 -5.0736931e-05) triclinic box = (-8.395169 -7.4530232 -5.9958261) to (8.395169 7.4530232 5.9958261) with tilt (-9.0684725e-05 -0.352052 -5.0749608e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193059 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020521574 estimated relative force accuracy = 6.180011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.016618252 -3.8215638 -5523.5896 -2244.0925 -3865.4762 3.9887688 -2658.6412 2.8064877 -88.127355 -5451.3591 -2214.7471 -3814.9284 3.9366088 -2623.8749 2.769788 Loop time of 3.41e-07 on 1 procs for 0 steps with 216 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3972662419662515987 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3972662419662515987 8.3972662419662515987 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3972662419662515987 8.3972662419662515987 y final -7.454885090235361389 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3972662419662515987 8.3972662419662515987 y final -7.454885090235361389 7.454885090235361389 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3972662419662515987 8.3972662419662515987 y final -7.454885090235361389 7.454885090235361389 z final -5.9973238930086685272 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3972662419662515987 8.3972662419662515987 y final -7.454885090235361389 7.454885090235361389 z final -5.9973238930086685272 5.9973238930086685272 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3972662419662515987 8.3972662419662515987 y final -7.454885090235361389 7.454885090235361389 z final -5.9973238930086685272 5.9973238930086685272 xy final -9.0707379119105843658e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3972662419662515987 8.3972662419662515987 y final -7.454885090235361389 7.454885090235361389 z final -5.9973238930086685272 5.9973238930086685272 xy final -9.0707379119105843658e-05 xz final -0.35213994451671287722 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3972662419662515987 8.3972662419662515987 y final -7.454885090235361389 7.454885090235361389 z final -5.9973238930086685272 5.9973238930086685272 xy final -9.0707379119105843658e-05 xz final -0.35213994451671287722 yz final -5.0762286370850928088e-05 remap Changing box ... triclinic box = (-8.3972662 -7.4530232 -5.9958261) to (8.3972662 7.4530232 5.9958261) with tilt (-9.0684725e-05 -0.352052 -5.0749608e-05) triclinic box = (-8.3972662 -7.4548851 -5.9958261) to (8.3972662 7.4548851 5.9958261) with tilt (-9.0684725e-05 -0.352052 -5.0749608e-05) triclinic box = (-8.3972662 -7.4548851 -5.9973239) to (8.3972662 7.4548851 5.9973239) with tilt (-9.0684725e-05 -0.352052 -5.0749608e-05) triclinic box = (-8.3972662 -7.4548851 -5.9973239) to (8.3972662 7.4548851 5.9973239) with tilt (-9.0707379e-05 -0.352052 -5.0749608e-05) triclinic box = (-8.3972662 -7.4548851 -5.9973239) to (8.3972662 7.4548851 5.9973239) with tilt (-9.0707379e-05 -0.35213994 -5.0749608e-05) triclinic box = (-8.3972662 -7.4548851 -5.9973239) to (8.3972662 7.4548851 5.9973239) with tilt (-9.0707379e-05 -0.35213994 -5.0762286e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191831 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020535505 estimated relative force accuracy = 6.1842063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.022244471 -3.8215345 -6267.7623 -2986.6284 -4608.666 3.9901095 -2660.1944 2.8074309 -88.126679 -6185.8004 -2947.5731 -4548.3997 3.9379319 -2625.4077 2.7707189 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.39936346130740219 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.39936346130740219 8.39936346130740219 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.39936346130740219 8.39936346130740219 y final -7.4567469496485081493 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.39936346130740219 8.39936346130740219 y final -7.4567469496485081493 7.4567469496485081493 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.39936346130740219 8.39936346130740219 y final -7.4567469496485081493 7.4567469496485081493 z final -5.998821726148781508 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.39936346130740219 8.39936346130740219 y final -7.4567469496485081493 7.4567469496485081493 z final -5.998821726148781508 5.998821726148781508 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.39936346130740219 8.39936346130740219 y final -7.4567469496485081493 7.4567469496485081493 z final -5.998821726148781508 5.998821726148781508 xy final -9.0730033309695029466e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.39936346130740219 8.39936346130740219 y final -7.4567469496485081493 7.4567469496485081493 z final -5.998821726148781508 5.998821726148781508 xy final -9.0730033309695029466e-05 xz final -0.35222789155580297438 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.39936346130740219 8.39936346130740219 y final -7.4567469496485081493 7.4567469496485081493 z final -5.998821726148781508 5.998821726148781508 xy final -9.0730033309695029466e-05 xz final -0.35222789155580297438 yz final -5.0774964264549947175e-05 remap Changing box ... triclinic box = (-8.3993635 -7.4548851 -5.9973239) to (8.3993635 7.4548851 5.9973239) with tilt (-9.0707379e-05 -0.35213994 -5.0762286e-05) triclinic box = (-8.3993635 -7.4567469 -5.9973239) to (8.3993635 7.4567469 5.9973239) with tilt (-9.0707379e-05 -0.35213994 -5.0762286e-05) triclinic box = (-8.3993635 -7.4567469 -5.9988217) to (8.3993635 7.4567469 5.9988217) with tilt (-9.0707379e-05 -0.35213994 -5.0762286e-05) triclinic box = (-8.3993635 -7.4567469 -5.9988217) to (8.3993635 7.4567469 5.9988217) with tilt (-9.0730033e-05 -0.35213994 -5.0762286e-05) triclinic box = (-8.3993635 -7.4567469 -5.9988217) to (8.3993635 7.4567469 5.9988217) with tilt (-9.0730033e-05 -0.35222789 -5.0762286e-05) triclinic box = (-8.3993635 -7.4567469 -5.9988217) to (8.3993635 7.4567469 5.9988217) with tilt (-9.0730033e-05 -0.35222789 -5.0774964e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190603 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020549444 estimated relative force accuracy = 6.188404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.027873184 -3.8214843 -7007.2638 -3728.5601 -5346.5134 3.9912379 -2662.79 2.8079297 -88.125523 -6915.6316 -3679.8027 -5276.5985 3.9390456 -2627.9694 2.7712112 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4014606806485545576 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4014606806485545576 8.4014606806485545576 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4014606806485545576 8.4014606806485545576 y final -7.4586088090616540214 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4014606806485545576 8.4014606806485545576 y final -7.4586088090616540214 7.4586088090616540214 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4014606806485545576 8.4014606806485545576 y final -7.4586088090616540214 7.4586088090616540214 z final -6.0003195592888936005 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4014606806485545576 8.4014606806485545576 y final -7.4586088090616540214 7.4586088090616540214 z final -6.0003195592888936005 6.0003195592888936005 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4014606806485545576 8.4014606806485545576 y final -7.4586088090616540214 7.4586088090616540214 z final -6.0003195592888936005 6.0003195592888936005 xy final -9.0752687500284228827e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4014606806485545576 8.4014606806485545576 y final -7.4586088090616540214 7.4586088090616540214 z final -6.0003195592888936005 6.0003195592888936005 xy final -9.0752687500284228827e-05 xz final -0.35231583859489307153 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4014606806485545576 8.4014606806485545576 y final -7.4586088090616540214 7.4586088090616540214 z final -6.0003195592888936005 6.0003195592888936005 xy final -9.0752687500284228827e-05 xz final -0.35231583859489307153 yz final -5.0787642158248966261e-05 remap Changing box ... triclinic box = (-8.4014607 -7.4567469 -5.9988217) to (8.4014607 7.4567469 5.9988217) with tilt (-9.0730033e-05 -0.35222789 -5.0774964e-05) triclinic box = (-8.4014607 -7.4586088 -5.9988217) to (8.4014607 7.4586088 5.9988217) with tilt (-9.0730033e-05 -0.35222789 -5.0774964e-05) triclinic box = (-8.4014607 -7.4586088 -6.0003196) to (8.4014607 7.4586088 6.0003196) with tilt (-9.0730033e-05 -0.35222789 -5.0774964e-05) triclinic box = (-8.4014607 -7.4586088 -6.0003196) to (8.4014607 7.4586088 6.0003196) with tilt (-9.0752688e-05 -0.35222789 -5.0774964e-05) triclinic box = (-8.4014607 -7.4586088 -6.0003196) to (8.4014607 7.4586088 6.0003196) with tilt (-9.0752688e-05 -0.35231584 -5.0774964e-05) triclinic box = (-8.4014607 -7.4586088 -6.0003196) to (8.4014607 7.4586088 6.0003196) with tilt (-9.0752688e-05 -0.35231584 -5.0787642e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189375 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020563391 estimated relative force accuracy = 6.1926042e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.033500365 -3.8214465 -7750.2827 -4469.2279 -6088.7043 3.9934176 -2664.1053 2.8089198 -88.12465 -7648.9343 -4410.785 -6009.084 3.9411967 -2629.2676 2.7721883 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4035578999897033725 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4035578999897033725 8.4035578999897033725 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4035578999897033725 8.4035578999897033725 y final -7.4604706684747990053 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4035578999897033725 8.4035578999897033725 y final -7.4604706684747990053 7.4604706684747990053 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4035578999897033725 8.4035578999897033725 y final -7.4604706684747990053 7.4604706684747990053 z final -6.0018173924290048049 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4035578999897033725 8.4035578999897033725 y final -7.4604706684747990053 7.4604706684747990053 z final -6.0018173924290048049 6.0018173924290048049 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4035578999897033725 8.4035578999897033725 y final -7.4604706684747990053 7.4604706684747990053 z final -6.0018173924290048049 6.0018173924290048049 xy final -9.0775341690873401082e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4035578999897033725 8.4035578999897033725 y final -7.4604706684747990053 7.4604706684747990053 z final -6.0018173924290048049 6.0018173924290048049 xy final -9.0775341690873401082e-05 xz final -0.35240378563398311318 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4035578999897033725 8.4035578999897033725 y final -7.4604706684747990053 7.4604706684747990053 z final -6.0018173924290048049 6.0018173924290048049 xy final -9.0775341690873401082e-05 xz final -0.35240378563398311318 yz final -5.0800320051947971795e-05 remap Changing box ... triclinic box = (-8.4035579 -7.4586088 -6.0003196) to (8.4035579 7.4586088 6.0003196) with tilt (-9.0752688e-05 -0.35231584 -5.0787642e-05) triclinic box = (-8.4035579 -7.4604707 -6.0003196) to (8.4035579 7.4604707 6.0003196) with tilt (-9.0752688e-05 -0.35231584 -5.0787642e-05) triclinic box = (-8.4035579 -7.4604707 -6.0018174) to (8.4035579 7.4604707 6.0018174) with tilt (-9.0752688e-05 -0.35231584 -5.0787642e-05) triclinic box = (-8.4035579 -7.4604707 -6.0018174) to (8.4035579 7.4604707 6.0018174) with tilt (-9.0775342e-05 -0.35231584 -5.0787642e-05) triclinic box = (-8.4035579 -7.4604707 -6.0018174) to (8.4035579 7.4604707 6.0018174) with tilt (-9.0775342e-05 -0.35240379 -5.0787642e-05) triclinic box = (-8.4035579 -7.4604707 -6.0018174) to (8.4035579 7.4604707 6.0018174) with tilt (-9.0775342e-05 -0.35240379 -5.080032e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188147 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020577347 estimated relative force accuracy = 6.196807e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.039124825 -3.8213952 -8488.2784 -5209.0504 -6827.6586 3.9941844 -2662.6153 2.809199 -88.123468 -8377.2795 -5140.9331 -6738.3752 3.9419535 -2627.7969 2.7724639 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4056551193308539638 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4056551193308539638 8.4056551193308539638 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4056551193308539638 8.4056551193308539638 y final -7.4623325278879448774 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4056551193308539638 8.4056551193308539638 y final -7.4623325278879448774 7.4623325278879448774 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4056551193308539638 8.4056551193308539638 y final -7.4623325278879448774 7.4623325278879448774 z final -6.0033152255691177857 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4056551193308539638 8.4056551193308539638 y final -7.4623325278879448774 7.4623325278879448774 z final -6.0033152255691177857 6.0033152255691177857 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4056551193308539638 8.4056551193308539638 y final -7.4623325278879448774 7.4623325278879448774 z final -6.0033152255691177857 6.0033152255691177857 xy final -9.0797995881462600443e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4056551193308539638 8.4056551193308539638 y final -7.4623325278879448774 7.4623325278879448774 z final -6.0033152255691177857 6.0033152255691177857 xy final -9.0797995881462600443e-05 xz final -0.35249173267307326585 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4056551193308539638 8.4056551193308539638 y final -7.4623325278879448774 7.4623325278879448774 z final -6.0033152255691177857 6.0033152255691177857 xy final -9.0797995881462600443e-05 xz final -0.35249173267307326585 yz final -5.0812997945646990882e-05 remap Changing box ... triclinic box = (-8.4056551 -7.4604707 -6.0018174) to (8.4056551 7.4604707 6.0018174) with tilt (-9.0775342e-05 -0.35240379 -5.080032e-05) triclinic box = (-8.4056551 -7.4623325 -6.0018174) to (8.4056551 7.4623325 6.0018174) with tilt (-9.0775342e-05 -0.35240379 -5.080032e-05) triclinic box = (-8.4056551 -7.4623325 -6.0033152) to (8.4056551 7.4623325 6.0033152) with tilt (-9.0775342e-05 -0.35240379 -5.080032e-05) triclinic box = (-8.4056551 -7.4623325 -6.0033152) to (8.4056551 7.4623325 6.0033152) with tilt (-9.0797996e-05 -0.35240379 -5.080032e-05) triclinic box = (-8.4056551 -7.4623325 -6.0033152) to (8.4056551 7.4623325 6.0033152) with tilt (-9.0797996e-05 -0.35249173 -5.080032e-05) triclinic box = (-8.4056551 -7.4623325 -6.0033152) to (8.4056551 7.4623325 6.0033152) with tilt (-9.0797996e-05 -0.35249173 -5.0812998e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186919 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020591311 estimated relative force accuracy = 6.2010122e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.044753627 -3.8213479 -9229.7642 -5948.8154 -7568.3364 3.9955516 -2663.9235 2.8108295 -88.122376 -9109.069 -5871.0243 -7469.3673 3.9433028 -2629.0881 2.774073 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4077523386720045551 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4077523386720045551 8.4077523386720045551 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4077523386720045551 8.4077523386720045551 y final -7.4641943873010916377 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4077523386720045551 8.4077523386720045551 y final -7.4641943873010916377 7.4641943873010916377 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4077523386720045551 8.4077523386720045551 y final -7.4641943873010916377 7.4641943873010916377 z final -6.0048130587092298782 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4077523386720045551 8.4077523386720045551 y final -7.4641943873010916377 7.4641943873010916377 z final -6.0048130587092298782 6.0048130587092298782 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4077523386720045551 8.4077523386720045551 y final -7.4641943873010916377 7.4641943873010916377 z final -6.0048130587092298782 6.0048130587092298782 xy final -9.0820650072051799804e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4077523386720045551 8.4077523386720045551 y final -7.4641943873010916377 7.4641943873010916377 z final -6.0048130587092298782 6.0048130587092298782 xy final -9.0820650072051799804e-05 xz final -0.352579679712163363 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4077523386720045551 8.4077523386720045551 y final -7.4641943873010916377 7.4641943873010916377 z final -6.0048130587092298782 6.0048130587092298782 xy final -9.0820650072051799804e-05 xz final -0.352579679712163363 yz final -5.0825675839346009968e-05 remap Changing box ... triclinic box = (-8.4077523 -7.4623325 -6.0033152) to (8.4077523 7.4623325 6.0033152) with tilt (-9.0797996e-05 -0.35249173 -5.0812998e-05) triclinic box = (-8.4077523 -7.4641944 -6.0033152) to (8.4077523 7.4641944 6.0033152) with tilt (-9.0797996e-05 -0.35249173 -5.0812998e-05) triclinic box = (-8.4077523 -7.4641944 -6.0048131) to (8.4077523 7.4641944 6.0048131) with tilt (-9.0797996e-05 -0.35249173 -5.0812998e-05) triclinic box = (-8.4077523 -7.4641944 -6.0048131) to (8.4077523 7.4641944 6.0048131) with tilt (-9.082065e-05 -0.35249173 -5.0812998e-05) triclinic box = (-8.4077523 -7.4641944 -6.0048131) to (8.4077523 7.4641944 6.0048131) with tilt (-9.082065e-05 -0.35257968 -5.0812998e-05) triclinic box = (-8.4077523 -7.4641944 -6.0048131) to (8.4077523 7.4641944 6.0048131) with tilt (-9.082065e-05 -0.35257968 -5.0825676e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185691 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020605283 estimated relative force accuracy = 6.2052198e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.050382445 -3.8212967 -9970.6613 -6687.8677 -8308.4182 3.9975143 -2665.2236 2.8116156 -88.121197 -9840.2777 -6600.4123 -8199.7713 3.9452398 -2630.3711 2.7748489 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89694 ave 89694 max 89694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89694 Ave neighs/atom = 415.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4098495580131551463 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4098495580131551463 8.4098495580131551463 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4098495580131551463 8.4098495580131551463 y final -7.4660562467142366216 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4098495580131551463 8.4098495580131551463 y final -7.4660562467142366216 7.4660562467142366216 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4098495580131551463 8.4098495580131551463 y final -7.4660562467142366216 7.4660562467142366216 z final -6.0063108918493410826 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4098495580131551463 8.4098495580131551463 y final -7.4660562467142366216 7.4660562467142366216 z final -6.0063108918493410826 6.0063108918493410826 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4098495580131551463 8.4098495580131551463 y final -7.4660562467142366216 7.4660562467142366216 z final -6.0063108918493410826 6.0063108918493410826 xy final -9.0843304262640972059e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4098495580131551463 8.4098495580131551463 y final -7.4660562467142366216 7.4660562467142366216 z final -6.0063108918493410826 6.0063108918493410826 xy final -9.0843304262640972059e-05 xz final -0.35266762675125340465 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4098495580131551463 8.4098495580131551463 y final -7.4660562467142366216 7.4660562467142366216 z final -6.0063108918493410826 6.0063108918493410826 xy final -9.0843304262640972059e-05 xz final -0.35266762675125340465 yz final -5.0838353733045015502e-05 remap Changing box ... triclinic box = (-8.4098496 -7.4641944 -6.0048131) to (8.4098496 7.4641944 6.0048131) with tilt (-9.082065e-05 -0.35257968 -5.0825676e-05) triclinic box = (-8.4098496 -7.4660562 -6.0048131) to (8.4098496 7.4660562 6.0048131) with tilt (-9.082065e-05 -0.35257968 -5.0825676e-05) triclinic box = (-8.4098496 -7.4660562 -6.0063109) to (8.4098496 7.4660562 6.0063109) with tilt (-9.082065e-05 -0.35257968 -5.0825676e-05) triclinic box = (-8.4098496 -7.4660562 -6.0063109) to (8.4098496 7.4660562 6.0063109) with tilt (-9.0843304e-05 -0.35257968 -5.0825676e-05) triclinic box = (-8.4098496 -7.4660562 -6.0063109) to (8.4098496 7.4660562 6.0063109) with tilt (-9.0843304e-05 -0.35266763 -5.0825676e-05) triclinic box = (-8.4098496 -7.4660562 -6.0063109) to (8.4098496 7.4660562 6.0063109) with tilt (-9.0843304e-05 -0.35266763 -5.0838354e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184464 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020619264 estimated relative force accuracy = 6.20943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.056015632 -3.8212369 -10709.753 -7425.7971 -9046.5498 3.9964191 -2666.7097 2.8117961 -88.119816 -10569.705 -7328.6919 -8928.2505 3.944159 -2631.8378 2.775027 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89640 ave 89640 max 89640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89640 Ave neighs/atom = 415 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4119467773543057376 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4119467773543057376 8.4119467773543057376 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4119467773543057376 8.4119467773543057376 y final -7.4679181061273824938 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4119467773543057376 8.4119467773543057376 y final -7.4679181061273824938 7.4679181061273824938 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4119467773543057376 8.4119467773543057376 y final -7.4679181061273824938 7.4679181061273824938 z final -6.0078087249894540633 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4119467773543057376 8.4119467773543057376 y final -7.4679181061273824938 7.4679181061273824938 z final -6.0078087249894540633 6.0078087249894540633 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4119467773543057376 8.4119467773543057376 y final -7.4679181061273824938 7.4679181061273824938 z final -6.0078087249894540633 6.0078087249894540633 xy final -9.0865958453230157867e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4119467773543057376 8.4119467773543057376 y final -7.4679181061273824938 7.4679181061273824938 z final -6.0078087249894540633 6.0078087249894540633 xy final -9.0865958453230157867e-05 xz final -0.35275557379034350181 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4119467773543057376 8.4119467773543057376 y final -7.4679181061273824938 7.4679181061273824938 z final -6.0078087249894540633 6.0078087249894540633 xy final -9.0865958453230157867e-05 xz final -0.35275557379034350181 yz final -5.0851031626744034589e-05 remap Changing box ... triclinic box = (-8.4119468 -7.4660562 -6.0063109) to (8.4119468 7.4660562 6.0063109) with tilt (-9.0843304e-05 -0.35266763 -5.0838354e-05) triclinic box = (-8.4119468 -7.4679181 -6.0063109) to (8.4119468 7.4679181 6.0063109) with tilt (-9.0843304e-05 -0.35266763 -5.0838354e-05) triclinic box = (-8.4119468 -7.4679181 -6.0078087) to (8.4119468 7.4679181 6.0078087) with tilt (-9.0843304e-05 -0.35266763 -5.0838354e-05) triclinic box = (-8.4119468 -7.4679181 -6.0078087) to (8.4119468 7.4679181 6.0078087) with tilt (-9.0865958e-05 -0.35266763 -5.0838354e-05) triclinic box = (-8.4119468 -7.4679181 -6.0078087) to (8.4119468 7.4679181 6.0078087) with tilt (-9.0865958e-05 -0.35275557 -5.0838354e-05) triclinic box = (-8.4119468 -7.4679181 -6.0078087) to (8.4119468 7.4679181 6.0078087) with tilt (-9.0865958e-05 -0.35275557 -5.0851032e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183236 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020633252 estimated relative force accuracy = 6.2136426e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.061645229 -3.8211719 -11447.88 -8163.2273 -9783.9932 3.9990083 -2667.8288 2.8133114 -88.118319 -11298.179 -8056.4789 -9656.0505 3.9467144 -2632.9423 2.7765224 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89568 ave 89568 max 89568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89568 Ave neighs/atom = 414.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4140439966954545525 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4140439966954545525 8.4140439966954545525 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4140439966954545525 8.4140439966954545525 y final -7.4697799655405274777 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4140439966954545525 8.4140439966954545525 y final -7.4697799655405274777 7.4697799655405274777 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4140439966954545525 8.4140439966954545525 y final -7.4697799655405274777 7.4697799655405274777 z final -6.0093065581295652677 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4140439966954545525 8.4140439966954545525 y final -7.4697799655405274777 7.4697799655405274777 z final -6.0093065581295652677 6.0093065581295652677 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4140439966954545525 8.4140439966954545525 y final -7.4697799655405274777 7.4697799655405274777 z final -6.0093065581295652677 6.0093065581295652677 xy final -9.0888612643819343675e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4140439966954545525 8.4140439966954545525 y final -7.4697799655405274777 7.4697799655405274777 z final -6.0093065581295652677 6.0093065581295652677 xy final -9.0888612643819343675e-05 xz final -0.35284352082943354345 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4140439966954545525 8.4140439966954545525 y final -7.4697799655405274777 7.4697799655405274777 z final -6.0093065581295652677 6.0093065581295652677 xy final -9.0888612643819343675e-05 xz final -0.35284352082943354345 yz final -5.0863709520443040123e-05 remap Changing box ... triclinic box = (-8.414044 -7.4679181 -6.0078087) to (8.414044 7.4679181 6.0078087) with tilt (-9.0865958e-05 -0.35275557 -5.0851032e-05) triclinic box = (-8.414044 -7.46978 -6.0078087) to (8.414044 7.46978 6.0078087) with tilt (-9.0865958e-05 -0.35275557 -5.0851032e-05) triclinic box = (-8.414044 -7.46978 -6.0093066) to (8.414044 7.46978 6.0093066) with tilt (-9.0865958e-05 -0.35275557 -5.0851032e-05) triclinic box = (-8.414044 -7.46978 -6.0093066) to (8.414044 7.46978 6.0093066) with tilt (-9.0888613e-05 -0.35275557 -5.0851032e-05) triclinic box = (-8.414044 -7.46978 -6.0093066) to (8.414044 7.46978 6.0093066) with tilt (-9.0888613e-05 -0.35284352 -5.0851032e-05) triclinic box = (-8.414044 -7.46978 -6.0093066) to (8.414044 7.46978 6.0093066) with tilt (-9.0888613e-05 -0.35284352 -5.086371e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182008 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020647249 estimated relative force accuracy = 6.2178578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.067275246 -3.8211032 -12185.154 -8899.989 -10521.058 4.0000347 -2668.1712 2.8143444 -88.116733 -12025.812 -8783.6062 -10383.477 3.9477273 -2633.2803 2.777542 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89568 ave 89568 max 89568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89568 Ave neighs/atom = 414.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4161412160366069202 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4161412160366069202 8.4161412160366069202 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4161412160366069202 8.4161412160366069202 y final -7.4716418249536733498 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4161412160366069202 8.4161412160366069202 y final -7.4716418249536733498 7.4716418249536733498 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4161412160366069202 8.4161412160366069202 y final -7.4716418249536733498 7.4716418249536733498 z final -6.0108043912696773603 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4161412160366069202 8.4161412160366069202 y final -7.4716418249536733498 7.4716418249536733498 z final -6.0108043912696773603 6.0108043912696773603 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4161412160366069202 8.4161412160366069202 y final -7.4716418249536733498 7.4716418249536733498 z final -6.0108043912696773603 6.0108043912696773603 xy final -9.0911266834408529483e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4161412160366069202 8.4161412160366069202 y final -7.4716418249536733498 7.4716418249536733498 z final -6.0108043912696773603 6.0108043912696773603 xy final -9.0911266834408529483e-05 xz final -0.35293146786852369612 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4161412160366069202 8.4161412160366069202 y final -7.4716418249536733498 7.4716418249536733498 z final -6.0108043912696773603 6.0108043912696773603 xy final -9.0911266834408529483e-05 xz final -0.35293146786852369612 yz final -5.0876387414142059209e-05 remap Changing box ... triclinic box = (-8.4161412 -7.46978 -6.0093066) to (8.4161412 7.46978 6.0093066) with tilt (-9.0888613e-05 -0.35284352 -5.086371e-05) triclinic box = (-8.4161412 -7.4716418 -6.0093066) to (8.4161412 7.4716418 6.0093066) with tilt (-9.0888613e-05 -0.35284352 -5.086371e-05) triclinic box = (-8.4161412 -7.4716418 -6.0108044) to (8.4161412 7.4716418 6.0108044) with tilt (-9.0888613e-05 -0.35284352 -5.086371e-05) triclinic box = (-8.4161412 -7.4716418 -6.0108044) to (8.4161412 7.4716418 6.0108044) with tilt (-9.0911267e-05 -0.35284352 -5.086371e-05) triclinic box = (-8.4161412 -7.4716418 -6.0108044) to (8.4161412 7.4716418 6.0108044) with tilt (-9.0911267e-05 -0.35293147 -5.086371e-05) triclinic box = (-8.4161412 -7.4716418 -6.0108044) to (8.4161412 7.4716418 6.0108044) with tilt (-9.0911267e-05 -0.35293147 -5.0876387e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180781 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020661254 estimated relative force accuracy = 6.2220754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.07290513 -3.8210317 -12923.075 -9636.1086 -11258.134 4.0007525 -2669.4999 2.8143634 -88.115086 -12754.084 -9510.0998 -11110.915 3.9484357 -2634.5916 2.7775607 Loop time of 3.5e-07 on 1 procs for 0 steps with 216 atoms 285.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89496 ave 89496 max 89496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89496 Ave neighs/atom = 414.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4182384353777575114 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4182384353777575114 8.4182384353777575114 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4182384353777575114 8.4182384353777575114 y final -7.4735036843668201101 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4182384353777575114 8.4182384353777575114 y final -7.4735036843668201101 7.4735036843668201101 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4182384353777575114 8.4182384353777575114 y final -7.4735036843668201101 7.4735036843668201101 z final -6.012302224409790341 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4182384353777575114 8.4182384353777575114 y final -7.4735036843668201101 7.4735036843668201101 z final -6.012302224409790341 6.012302224409790341 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4182384353777575114 8.4182384353777575114 y final -7.4735036843668201101 7.4735036843668201101 z final -6.012302224409790341 6.012302224409790341 xy final -9.0933921024997728844e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4182384353777575114 8.4182384353777575114 y final -7.4735036843668201101 7.4735036843668201101 z final -6.012302224409790341 6.012302224409790341 xy final -9.0933921024997728844e-05 xz final -0.35301941490761379328 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4182384353777575114 8.4182384353777575114 y final -7.4735036843668201101 7.4735036843668201101 z final -6.012302224409790341 6.012302224409790341 xy final -9.0933921024997728844e-05 xz final -0.35301941490761379328 yz final -5.0889065307841071519e-05 remap Changing box ... triclinic box = (-8.4182384 -7.4716418 -6.0108044) to (8.4182384 7.4716418 6.0108044) with tilt (-9.0911267e-05 -0.35293147 -5.0876387e-05) triclinic box = (-8.4182384 -7.4735037 -6.0108044) to (8.4182384 7.4735037 6.0108044) with tilt (-9.0911267e-05 -0.35293147 -5.0876387e-05) triclinic box = (-8.4182384 -7.4735037 -6.0123022) to (8.4182384 7.4735037 6.0123022) with tilt (-9.0911267e-05 -0.35293147 -5.0876387e-05) triclinic box = (-8.4182384 -7.4735037 -6.0123022) to (8.4182384 7.4735037 6.0123022) with tilt (-9.0933921e-05 -0.35293147 -5.0876387e-05) triclinic box = (-8.4182384 -7.4735037 -6.0123022) to (8.4182384 7.4735037 6.0123022) with tilt (-9.0933921e-05 -0.35301941 -5.0876387e-05) triclinic box = (-8.4182384 -7.4735037 -6.0123022) to (8.4182384 7.4735037 6.0123022) with tilt (-9.0933921e-05 -0.35301941 -5.0889065e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179554 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020675268 estimated relative force accuracy = 6.2262955e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.078533783 -3.8209524 -13659.765 -10369.992 -11994.147 4.0028681 -2670.5706 2.8161276 -88.113256 -13481.14 -10234.386 -11837.303 3.9505236 -2635.6483 2.7793019 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89424 ave 89424 max 89424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89424 Ave neighs/atom = 414 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4203356547189063264 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4203356547189063264 8.4203356547189063264 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4203356547189063264 8.4203356547189063264 y final -7.4753655437799642058 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4203356547189063264 8.4203356547189063264 y final -7.4753655437799642058 7.4753655437799642058 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4203356547189063264 8.4203356547189063264 y final -7.4753655437799642058 7.4753655437799642058 z final -6.0138000575499015454 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4203356547189063264 8.4203356547189063264 y final -7.4753655437799642058 7.4753655437799642058 z final -6.0138000575499015454 6.0138000575499015454 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4203356547189063264 8.4203356547189063264 y final -7.4753655437799642058 7.4753655437799642058 z final -6.0138000575499015454 6.0138000575499015454 xy final -9.0956575215586901099e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4203356547189063264 8.4203356547189063264 y final -7.4753655437799642058 7.4753655437799642058 z final -6.0138000575499015454 6.0138000575499015454 xy final -9.0956575215586901099e-05 xz final -0.35310736194670383492 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4203356547189063264 8.4203356547189063264 y final -7.4753655437799642058 7.4753655437799642058 z final -6.0138000575499015454 6.0138000575499015454 xy final -9.0956575215586901099e-05 xz final -0.35310736194670383492 yz final -5.090174320154008383e-05 remap Changing box ... triclinic box = (-8.4203357 -7.4735037 -6.0123022) to (8.4203357 7.4735037 6.0123022) with tilt (-9.0933921e-05 -0.35301941 -5.0889065e-05) triclinic box = (-8.4203357 -7.4753655 -6.0123022) to (8.4203357 7.4753655 6.0123022) with tilt (-9.0933921e-05 -0.35301941 -5.0889065e-05) triclinic box = (-8.4203357 -7.4753655 -6.0138001) to (8.4203357 7.4753655 6.0138001) with tilt (-9.0933921e-05 -0.35301941 -5.0889065e-05) triclinic box = (-8.4203357 -7.4753655 -6.0138001) to (8.4203357 7.4753655 6.0138001) with tilt (-9.0956575e-05 -0.35301941 -5.0889065e-05) triclinic box = (-8.4203357 -7.4753655 -6.0138001) to (8.4203357 7.4753655 6.0138001) with tilt (-9.0956575e-05 -0.35310736 -5.0889065e-05) triclinic box = (-8.4203357 -7.4753655 -6.0138001) to (8.4203357 7.4753655 6.0138001) with tilt (-9.0956575e-05 -0.35310736 -5.0901743e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178326 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020689289 estimated relative force accuracy = 6.2305181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.084164944 -3.8208718 -14396.347 -11104.732 -12729.894 4.0045594 -2671.9089 2.8164849 -88.111397 -14208.09 -10959.519 -12563.429 3.9521929 -2636.9691 2.7796544 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89424 ave 89424 max 89424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89424 Ave neighs/atom = 414 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4224328740600569176 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4224328740600569176 8.4224328740600569176 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4224328740600569176 8.4224328740600569176 y final -7.4772274031931109661 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4224328740600569176 8.4224328740600569176 y final -7.4772274031931109661 7.4772274031931109661 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4224328740600569176 8.4224328740600569176 y final -7.4772274031931109661 7.4772274031931109661 z final -6.015297890690013638 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4224328740600569176 8.4224328740600569176 y final -7.4772274031931109661 7.4772274031931109661 z final -6.015297890690013638 6.015297890690013638 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4224328740600569176 8.4224328740600569176 y final -7.4772274031931109661 7.4772274031931109661 z final -6.015297890690013638 6.015297890690013638 xy final -9.097922940617610046e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4224328740600569176 8.4224328740600569176 y final -7.4772274031931109661 7.4772274031931109661 z final -6.015297890690013638 6.015297890690013638 xy final -9.097922940617610046e-05 xz final -0.35319530898579393208 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4224328740600569176 8.4224328740600569176 y final -7.4772274031931109661 7.4772274031931109661 z final -6.015297890690013638 6.015297890690013638 xy final -9.097922940617610046e-05 xz final -0.35319530898579393208 yz final -5.091442109523909614e-05 remap Changing box ... triclinic box = (-8.4224329 -7.4753655 -6.0138001) to (8.4224329 7.4753655 6.0138001) with tilt (-9.0956575e-05 -0.35310736 -5.0901743e-05) triclinic box = (-8.4224329 -7.4772274 -6.0138001) to (8.4224329 7.4772274 6.0138001) with tilt (-9.0956575e-05 -0.35310736 -5.0901743e-05) triclinic box = (-8.4224329 -7.4772274 -6.0152979) to (8.4224329 7.4772274 6.0152979) with tilt (-9.0956575e-05 -0.35310736 -5.0901743e-05) triclinic box = (-8.4224329 -7.4772274 -6.0152979) to (8.4224329 7.4772274 6.0152979) with tilt (-9.0979229e-05 -0.35310736 -5.0901743e-05) triclinic box = (-8.4224329 -7.4772274 -6.0152979) to (8.4224329 7.4772274 6.0152979) with tilt (-9.0979229e-05 -0.35319531 -5.0901743e-05) triclinic box = (-8.4224329 -7.4772274 -6.0152979) to (8.4224329 7.4772274 6.0152979) with tilt (-9.0979229e-05 -0.35319531 -5.0914421e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29177099 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020703319 estimated relative force accuracy = 6.2347431e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.089791454 -3.8207829 -15130.573 -11838.642 -13463.924 3.9891379 -2672.1966 2.8043081 -88.109347 -14932.715 -11683.831 -13287.86 3.936973 -2637.253 2.7676369 Loop time of 5.11e-07 on 1 procs for 0 steps with 216 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89424 ave 89424 max 89424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89424 Ave neighs/atom = 414 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4245300934012092853 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4245300934012092853 8.4245300934012092853 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4245300934012092853 8.4245300934012092853 y final -7.4790892626062568382 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4245300934012092853 8.4245300934012092853 y final -7.4790892626062568382 7.4790892626062568382 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4245300934012092853 8.4245300934012092853 y final -7.4790892626062568382 7.4790892626062568382 z final -6.0167957238301266187 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4245300934012092853 8.4245300934012092853 y final -7.4790892626062568382 7.4790892626062568382 z final -6.0167957238301266187 6.0167957238301266187 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4245300934012092853 8.4245300934012092853 y final -7.4790892626062568382 7.4790892626062568382 z final -6.0167957238301266187 6.0167957238301266187 xy final -9.1001883596765286268e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4245300934012092853 8.4245300934012092853 y final -7.4790892626062568382 7.4790892626062568382 z final -6.0167957238301266187 6.0167957238301266187 xy final -9.1001883596765286268e-05 xz final -0.35328325602488408474 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4245300934012092853 8.4245300934012092853 y final -7.4790892626062568382 7.4790892626062568382 z final -6.0167957238301266187 6.0167957238301266187 xy final -9.1001883596765286268e-05 xz final -0.35328325602488408474 yz final -5.0927098988938115226e-05 remap Changing box ... triclinic box = (-8.4245301 -7.4772274 -6.0152979) to (8.4245301 7.4772274 6.0152979) with tilt (-9.0979229e-05 -0.35319531 -5.0914421e-05) triclinic box = (-8.4245301 -7.4790893 -6.0152979) to (8.4245301 7.4790893 6.0152979) with tilt (-9.0979229e-05 -0.35319531 -5.0914421e-05) triclinic box = (-8.4245301 -7.4790893 -6.0167957) to (8.4245301 7.4790893 6.0167957) with tilt (-9.0979229e-05 -0.35319531 -5.0914421e-05) triclinic box = (-8.4245301 -7.4790893 -6.0167957) to (8.4245301 7.4790893 6.0167957) with tilt (-9.1001884e-05 -0.35319531 -5.0914421e-05) triclinic box = (-8.4245301 -7.4790893 -6.0167957) to (8.4245301 7.4790893 6.0167957) with tilt (-9.1001884e-05 -0.35328326 -5.0914421e-05) triclinic box = (-8.4245301 -7.4790893 -6.0167957) to (8.4245301 7.4790893 6.0167957) with tilt (-9.1001884e-05 -0.35328326 -5.0927099e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175872 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020717358 estimated relative force accuracy = 6.2389707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.095423546 -3.8206912 -15865.357 -12571.861 -14198.047 4.0061164 -2673.2897 2.8173363 -88.107234 -15657.89 -12407.462 -14012.383 3.9537295 -2638.3319 2.7804947 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89352 ave 89352 max 89352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89352 Ave neighs/atom = 413.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4266273127423581002 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4266273127423581002 8.4266273127423581002 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4266273127423581002 8.4266273127423581002 y final -7.4809511220194018222 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4266273127423581002 8.4266273127423581002 y final -7.4809511220194018222 7.4809511220194018222 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4266273127423581002 8.4266273127423581002 y final -7.4809511220194018222 7.4809511220194018222 z final -6.0182935569702378231 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4266273127423581002 8.4266273127423581002 y final -7.4809511220194018222 7.4809511220194018222 z final -6.0182935569702378231 6.0182935569702378231 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4266273127423581002 8.4266273127423581002 y final -7.4809511220194018222 7.4809511220194018222 z final -6.0182935569702378231 6.0182935569702378231 xy final -9.1024537787354472076e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4266273127423581002 8.4266273127423581002 y final -7.4809511220194018222 7.4809511220194018222 z final -6.0182935569702378231 6.0182935569702378231 xy final -9.1024537787354472076e-05 xz final -0.35337120306397412639 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4266273127423581002 8.4266273127423581002 y final -7.4809511220194018222 7.4809511220194018222 z final -6.0182935569702378231 6.0182935569702378231 xy final -9.1024537787354472076e-05 xz final -0.35337120306397412639 yz final -5.093977688263712076e-05 remap Changing box ... triclinic box = (-8.4266273 -7.4790893 -6.0167957) to (8.4266273 7.4790893 6.0167957) with tilt (-9.1001884e-05 -0.35328326 -5.0927099e-05) triclinic box = (-8.4266273 -7.4809511 -6.0167957) to (8.4266273 7.4809511 6.0167957) with tilt (-9.1001884e-05 -0.35328326 -5.0927099e-05) triclinic box = (-8.4266273 -7.4809511 -6.0182936) to (8.4266273 7.4809511 6.0182936) with tilt (-9.1001884e-05 -0.35328326 -5.0927099e-05) triclinic box = (-8.4266273 -7.4809511 -6.0182936) to (8.4266273 7.4809511 6.0182936) with tilt (-9.1024538e-05 -0.35328326 -5.0927099e-05) triclinic box = (-8.4266273 -7.4809511 -6.0182936) to (8.4266273 7.4809511 6.0182936) with tilt (-9.1024538e-05 -0.3533712 -5.0927099e-05) triclinic box = (-8.4266273 -7.4809511 -6.0182936) to (8.4266273 7.4809511 6.0182936) with tilt (-9.1024538e-05 -0.3533712 -5.0939777e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174645 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020731404 estimated relative force accuracy = 6.2432007e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.10105517 -3.8205956 -16599.722 -13304.495 -14931.564 4.0080754 -2674.6162 2.819788 -88.105027 -16382.652 -13130.516 -14736.308 3.9556629 -2639.6409 2.7829144 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5294 ave 5294 max 5294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89172 ave 89172 max 89172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89172 Ave neighs/atom = 412.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4287245320835086915 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4287245320835086915 8.4287245320835086915 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4287245320835086915 8.4287245320835086915 y final -7.4828129814325476943 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4287245320835086915 8.4287245320835086915 y final -7.4828129814325476943 7.4828129814325476943 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4287245320835086915 8.4287245320835086915 y final -7.4828129814325476943 7.4828129814325476943 z final -6.0197913901103499157 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4287245320835086915 8.4287245320835086915 y final -7.4828129814325476943 7.4828129814325476943 z final -6.0197913901103499157 6.0197913901103499157 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4287245320835086915 8.4287245320835086915 y final -7.4828129814325476943 7.4828129814325476943 z final -6.0197913901103499157 6.0197913901103499157 xy final -9.1047191977943657884e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4287245320835086915 8.4287245320835086915 y final -7.4828129814325476943 7.4828129814325476943 z final -6.0197913901103499157 6.0197913901103499157 xy final -9.1047191977943657884e-05 xz final -0.35345915010306422355 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4287245320835086915 8.4287245320835086915 y final -7.4828129814325476943 7.4828129814325476943 z final -6.0197913901103499157 6.0197913901103499157 xy final -9.1047191977943657884e-05 xz final -0.35345915010306422355 yz final -5.0952454776336139847e-05 remap Changing box ... triclinic box = (-8.4287245 -7.4809511 -6.0182936) to (8.4287245 7.4809511 6.0182936) with tilt (-9.1024538e-05 -0.3533712 -5.0939777e-05) triclinic box = (-8.4287245 -7.482813 -6.0182936) to (8.4287245 7.482813 6.0182936) with tilt (-9.1024538e-05 -0.3533712 -5.0939777e-05) triclinic box = (-8.4287245 -7.482813 -6.0197914) to (8.4287245 7.482813 6.0197914) with tilt (-9.1024538e-05 -0.3533712 -5.0939777e-05) triclinic box = (-8.4287245 -7.482813 -6.0197914) to (8.4287245 7.482813 6.0197914) with tilt (-9.1047192e-05 -0.3533712 -5.0939777e-05) triclinic box = (-8.4287245 -7.482813 -6.0197914) to (8.4287245 7.482813 6.0197914) with tilt (-9.1047192e-05 -0.35345915 -5.0939777e-05) triclinic box = (-8.4287245 -7.482813 -6.0197914) to (8.4287245 7.482813 6.0197914) with tilt (-9.1047192e-05 -0.35345915 -5.0952455e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173418 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020745459 estimated relative force accuracy = 6.2474333e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.10668732 -3.8204958 -17333.456 -14036.385 -15664.43 4.0086023 -2676.0112 2.8202725 -88.102728 -17106.791 -13852.835 -15459.59 3.9561829 -2641.0177 2.7833925 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5258 ave 5258 max 5258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89136 ave 89136 max 89136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89136 Ave neighs/atom = 412.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4308217514246575064 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4308217514246575064 8.4308217514246575064 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4308217514246575064 8.4308217514246575064 y final -7.4846748408456926782 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4308217514246575064 8.4308217514246575064 y final -7.4846748408456926782 7.4846748408456926782 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4308217514246575064 8.4308217514246575064 y final -7.4846748408456926782 7.4846748408456926782 z final -6.0212892232504611201 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4308217514246575064 8.4308217514246575064 y final -7.4846748408456926782 7.4846748408456926782 z final -6.0212892232504611201 6.0212892232504611201 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4308217514246575064 8.4308217514246575064 y final -7.4846748408456926782 7.4846748408456926782 z final -6.0212892232504611201 6.0212892232504611201 xy final -9.106984616853283014e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4308217514246575064 8.4308217514246575064 y final -7.4846748408456926782 7.4846748408456926782 z final -6.0212892232504611201 6.0212892232504611201 xy final -9.106984616853283014e-05 xz final -0.35354709714215426519 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4308217514246575064 8.4308217514246575064 y final -7.4846748408456926782 7.4846748408456926782 z final -6.0212892232504611201 6.0212892232504611201 xy final -9.106984616853283014e-05 xz final -0.35354709714215426519 yz final -5.0965132670035145381e-05 remap Changing box ... triclinic box = (-8.4308218 -7.482813 -6.0197914) to (8.4308218 7.482813 6.0197914) with tilt (-9.1047192e-05 -0.35345915 -5.0952455e-05) triclinic box = (-8.4308218 -7.4846748 -6.0197914) to (8.4308218 7.4846748 6.0197914) with tilt (-9.1047192e-05 -0.35345915 -5.0952455e-05) triclinic box = (-8.4308218 -7.4846748 -6.0212892) to (8.4308218 7.4846748 6.0212892) with tilt (-9.1047192e-05 -0.35345915 -5.0952455e-05) triclinic box = (-8.4308218 -7.4846748 -6.0212892) to (8.4308218 7.4846748 6.0212892) with tilt (-9.1069846e-05 -0.35345915 -5.0952455e-05) triclinic box = (-8.4308218 -7.4846748 -6.0212892) to (8.4308218 7.4846748 6.0212892) with tilt (-9.1069846e-05 -0.3535471 -5.0952455e-05) triclinic box = (-8.4308218 -7.4846748 -6.0212892) to (8.4308218 7.4846748 6.0212892) with tilt (-9.1069846e-05 -0.3535471 -5.0965133e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29172191 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020759522 estimated relative force accuracy = 6.2516683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0.11232245 -3.8203873 -18065.632 -14767.068 -16395.181 4.0098384 -2678.2486 2.8212123 -88.100225 -17829.392 -14573.963 -16180.785 3.9574028 -2643.2259 2.78432 Loop time of 3.41e-07 on 1 procs for 0 steps with 216 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5258 ave 5258 max 5258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89136 ave 89136 max 89136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89136 Ave neighs/atom = 412.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 148.82310878396532416 found at scale 0.99950000000000005507 at step number -2 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 8.3846829259193498274 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 8.3846829259193498274 y final -7.4437139337564888208 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 8.3846829259193498274 y final -7.4437139337564888208 7.4437139337564888208 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 8.3846829259193498274 y final -7.4437139337564888208 7.4437139337564888208 z final -5.98833689416799686 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 8.3846829259193498274 y final -7.4437139337564888208 7.4437139337564888208 z final -5.98833689416799686 5.98833689416799686 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 8.3846829259193498274 y final -7.4437139337564888208 7.4437139337564888208 z final -5.98833689416799686 5.98833689416799686 xy final -9.057145397557072881e-05 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 8.3846829259193498274 y final -7.4437139337564888208 7.4437139337564888208 z final -5.98833689416799686 5.98833689416799686 xy final -9.057145397557072881e-05 xz final -0.3516122622821724053 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3846829259193498274 8.3846829259193498274 y final -7.4437139337564888208 7.4437139337564888208 z final -5.98833689416799686 5.98833689416799686 xy final -9.057145397557072881e-05 xz final -0.3516122622821724053 yz final -5.0686219008656854226e-05 remap Changing box ... triclinic box = (-8.3846829 -7.4846748 -6.0212892) to (8.3846829 7.4846748 6.0212892) with tilt (-9.1069846e-05 -0.3535471 -5.0965133e-05) triclinic box = (-8.3846829 -7.4437139 -6.0212892) to (8.3846829 7.4437139 6.0212892) with tilt (-9.1069846e-05 -0.3535471 -5.0965133e-05) triclinic box = (-8.3846829 -7.4437139 -5.9883369) to (8.3846829 7.4437139 5.9883369) with tilt (-9.1069846e-05 -0.3535471 -5.0965133e-05) triclinic box = (-8.3846829 -7.4437139 -5.9883369) to (8.3846829 7.4437139 5.9883369) with tilt (-9.0571454e-05 -0.3535471 -5.0965133e-05) triclinic box = (-8.3846829 -7.4437139 -5.9883369) to (8.3846829 7.4437139 5.9883369) with tilt (-9.0571454e-05 -0.35161226 -5.0965133e-05) triclinic box = (-8.3846829 -7.4437139 -5.9883369) to (8.3846829 7.4437139 5.9883369) with tilt (-9.0571454e-05 -0.35161226 -5.0686219e-05) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291992 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020452043 estimated relative force accuracy = 6.1590719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1641 0 -3.8216357 -1792.503 1479.3751 -139.25721 3.982536 -2650.9323 2.8013424 -88.129014 -1769.0629 1460.0297 -137.43618 3.9304574 -2616.2668 2.7647099 1664 0 -3.8216862 2.8700619 5.1317901 4.211685 0.095270792 -2.3637785 -0.011174023 -88.130179 2.8325309 5.064683 4.1566099 0.094024961 -2.332868 -0.011027903 Loop time of 0.150849 on 1 procs for 23 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1290143464125 -88.1301790588198 -88.1301790588198 Force two-norm initial, final = 188.42459 0.030802042 Force max component initial, final = 159.60903 0.017931035 Final line search alpha, max atom move = 0.0028067728 5.0328342e-05 Iterations, force evaluations = 23 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053091 | 0.053091 | 0.053091 | 0.0 | 35.19 Bond | 0.012438 | 0.012438 | 0.012438 | 0.0 | 8.25 Kspace | 0.030716 | 0.030716 | 0.030716 | 0.0 | 20.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055733 | 0.00055733 | 0.00055733 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4626e-05 | 2.4626e-05 | 2.4626e-05 | 0.0 | 0.02 Other | | 0.05402 | | | 35.81 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201303 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020415967 estimated relative force accuracy = 6.1482077e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1664 0.058558201 -3.8216862 0.41931583 -0.31781407 0.37599191 0.095258706 -0.20487676 -0.011181386 -88.130179 0.41383255 -0.3136581 0.37107516 0.094013034 -0.20219764 -0.01103517 1877 0.00080144781 -3.8217537 -3174.558 3.062033 -1480.8087 1.6114278 -2700.4541 1.0895516 -88.131736 -3133.0451 3.0219917 -1461.4446 1.5903556 -2665.141 1.0753039 Loop time of 0.732964 on 1 procs for 213 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.1301790015451 -88.1317332067134 -88.1317357499688 Force two-norm initial, final = 17.419304 0.22984963 Force max component initial, final = 1.3503842 0.018481826 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 213 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4034 | 0.4034 | 0.4034 | 0.0 | 55.04 Bond | 0.092894 | 0.092894 | 0.092894 | 0.0 | 12.67 Kspace | 0.23112 | 0.23112 | 0.23112 | 0.0 | 31.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042688 | 0.0042688 | 0.0042688 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001282 | | | 0.17 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 8 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.3765261365312593256 variable xhi_orig string $(xhi) variable xhi_orig string 8.3765261365312593256 variable ylo_orig string $(ylo) variable ylo_orig string -7.4501193936364078496 variable yhi_orig string $(yhi) variable yhi_orig string 7.4501193936364078496 variable zlo_orig string $(zlo) variable zlo_orig string -5.988146483791664032 variable zhi_orig string $(zhi) variable zhi_orig string 5.988146483791664032 variable xy_orig string $(xy) variable xy_orig string -3.6804507734356696632e-05 variable xz_orig string $(xz) variable xz_orig string -0.38736602570150358016 variable yz_orig string $(yz) variable yz_orig string -1.9536547942974014737e-05 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3346435058486036951 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3346435058486036951 8.3346435058486036951 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3346435058486036951 8.3346435058486036951 y final -7.4128687966682260679 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3346435058486036951 8.3346435058486036951 y final -7.4128687966682260679 7.4128687966682260679 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3346435058486036951 8.3346435058486036951 y final -7.4128687966682260679 7.4128687966682260679 z final -5.9582057513727058051 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3346435058486036951 8.3346435058486036951 y final -7.4128687966682260679 7.4128687966682260679 z final -5.9582057513727058051 5.9582057513727058051 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3346435058486036951 8.3346435058486036951 y final -7.4128687966682260679 7.4128687966682260679 z final -5.9582057513727058051 5.9582057513727058051 xy final -3.6620485195684910913e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3346435058486036951 8.3346435058486036951 y final -7.4128687966682260679 7.4128687966682260679 z final -5.9582057513727058051 5.9582057513727058051 xy final -3.6620485195684910913e-05 xz final -0.38542919557299604172 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3346435058486036951 8.3346435058486036951 y final -7.4128687966682260679 7.4128687966682260679 z final -5.9582057513727058051 5.9582057513727058051 xy final -3.6620485195684910913e-05 xz final -0.38542919557299604172 yz final -1.9438865203259144239e-05 remap Changing box ... triclinic box = (-8.3346435 -7.4501194 -5.9881465) to (8.3346435 7.4501194 5.9881465) with tilt (-3.6804508e-05 -0.38736603 -1.9536548e-05) triclinic box = (-8.3346435 -7.4128688 -5.9881465) to (8.3346435 7.4128688 5.9881465) with tilt (-3.6804508e-05 -0.38736603 -1.9536548e-05) triclinic box = (-8.3346435 -7.4128688 -5.9582058) to (8.3346435 7.4128688 5.9582058) with tilt (-3.6804508e-05 -0.38736603 -1.9536548e-05) triclinic box = (-8.3346435 -7.4128688 -5.9582058) to (8.3346435 7.4128688 5.9582058) with tilt (-3.6620485e-05 -0.38736603 -1.9536548e-05) triclinic box = (-8.3346435 -7.4128688 -5.9582058) to (8.3346435 7.4128688 5.9582058) with tilt (-3.6620485e-05 -0.3854292 -1.9536548e-05) triclinic box = (-8.3346435 -7.4128688 -5.9582058) to (8.3346435 7.4128688 5.9582058) with tilt (-3.6620485e-05 -0.3854292 -1.9438865e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29225865 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020140572 estimated relative force accuracy = 6.0652735e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.11367794 -3.8210333 11928.432 15062.95 13606.231 1.6004225 -2675.125 1.0829468 -88.115121 11772.447 14865.975 13428.306 1.5794942 -2640.1431 1.0687854 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92160 ave 92160 max 92160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92160 Ave neighs/atom = 426.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13355.576153222509674 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3367376373827362102 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3367376373827362102 8.3367376373827362102 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3367376373827362102 8.3367376373827362102 y final -7.4147313265166348017 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3367376373827362102 8.3367376373827362102 y final -7.4147313265166348017 7.4147313265166348017 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3367376373827362102 8.3367376373827362102 y final -7.4147313265166348017 7.4147313265166348017 z final -5.9597027879936534944 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3367376373827362102 8.3367376373827362102 y final -7.4147313265166348017 7.4147313265166348017 z final -5.9597027879936534944 5.9597027879936534944 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3367376373827362102 8.3367376373827362102 y final -7.4147313265166348017 7.4147313265166348017 z final -5.9597027879936534944 5.9597027879936534944 xy final -3.6629686322618499521e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3367376373827362102 8.3367376373827362102 y final -7.4147313265166348017 7.4147313265166348017 z final -5.9597027879936534944 5.9597027879936534944 xy final -3.6629686322618499521e-05 xz final -0.38552603707942140199 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3367376373827362102 8.3367376373827362102 y final -7.4147313265166348017 7.4147313265166348017 z final -5.9597027879936534944 5.9597027879936534944 xy final -3.6629686322618499521e-05 xz final -0.38552603707942140199 yz final -1.9443749340244887087e-05 remap Changing box ... triclinic box = (-8.3367376 -7.4128688 -5.9582058) to (8.3367376 7.4128688 5.9582058) with tilt (-3.6620485e-05 -0.3854292 -1.9438865e-05) triclinic box = (-8.3367376 -7.4147313 -5.9582058) to (8.3367376 7.4147313 5.9582058) with tilt (-3.6620485e-05 -0.3854292 -1.9438865e-05) triclinic box = (-8.3367376 -7.4147313 -5.9597028) to (8.3367376 7.4147313 5.9597028) with tilt (-3.6620485e-05 -0.3854292 -1.9438865e-05) triclinic box = (-8.3367376 -7.4147313 -5.9597028) to (8.3367376 7.4147313 5.9597028) with tilt (-3.6629686e-05 -0.3854292 -1.9438865e-05) triclinic box = (-8.3367376 -7.4147313 -5.9597028) to (8.3367376 7.4147313 5.9597028) with tilt (-3.6629686e-05 -0.38552604 -1.9438865e-05) triclinic box = (-8.3367376 -7.4147313 -5.9597028) to (8.3367376 7.4147313 5.9597028) with tilt (-3.6629686e-05 -0.38552604 -1.9443749e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29224637 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020154264 estimated relative force accuracy = 6.0693967e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.10800956 -3.8211125 11166.194 14304.054 12845.213 1.601926 -2677.0588 1.0838296 -88.116948 11020.176 14117.004 12677.24 1.580978 -2642.0516 1.0696566 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92088 ave 92088 max 92088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92088 Ave neighs/atom = 426.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12604.806565933604361 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3388317689168687252 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3388317689168687252 8.3388317689168687252 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3388317689168687252 8.3388317689168687252 y final -7.4165938563650444237 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3388317689168687252 8.3388317689168687252 y final -7.4165938563650444237 7.4165938563650444237 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3388317689168687252 8.3388317689168687252 y final -7.4165938563650444237 7.4165938563650444237 z final -5.9611998246146020719 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3388317689168687252 8.3388317689168687252 y final -7.4165938563650444237 7.4165938563650444237 z final -5.9611998246146020719 5.9611998246146020719 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3388317689168687252 8.3388317689168687252 y final -7.4165938563650444237 7.4165938563650444237 z final -5.9611998246146020719 5.9611998246146020719 xy final -3.6638887449552094905e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3388317689168687252 8.3388317689168687252 y final -7.4165938563650444237 7.4165938563650444237 z final -5.9611998246146020719 5.9611998246146020719 xy final -3.6638887449552094905e-05 xz final -0.38562287858584681777 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3388317689168687252 8.3388317689168687252 y final -7.4165938563650444237 7.4165938563650444237 z final -5.9611998246146020719 5.9611998246146020719 xy final -3.6638887449552094905e-05 xz final -0.38562287858584681777 yz final -1.9448633477230633322e-05 remap Changing box ... triclinic box = (-8.3388318 -7.4147313 -5.9597028) to (8.3388318 7.4147313 5.9597028) with tilt (-3.6629686e-05 -0.38552604 -1.9443749e-05) triclinic box = (-8.3388318 -7.4165939 -5.9597028) to (8.3388318 7.4165939 5.9597028) with tilt (-3.6629686e-05 -0.38552604 -1.9443749e-05) triclinic box = (-8.3388318 -7.4165939 -5.9611998) to (8.3388318 7.4165939 5.9611998) with tilt (-3.6629686e-05 -0.38552604 -1.9443749e-05) triclinic box = (-8.3388318 -7.4165939 -5.9611998) to (8.3388318 7.4165939 5.9611998) with tilt (-3.6638887e-05 -0.38552604 -1.9443749e-05) triclinic box = (-8.3388318 -7.4165939 -5.9611998) to (8.3388318 7.4165939 5.9611998) with tilt (-3.6638887e-05 -0.38562288 -1.9443749e-05) triclinic box = (-8.3388318 -7.4165939 -5.9611998) to (8.3388318 7.4165939 5.9611998) with tilt (-3.6638887e-05 -0.38562288 -1.9448633e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29223408 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020167964 estimated relative force accuracy = 6.0735224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.10234063 -3.8211916 10404.321 13544.114 12084.197 1.6020005 -2678.4181 1.0833809 -88.118773 10268.267 13367.001 11926.175 1.5810515 -2643.3932 1.0692138 Loop time of 3.4e-07 on 1 procs for 0 steps with 216 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92016 ave 92016 max 92016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92016 Ave neighs/atom = 426 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11853.814514534036789 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3409259004510012403 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3409259004510012403 8.3409259004510012403 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3409259004510012403 8.3409259004510012403 y final -7.4184563862134531576 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3409259004510012403 8.3409259004510012403 y final -7.4184563862134531576 7.4184563862134531576 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3409259004510012403 8.3409259004510012403 y final -7.4184563862134531576 7.4184563862134531576 z final -5.9626968612355497612 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3409259004510012403 8.3409259004510012403 y final -7.4184563862134531576 7.4184563862134531576 z final -5.9626968612355497612 5.9626968612355497612 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3409259004510012403 8.3409259004510012403 y final -7.4184563862134531576 7.4184563862134531576 z final -5.9626968612355497612 5.9626968612355497612 xy final -3.6648088576485683514e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3409259004510012403 8.3409259004510012403 y final -7.4184563862134531576 7.4184563862134531576 z final -5.9626968612355497612 5.9626968612355497612 xy final -3.6648088576485683514e-05 xz final -0.38571972009227217804 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3409259004510012403 8.3409259004510012403 y final -7.4184563862134531576 7.4184563862134531576 z final -5.9626968612355497612 5.9626968612355497612 xy final -3.6648088576485683514e-05 xz final -0.38571972009227217804 yz final -1.9453517614216376169e-05 remap Changing box ... triclinic box = (-8.3409259 -7.4165939 -5.9611998) to (8.3409259 7.4165939 5.9611998) with tilt (-3.6638887e-05 -0.38562288 -1.9448633e-05) triclinic box = (-8.3409259 -7.4184564 -5.9611998) to (8.3409259 7.4184564 5.9611998) with tilt (-3.6638887e-05 -0.38562288 -1.9448633e-05) triclinic box = (-8.3409259 -7.4184564 -5.9626969) to (8.3409259 7.4184564 5.9626969) with tilt (-3.6638887e-05 -0.38562288 -1.9448633e-05) triclinic box = (-8.3409259 -7.4184564 -5.9626969) to (8.3409259 7.4184564 5.9626969) with tilt (-3.6648089e-05 -0.38562288 -1.9448633e-05) triclinic box = (-8.3409259 -7.4184564 -5.9626969) to (8.3409259 7.4184564 5.9626969) with tilt (-3.6648089e-05 -0.38571972 -1.9448633e-05) triclinic box = (-8.3409259 -7.4184564 -5.9626969) to (8.3409259 7.4184564 5.9626969) with tilt (-3.6648089e-05 -0.38571972 -1.9453518e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29222179 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020181672 estimated relative force accuracy = 6.0776505e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.096668944 -3.8212633 9643.7614 12786.466 11324.26 1.6035009 -2679.4093 1.0840528 -88.120427 9517.6525 12619.261 11176.175 1.5825323 -2644.3714 1.069877 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91872 ave 91872 max 91872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91872 Ave neighs/atom = 425.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11104.362753450161108 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3430200319851337554 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3430200319851337554 8.3430200319851337554 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3430200319851337554 8.3430200319851337554 y final -7.4203189160618618914 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3430200319851337554 8.3430200319851337554 y final -7.4203189160618618914 7.4203189160618618914 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3430200319851337554 8.3430200319851337554 y final -7.4203189160618618914 7.4203189160618618914 z final -5.9641938978564974505 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3430200319851337554 8.3430200319851337554 y final -7.4203189160618618914 7.4203189160618618914 z final -5.9641938978564974505 5.9641938978564974505 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3430200319851337554 8.3430200319851337554 y final -7.4203189160618618914 7.4203189160618618914 z final -5.9641938978564974505 5.9641938978564974505 xy final -3.6657289703419272122e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3430200319851337554 8.3430200319851337554 y final -7.4203189160618618914 7.4203189160618618914 z final -5.9641938978564974505 5.9641938978564974505 xy final -3.6657289703419272122e-05 xz final -0.3858165615986975383 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3430200319851337554 8.3430200319851337554 y final -7.4203189160618618914 7.4203189160618618914 z final -5.9641938978564974505 5.9641938978564974505 xy final -3.6657289703419272122e-05 xz final -0.3858165615986975383 yz final -1.9458401751202119016e-05 remap Changing box ... triclinic box = (-8.34302 -7.4184564 -5.9626969) to (8.34302 7.4184564 5.9626969) with tilt (-3.6648089e-05 -0.38571972 -1.9453518e-05) triclinic box = (-8.34302 -7.4203189 -5.9626969) to (8.34302 7.4203189 5.9626969) with tilt (-3.6648089e-05 -0.38571972 -1.9453518e-05) triclinic box = (-8.34302 -7.4203189 -5.9641939) to (8.34302 7.4203189 5.9641939) with tilt (-3.6648089e-05 -0.38571972 -1.9453518e-05) triclinic box = (-8.34302 -7.4203189 -5.9641939) to (8.34302 7.4203189 5.9641939) with tilt (-3.665729e-05 -0.38571972 -1.9453518e-05) triclinic box = (-8.34302 -7.4203189 -5.9641939) to (8.34302 7.4203189 5.9641939) with tilt (-3.665729e-05 -0.38581656 -1.9453518e-05) triclinic box = (-8.34302 -7.4203189 -5.9641939) to (8.34302 7.4203189 5.9641939) with tilt (-3.665729e-05 -0.38581656 -1.9458402e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220951 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020195388 estimated relative force accuracy = 6.0817812e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.090993934 -3.8213304 8884.5685 12028.003 10565.826 1.6020012 -2680.6156 1.0855137 -88.121972 8768.3874 11870.716 10427.66 1.5810523 -2645.5619 1.0713187 Loop time of 3.5e-07 on 1 procs for 0 steps with 216 atoms 285.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91872 ave 91872 max 91872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91872 Ave neighs/atom = 425.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10355.587750348855479 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3451141635192662704 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3451141635192662704 8.3451141635192662704 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3451141635192662704 8.3451141635192662704 y final -7.4221814459102715134 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3451141635192662704 8.3451141635192662704 y final -7.4221814459102715134 7.4221814459102715134 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3451141635192662704 8.3451141635192662704 y final -7.4221814459102715134 7.4221814459102715134 z final -5.9656909344774451398 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3451141635192662704 8.3451141635192662704 y final -7.4221814459102715134 7.4221814459102715134 z final -5.9656909344774451398 5.9656909344774451398 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3451141635192662704 8.3451141635192662704 y final -7.4221814459102715134 7.4221814459102715134 z final -5.9656909344774451398 5.9656909344774451398 xy final -3.666649083035286073e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3451141635192662704 8.3451141635192662704 y final -7.4221814459102715134 7.4221814459102715134 z final -5.9656909344774451398 5.9656909344774451398 xy final -3.666649083035286073e-05 xz final -0.38591340310512295408 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3451141635192662704 8.3451141635192662704 y final -7.4221814459102715134 7.4221814459102715134 z final -5.9656909344774451398 5.9656909344774451398 xy final -3.666649083035286073e-05 xz final -0.38591340310512295408 yz final -1.9463285888187861864e-05 remap Changing box ... triclinic box = (-8.3451142 -7.4203189 -5.9641939) to (8.3451142 7.4203189 5.9641939) with tilt (-3.665729e-05 -0.38581656 -1.9458402e-05) triclinic box = (-8.3451142 -7.4221814 -5.9641939) to (8.3451142 7.4221814 5.9641939) with tilt (-3.665729e-05 -0.38581656 -1.9458402e-05) triclinic box = (-8.3451142 -7.4221814 -5.9656909) to (8.3451142 7.4221814 5.9656909) with tilt (-3.665729e-05 -0.38581656 -1.9458402e-05) triclinic box = (-8.3451142 -7.4221814 -5.9656909) to (8.3451142 7.4221814 5.9656909) with tilt (-3.6666491e-05 -0.38581656 -1.9458402e-05) triclinic box = (-8.3451142 -7.4221814 -5.9656909) to (8.3451142 7.4221814 5.9656909) with tilt (-3.6666491e-05 -0.3859134 -1.9458402e-05) triclinic box = (-8.3451142 -7.4221814 -5.9656909) to (8.3451142 7.4221814 5.9656909) with tilt (-3.6666491e-05 -0.3859134 -1.9463286e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29219722 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020209113 estimated relative force accuracy = 6.0859143e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.085323884 -3.8213949 8124.9347 11270.306 9807.0681 1.6035271 -2682.005 1.085089 -88.123461 8018.6871 11122.927 9678.8237 1.5825582 -2646.9331 1.0708996 Loop time of 3.51e-07 on 1 procs for 0 steps with 216 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91800 ave 91800 max 91800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91800 Ave neighs/atom = 425 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9606.8127002419441851 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3472082950534005619 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3472082950534005619 8.3472082950534005619 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3472082950534005619 8.3472082950534005619 y final -7.4240439757586811353 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3472082950534005619 8.3472082950534005619 y final -7.4240439757586811353 7.4240439757586811353 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3472082950534005619 8.3472082950534005619 y final -7.4240439757586811353 7.4240439757586811353 z final -5.9671879710983937173 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3472082950534005619 8.3472082950534005619 y final -7.4240439757586811353 7.4240439757586811353 z final -5.9671879710983937173 5.9671879710983937173 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3472082950534005619 8.3472082950534005619 y final -7.4240439757586811353 7.4240439757586811353 z final -5.9671879710983937173 5.9671879710983937173 xy final -3.6675691957286449339e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3472082950534005619 8.3472082950534005619 y final -7.4240439757586811353 7.4240439757586811353 z final -5.9671879710983937173 5.9671879710983937173 xy final -3.6675691957286449339e-05 xz final -0.38601024461154831435 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3472082950534005619 8.3472082950534005619 y final -7.4240439757586811353 7.4240439757586811353 z final -5.9671879710983937173 5.9671879710983937173 xy final -3.6675691957286449339e-05 xz final -0.38601024461154831435 yz final -1.9468170025173608099e-05 remap Changing box ... triclinic box = (-8.3472083 -7.4221814 -5.9656909) to (8.3472083 7.4221814 5.9656909) with tilt (-3.6666491e-05 -0.3859134 -1.9463286e-05) triclinic box = (-8.3472083 -7.424044 -5.9656909) to (8.3472083 7.424044 5.9656909) with tilt (-3.6666491e-05 -0.3859134 -1.9463286e-05) triclinic box = (-8.3472083 -7.424044 -5.967188) to (8.3472083 7.424044 5.967188) with tilt (-3.6666491e-05 -0.3859134 -1.9463286e-05) triclinic box = (-8.3472083 -7.424044 -5.967188) to (8.3472083 7.424044 5.967188) with tilt (-3.6675692e-05 -0.3859134 -1.9463286e-05) triclinic box = (-8.3472083 -7.424044 -5.967188) to (8.3472083 7.424044 5.967188) with tilt (-3.6675692e-05 -0.38601024 -1.9463286e-05) triclinic box = (-8.3472083 -7.424044 -5.967188) to (8.3472083 7.424044 5.967188) with tilt (-3.6675692e-05 -0.38601024 -1.946817e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29218494 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020222845 estimated relative force accuracy = 6.0900498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.079653593 -3.8214556 7365.974 10513.229 9048.9951 1.6048706 -2683.4141 1.0851292 -88.124861 7269.6511 10375.75 8930.6638 1.5838841 -2648.3238 1.0709392 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91800 ave 91800 max 91800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91800 Ave neighs/atom = 425 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8858.6883636292841402 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3493024265875330769 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3493024265875330769 8.3493024265875330769 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3493024265875330769 8.3493024265875330769 y final -7.4259065056070898692 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3493024265875330769 8.3493024265875330769 y final -7.4259065056070898692 7.4259065056070898692 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3493024265875330769 8.3493024265875330769 y final -7.4259065056070898692 7.4259065056070898692 z final -5.9686850077193414066 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3493024265875330769 8.3493024265875330769 y final -7.4259065056070898692 7.4259065056070898692 z final -5.9686850077193414066 5.9686850077193414066 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3493024265875330769 8.3493024265875330769 y final -7.4259065056070898692 7.4259065056070898692 z final -5.9686850077193414066 5.9686850077193414066 xy final -3.6684893084220037947e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3493024265875330769 8.3493024265875330769 y final -7.4259065056070898692 7.4259065056070898692 z final -5.9686850077193414066 5.9686850077193414066 xy final -3.6684893084220037947e-05 xz final -0.38610708611797373013 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3493024265875330769 8.3493024265875330769 y final -7.4259065056070898692 7.4259065056070898692 z final -5.9686850077193414066 5.9686850077193414066 xy final -3.6684893084220037947e-05 xz final -0.38610708611797373013 yz final -1.9473054162159350946e-05 remap Changing box ... triclinic box = (-8.3493024 -7.424044 -5.967188) to (8.3493024 7.424044 5.967188) with tilt (-3.6675692e-05 -0.38601024 -1.946817e-05) triclinic box = (-8.3493024 -7.4259065 -5.967188) to (8.3493024 7.4259065 5.967188) with tilt (-3.6675692e-05 -0.38601024 -1.946817e-05) triclinic box = (-8.3493024 -7.4259065 -5.968685) to (8.3493024 7.4259065 5.968685) with tilt (-3.6675692e-05 -0.38601024 -1.946817e-05) triclinic box = (-8.3493024 -7.4259065 -5.968685) to (8.3493024 7.4259065 5.968685) with tilt (-3.6684893e-05 -0.38601024 -1.946817e-05) triclinic box = (-8.3493024 -7.4259065 -5.968685) to (8.3493024 7.4259065 5.968685) with tilt (-3.6684893e-05 -0.38610709 -1.946817e-05) triclinic box = (-8.3493024 -7.4259065 -5.968685) to (8.3493024 7.4259065 5.968685) with tilt (-3.6684893e-05 -0.38610709 -1.9473054e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29217266 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020236586 estimated relative force accuracy = 6.0941879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.073983501 -3.8215086 6608.1597 9757.2807 8292.1977 1.6045817 -2685.0268 1.0858733 -88.126082 6521.7466 9629.6873 8183.7628 1.583599 -2649.9154 1.0716737 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91800 ave 91800 max 91800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91800 Ave neighs/atom = 425 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8111.7322499028387028 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351396558121665592 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351396558121665592 8.351396558121665592 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351396558121665592 8.351396558121665592 y final -7.427769035455498603 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351396558121665592 8.351396558121665592 y final -7.427769035455498603 7.427769035455498603 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351396558121665592 8.351396558121665592 y final -7.427769035455498603 7.427769035455498603 z final -5.9701820443402890959 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351396558121665592 8.351396558121665592 y final -7.427769035455498603 7.427769035455498603 z final -5.9701820443402890959 5.9701820443402890959 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351396558121665592 8.351396558121665592 y final -7.427769035455498603 7.427769035455498603 z final -5.9701820443402890959 5.9701820443402890959 xy final -3.6694094211153626555e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351396558121665592 8.351396558121665592 y final -7.427769035455498603 7.427769035455498603 z final -5.9701820443402890959 5.9701820443402890959 xy final -3.6694094211153626555e-05 xz final -0.3862039276243990904 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351396558121665592 8.351396558121665592 y final -7.427769035455498603 7.427769035455498603 z final -5.9701820443402890959 5.9701820443402890959 xy final -3.6694094211153626555e-05 xz final -0.3862039276243990904 yz final -1.9477938299145093794e-05 remap Changing box ... triclinic box = (-8.3513966 -7.4259065 -5.968685) to (8.3513966 7.4259065 5.968685) with tilt (-3.6684893e-05 -0.38610709 -1.9473054e-05) triclinic box = (-8.3513966 -7.427769 -5.968685) to (8.3513966 7.427769 5.968685) with tilt (-3.6684893e-05 -0.38610709 -1.9473054e-05) triclinic box = (-8.3513966 -7.427769 -5.970182) to (8.3513966 7.427769 5.970182) with tilt (-3.6684893e-05 -0.38610709 -1.9473054e-05) triclinic box = (-8.3513966 -7.427769 -5.970182) to (8.3513966 7.427769 5.970182) with tilt (-3.6694094e-05 -0.38610709 -1.9473054e-05) triclinic box = (-8.3513966 -7.427769 -5.970182) to (8.3513966 7.427769 5.970182) with tilt (-3.6694094e-05 -0.38620393 -1.9473054e-05) triclinic box = (-8.3513966 -7.427769 -5.970182) to (8.3513966 7.427769 5.970182) with tilt (-3.6694094e-05 -0.38620393 -1.9477938e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216037 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020250336 estimated relative force accuracy = 6.0983284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.068312005 -3.8215585 5850.7926 9001.773 7535.7216 1.6057372 -2686.4395 1.0847784 -88.127233 5774.2833 8884.0592 7437.1789 1.5847394 -2651.3096 1.0705931 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91656 ave 91656 max 91656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91656 Ave neighs/atom = 424.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7365.1738114614627193 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3534906896557981071 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3534906896557981071 8.3534906896557981071 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3534906896557981071 8.3534906896557981071 y final -7.4296315653039073368 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3534906896557981071 8.3534906896557981071 y final -7.4296315653039073368 7.4296315653039073368 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3534906896557981071 8.3534906896557981071 y final -7.4296315653039073368 7.4296315653039073368 z final -5.9716790809612367852 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3534906896557981071 8.3534906896557981071 y final -7.4296315653039073368 7.4296315653039073368 z final -5.9716790809612367852 5.9716790809612367852 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3534906896557981071 8.3534906896557981071 y final -7.4296315653039073368 7.4296315653039073368 z final -5.9716790809612367852 5.9716790809612367852 xy final -3.6703295338087215164e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3534906896557981071 8.3534906896557981071 y final -7.4296315653039073368 7.4296315653039073368 z final -5.9716790809612367852 5.9716790809612367852 xy final -3.6703295338087215164e-05 xz final -0.38630076913082445067 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3534906896557981071 8.3534906896557981071 y final -7.4296315653039073368 7.4296315653039073368 z final -5.9716790809612367852 5.9716790809612367852 xy final -3.6703295338087215164e-05 xz final -0.38630076913082445067 yz final -1.9482822436130836641e-05 remap Changing box ... triclinic box = (-8.3534907 -7.427769 -5.970182) to (8.3534907 7.427769 5.970182) with tilt (-3.6694094e-05 -0.38620393 -1.9477938e-05) triclinic box = (-8.3534907 -7.4296316 -5.970182) to (8.3534907 7.4296316 5.970182) with tilt (-3.6694094e-05 -0.38620393 -1.9477938e-05) triclinic box = (-8.3534907 -7.4296316 -5.9716791) to (8.3534907 7.4296316 5.9716791) with tilt (-3.6694094e-05 -0.38620393 -1.9477938e-05) triclinic box = (-8.3534907 -7.4296316 -5.9716791) to (8.3534907 7.4296316 5.9716791) with tilt (-3.6703295e-05 -0.38620393 -1.9477938e-05) triclinic box = (-8.3534907 -7.4296316 -5.9716791) to (8.3534907 7.4296316 5.9716791) with tilt (-3.6703295e-05 -0.38630077 -1.9477938e-05) triclinic box = (-8.3534907 -7.4296316 -5.9716791) to (8.3534907 7.4296316 5.9716791) with tilt (-3.6703295e-05 -0.38630077 -1.9482822e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29214809 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020264093 estimated relative force accuracy = 6.1024714e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.06264093 -3.8216048 5094.0426 8246.9019 6779.8552 1.6065605 -2687.8406 1.0862737 -88.128302 5027.4292 8139.0594 6691.1968 1.5855519 -2652.6924 1.0720687 Loop time of 1.122e-06 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6619.2284557497832793 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3555848211899323985 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3555848211899323985 8.3555848211899323985 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3555848211899323985 8.3555848211899323985 y final -7.4314940951523169588 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3555848211899323985 8.3555848211899323985 y final -7.4314940951523169588 7.4314940951523169588 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3555848211899323985 8.3555848211899323985 y final -7.4314940951523169588 7.4314940951523169588 z final -5.9731761175821853627 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3555848211899323985 8.3555848211899323985 y final -7.4314940951523169588 7.4314940951523169588 z final -5.9731761175821853627 5.9731761175821853627 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3555848211899323985 8.3555848211899323985 y final -7.4314940951523169588 7.4314940951523169588 z final -5.9731761175821853627 5.9731761175821853627 xy final -3.6712496465020803772e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3555848211899323985 8.3555848211899323985 y final -7.4314940951523169588 7.4314940951523169588 z final -5.9731761175821853627 5.9731761175821853627 xy final -3.6712496465020803772e-05 xz final -0.38639761063724986645 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3555848211899323985 8.3555848211899323985 y final -7.4314940951523169588 7.4314940951523169588 z final -5.9731761175821853627 5.9731761175821853627 xy final -3.6712496465020803772e-05 xz final -0.38639761063724986645 yz final -1.9487706573116579488e-05 remap Changing box ... triclinic box = (-8.3555848 -7.4296316 -5.9716791) to (8.3555848 7.4296316 5.9716791) with tilt (-3.6703295e-05 -0.38630077 -1.9482822e-05) triclinic box = (-8.3555848 -7.4314941 -5.9716791) to (8.3555848 7.4314941 5.9716791) with tilt (-3.6703295e-05 -0.38630077 -1.9482822e-05) triclinic box = (-8.3555848 -7.4314941 -5.9731761) to (8.3555848 7.4314941 5.9731761) with tilt (-3.6703295e-05 -0.38630077 -1.9482822e-05) triclinic box = (-8.3555848 -7.4314941 -5.9731761) to (8.3555848 7.4314941 5.9731761) with tilt (-3.6712496e-05 -0.38630077 -1.9482822e-05) triclinic box = (-8.3555848 -7.4314941 -5.9731761) to (8.3555848 7.4314941 5.9731761) with tilt (-3.6712496e-05 -0.38639761 -1.9482822e-05) triclinic box = (-8.3555848 -7.4314941 -5.9731761) to (8.3555848 7.4314941 5.9731761) with tilt (-3.6712496e-05 -0.38639761 -1.9487707e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213581 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020277859 estimated relative force accuracy = 6.1066169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.056968765 -3.8216456 4338.093 7492.9088 6024.7645 1.6059576 -2689.2053 1.0861974 -88.129241 4281.365 7394.9261 5945.9802 1.584957 -2654.0393 1.0719934 Loop time of 3.3e-07 on 1 procs for 0 steps with 216 atoms 303.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91332 ave 91332 max 91332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91332 Ave neighs/atom = 422.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5874.0904105609024555 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3576789527240649136 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3576789527240649136 8.3576789527240649136 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3576789527240649136 8.3576789527240649136 y final -7.4333566250007256926 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3576789527240649136 8.3576789527240649136 y final -7.4333566250007256926 7.4333566250007256926 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3576789527240649136 8.3576789527240649136 y final -7.4333566250007256926 7.4333566250007256926 z final -5.974673154203133052 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3576789527240649136 8.3576789527240649136 y final -7.4333566250007256926 7.4333566250007256926 z final -5.974673154203133052 5.974673154203133052 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3576789527240649136 8.3576789527240649136 y final -7.4333566250007256926 7.4333566250007256926 z final -5.974673154203133052 5.974673154203133052 xy final -3.6721697591954392381e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3576789527240649136 8.3576789527240649136 y final -7.4333566250007256926 7.4333566250007256926 z final -5.974673154203133052 5.974673154203133052 xy final -3.6721697591954392381e-05 xz final -0.38649445214367522672 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3576789527240649136 8.3576789527240649136 y final -7.4333566250007256926 7.4333566250007256926 z final -5.974673154203133052 5.974673154203133052 xy final -3.6721697591954392381e-05 xz final -0.38649445214367522672 yz final -1.9492590710102322335e-05 remap Changing box ... triclinic box = (-8.357679 -7.4314941 -5.9731761) to (8.357679 7.4314941 5.9731761) with tilt (-3.6712496e-05 -0.38639761 -1.9487707e-05) triclinic box = (-8.357679 -7.4333566 -5.9731761) to (8.357679 7.4333566 5.9731761) with tilt (-3.6712496e-05 -0.38639761 -1.9487707e-05) triclinic box = (-8.357679 -7.4333566 -5.9746732) to (8.357679 7.4333566 5.9746732) with tilt (-3.6712496e-05 -0.38639761 -1.9487707e-05) triclinic box = (-8.357679 -7.4333566 -5.9746732) to (8.357679 7.4333566 5.9746732) with tilt (-3.6721698e-05 -0.38639761 -1.9487707e-05) triclinic box = (-8.357679 -7.4333566 -5.9746732) to (8.357679 7.4333566 5.9746732) with tilt (-3.6721698e-05 -0.38649445 -1.9487707e-05) triclinic box = (-8.357679 -7.4333566 -5.9746732) to (8.357679 7.4333566 5.9746732) with tilt (-3.6721698e-05 -0.38649445 -1.9492591e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29212353 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020291632 estimated relative force accuracy = 6.1107648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.051296076 -3.8216782 3583.5397 6740.6588 5271.2956 1.6067947 -2690.9148 1.0863167 -88.129994 3536.6787 6652.513 5202.3643 1.585783 -2655.7265 1.0721112 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5130.5186828529958802 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3597730842581974287 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3597730842581974287 8.3597730842581974287 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3597730842581974287 8.3597730842581974287 y final -7.4352191548491353146 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3597730842581974287 8.3597730842581974287 y final -7.4352191548491353146 7.4352191548491353146 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3597730842581974287 8.3597730842581974287 y final -7.4352191548491353146 7.4352191548491353146 z final -5.9761701908240807413 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3597730842581974287 8.3597730842581974287 y final -7.4352191548491353146 7.4352191548491353146 z final -5.9761701908240807413 5.9761701908240807413 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3597730842581974287 8.3597730842581974287 y final -7.4352191548491353146 7.4352191548491353146 z final -5.9761701908240807413 5.9761701908240807413 xy final -3.6730898718887980989e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3597730842581974287 8.3597730842581974287 y final -7.4352191548491353146 7.4352191548491353146 z final -5.9761701908240807413 5.9761701908240807413 xy final -3.6730898718887980989e-05 xz final -0.38659129365010058699 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3597730842581974287 8.3597730842581974287 y final -7.4352191548491353146 7.4352191548491353146 z final -5.9761701908240807413 5.9761701908240807413 xy final -3.6730898718887980989e-05 xz final -0.38659129365010058699 yz final -1.9497474847088065183e-05 remap Changing box ... triclinic box = (-8.3597731 -7.4333566 -5.9746732) to (8.3597731 7.4333566 5.9746732) with tilt (-3.6721698e-05 -0.38649445 -1.9492591e-05) triclinic box = (-8.3597731 -7.4352192 -5.9746732) to (8.3597731 7.4352192 5.9746732) with tilt (-3.6721698e-05 -0.38649445 -1.9492591e-05) triclinic box = (-8.3597731 -7.4352192 -5.9761702) to (8.3597731 7.4352192 5.9761702) with tilt (-3.6721698e-05 -0.38649445 -1.9492591e-05) triclinic box = (-8.3597731 -7.4352192 -5.9761702) to (8.3597731 7.4352192 5.9761702) with tilt (-3.6730899e-05 -0.38649445 -1.9492591e-05) triclinic box = (-8.3597731 -7.4352192 -5.9761702) to (8.3597731 7.4352192 5.9761702) with tilt (-3.6730899e-05 -0.38659129 -1.9492591e-05) triclinic box = (-8.3597731 -7.4352192 -5.9761702) to (8.3597731 7.4352192 5.9761702) with tilt (-3.6730899e-05 -0.38659129 -1.9497475e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29211125 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020305414 estimated relative force accuracy = 6.1149152e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.045623755 -3.8217091 2829.0889 5988.1218 4517.6753 1.6073333 -2692.2455 1.0874432 -88.130706 2792.0937 5909.8167 4458.5989 1.5863147 -2657.0397 1.0732229 Loop time of 3.4e-07 on 1 procs for 0 steps with 216 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4386.8364530185890544 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3618672157923299437 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3618672157923299437 8.3618672157923299437 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3618672157923299437 8.3618672157923299437 y final -7.4370816846975440484 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3618672157923299437 8.3618672157923299437 y final -7.4370816846975440484 7.4370816846975440484 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3618672157923299437 8.3618672157923299437 y final -7.4370816846975440484 7.4370816846975440484 z final -5.9776672274450284306 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3618672157923299437 8.3618672157923299437 y final -7.4370816846975440484 7.4370816846975440484 z final -5.9776672274450284306 5.9776672274450284306 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3618672157923299437 8.3618672157923299437 y final -7.4370816846975440484 7.4370816846975440484 z final -5.9776672274450284306 5.9776672274450284306 xy final -3.6740099845821569597e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3618672157923299437 8.3618672157923299437 y final -7.4370816846975440484 7.4370816846975440484 z final -5.9776672274450284306 5.9776672274450284306 xy final -3.6740099845821569597e-05 xz final -0.38668813515652594726 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3618672157923299437 8.3618672157923299437 y final -7.4370816846975440484 7.4370816846975440484 z final -5.9776672274450284306 5.9776672274450284306 xy final -3.6740099845821569597e-05 xz final -0.38668813515652594726 yz final -1.950235898407380803e-05 remap Changing box ... triclinic box = (-8.3618672 -7.4352192 -5.9761702) to (8.3618672 7.4352192 5.9761702) with tilt (-3.6730899e-05 -0.38659129 -1.9497475e-05) triclinic box = (-8.3618672 -7.4370817 -5.9761702) to (8.3618672 7.4370817 5.9761702) with tilt (-3.6730899e-05 -0.38659129 -1.9497475e-05) triclinic box = (-8.3618672 -7.4370817 -5.9776672) to (8.3618672 7.4370817 5.9776672) with tilt (-3.6730899e-05 -0.38659129 -1.9497475e-05) triclinic box = (-8.3618672 -7.4370817 -5.9776672) to (8.3618672 7.4370817 5.9776672) with tilt (-3.67401e-05 -0.38659129 -1.9497475e-05) triclinic box = (-8.3618672 -7.4370817 -5.9776672) to (8.3618672 7.4370817 5.9776672) with tilt (-3.67401e-05 -0.38668814 -1.9497475e-05) triclinic box = (-8.3618672 -7.4370817 -5.9776672) to (8.3618672 7.4370817 5.9776672) with tilt (-3.67401e-05 -0.38668814 -1.9502359e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209897 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020319205 estimated relative force accuracy = 6.1190681e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.039950859 -3.8217356 2075.3408 5236.288 3764.8395 1.6092359 -2693.6929 1.0870526 -88.131318 2048.2021 5167.8145 3715.6077 1.5881923 -2658.4682 1.0728375 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3643.874767390096622 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639613473264624588 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639613473264624588 8.3639613473264624588 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639613473264624588 8.3639613473264624588 y final -7.4389442145459536704 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639613473264624588 8.3639613473264624588 y final -7.4389442145459536704 7.4389442145459536704 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639613473264624588 8.3639613473264624588 y final -7.4389442145459536704 7.4389442145459536704 z final -5.979164264065977008 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639613473264624588 8.3639613473264624588 y final -7.4389442145459536704 7.4389442145459536704 z final -5.979164264065977008 5.979164264065977008 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639613473264624588 8.3639613473264624588 y final -7.4389442145459536704 7.4389442145459536704 z final -5.979164264065977008 5.979164264065977008 xy final -3.6749300972755164982e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639613473264624588 8.3639613473264624588 y final -7.4389442145459536704 7.4389442145459536704 z final -5.979164264065977008 5.979164264065977008 xy final -3.6749300972755164982e-05 xz final -0.38678497666295136304 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639613473264624588 8.3639613473264624588 y final -7.4389442145459536704 7.4389442145459536704 z final -5.979164264065977008 5.979164264065977008 xy final -3.6749300972755164982e-05 xz final -0.38678497666295136304 yz final -1.9507243121059554265e-05 remap Changing box ... triclinic box = (-8.3639613 -7.4370817 -5.9776672) to (8.3639613 7.4370817 5.9776672) with tilt (-3.67401e-05 -0.38668814 -1.9502359e-05) triclinic box = (-8.3639613 -7.4389442 -5.9776672) to (8.3639613 7.4389442 5.9776672) with tilt (-3.67401e-05 -0.38668814 -1.9502359e-05) triclinic box = (-8.3639613 -7.4389442 -5.9791643) to (8.3639613 7.4389442 5.9791643) with tilt (-3.67401e-05 -0.38668814 -1.9502359e-05) triclinic box = (-8.3639613 -7.4389442 -5.9791643) to (8.3639613 7.4389442 5.9791643) with tilt (-3.6749301e-05 -0.38668814 -1.9502359e-05) triclinic box = (-8.3639613 -7.4389442 -5.9791643) to (8.3639613 7.4389442 5.9791643) with tilt (-3.6749301e-05 -0.38678498 -1.9502359e-05) triclinic box = (-8.3639613 -7.4389442 -5.9791643) to (8.3639613 7.4389442 5.9791643) with tilt (-3.6749301e-05 -0.38678498 -1.9507243e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208669 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020333003 estimated relative force accuracy = 6.1232235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.034277414 -3.8217571 1322.3173 4485.1683 3012.6814 1.6088898 -2695.0557 1.08788 -88.131813 1305.0257 4426.5169 2973.2854 1.5878508 -2659.8132 1.0736541 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2901.6093365325073137 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660554788605949739 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660554788605949739 8.3660554788605949739 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660554788605949739 8.3660554788605949739 y final -7.4408067443943624042 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660554788605949739 8.3660554788605949739 y final -7.4408067443943624042 7.4408067443943624042 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660554788605949739 8.3660554788605949739 y final -7.4408067443943624042 7.4408067443943624042 z final -5.9806613006869246973 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660554788605949739 8.3660554788605949739 y final -7.4408067443943624042 7.4408067443943624042 z final -5.9806613006869246973 5.9806613006869246973 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660554788605949739 8.3660554788605949739 y final -7.4408067443943624042 7.4408067443943624042 z final -5.9806613006869246973 5.9806613006869246973 xy final -3.675850209968875359e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660554788605949739 8.3660554788605949739 y final -7.4408067443943624042 7.4408067443943624042 z final -5.9806613006869246973 5.9806613006869246973 xy final -3.675850209968875359e-05 xz final -0.3868818181693767233 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660554788605949739 8.3660554788605949739 y final -7.4408067443943624042 7.4408067443943624042 z final -5.9806613006869246973 5.9806613006869246973 xy final -3.675850209968875359e-05 xz final -0.3868818181693767233 yz final -1.9512127258045297112e-05 remap Changing box ... triclinic box = (-8.3660555 -7.4389442 -5.9791643) to (8.3660555 7.4389442 5.9791643) with tilt (-3.6749301e-05 -0.38678498 -1.9507243e-05) triclinic box = (-8.3660555 -7.4408067 -5.9791643) to (8.3660555 7.4408067 5.9791643) with tilt (-3.6749301e-05 -0.38678498 -1.9507243e-05) triclinic box = (-8.3660555 -7.4408067 -5.9806613) to (8.3660555 7.4408067 5.9806613) with tilt (-3.6749301e-05 -0.38678498 -1.9507243e-05) triclinic box = (-8.3660555 -7.4408067 -5.9806613) to (8.3660555 7.4408067 5.9806613) with tilt (-3.6758502e-05 -0.38678498 -1.9507243e-05) triclinic box = (-8.3660555 -7.4408067 -5.9806613) to (8.3660555 7.4408067 5.9806613) with tilt (-3.6758502e-05 -0.38688182 -1.9507243e-05) triclinic box = (-8.3660555 -7.4408067 -5.9806613) to (8.3660555 7.4408067 5.9806613) with tilt (-3.6758502e-05 -0.38688182 -1.9512127e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207441 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002034681 estimated relative force accuracy = 6.1273814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.028603774 -3.8217553 572.18827 3741.0457 2262.4733 1.6081541 -2694.9481 1.0883333 -88.131773 564.70592 3692.1251 2232.8876 1.5871246 -2659.707 1.0741014 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2163.2395222541586008 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681496103947274889 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681496103947274889 8.3681496103947274889 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681496103947274889 8.3681496103947274889 y final -7.442669274242771138 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681496103947274889 8.3681496103947274889 y final -7.442669274242771138 7.442669274242771138 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681496103947274889 8.3681496103947274889 y final -7.442669274242771138 7.442669274242771138 z final -5.9821583373078723866 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681496103947274889 8.3681496103947274889 y final -7.442669274242771138 7.442669274242771138 z final -5.9821583373078723866 5.9821583373078723866 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681496103947274889 8.3681496103947274889 y final -7.442669274242771138 7.442669274242771138 z final -5.9821583373078723866 5.9821583373078723866 xy final -3.6767703226622342198e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681496103947274889 8.3681496103947274889 y final -7.442669274242771138 7.442669274242771138 z final -5.9821583373078723866 5.9821583373078723866 xy final -3.6767703226622342198e-05 xz final -0.38697865967580208357 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681496103947274889 8.3681496103947274889 y final -7.442669274242771138 7.442669274242771138 z final -5.9821583373078723866 5.9821583373078723866 xy final -3.6767703226622342198e-05 xz final -0.38697865967580208357 yz final -1.951701139503103996e-05 remap Changing box ... triclinic box = (-8.3681496 -7.4408067 -5.9806613) to (8.3681496 7.4408067 5.9806613) with tilt (-3.6758502e-05 -0.38688182 -1.9512127e-05) triclinic box = (-8.3681496 -7.4426693 -5.9806613) to (8.3681496 7.4426693 5.9806613) with tilt (-3.6758502e-05 -0.38688182 -1.9512127e-05) triclinic box = (-8.3681496 -7.4426693 -5.9821583) to (8.3681496 7.4426693 5.9821583) with tilt (-3.6758502e-05 -0.38688182 -1.9512127e-05) triclinic box = (-8.3681496 -7.4426693 -5.9821583) to (8.3681496 7.4426693 5.9821583) with tilt (-3.6767703e-05 -0.38688182 -1.9512127e-05) triclinic box = (-8.3681496 -7.4426693 -5.9821583) to (8.3681496 7.4426693 5.9821583) with tilt (-3.6767703e-05 -0.38697866 -1.9512127e-05) triclinic box = (-8.3681496 -7.4426693 -5.9821583) to (8.3681496 7.4426693 5.9821583) with tilt (-3.6767703e-05 -0.38697866 -1.9517011e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29206214 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020360625 estimated relative force accuracy = 6.1315417e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.022930204 -3.8217677 -179.33034 2991.3338 1511.8063 1.6101942 -2696.3042 1.0890905 -88.132058 -176.98529 2952.2169 1492.0368 1.5891381 -2661.0454 1.0748488 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90702 ave 90702 max 90702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90702 Ave neighs/atom = 419.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1422.4228237949625964 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.370243741928860004 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.370243741928860004 8.370243741928860004 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.370243741928860004 8.370243741928860004 y final -7.44453180409118076 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.370243741928860004 8.370243741928860004 y final -7.44453180409118076 7.44453180409118076 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.370243741928860004 8.370243741928860004 y final -7.44453180409118076 7.44453180409118076 z final -5.9836553739288200759 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.370243741928860004 8.370243741928860004 y final -7.44453180409118076 7.44453180409118076 z final -5.9836553739288200759 5.9836553739288200759 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.370243741928860004 8.370243741928860004 y final -7.44453180409118076 7.44453180409118076 z final -5.9836553739288200759 5.9836553739288200759 xy final -3.6776904353555930807e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.370243741928860004 8.370243741928860004 y final -7.44453180409118076 7.44453180409118076 z final -5.9836553739288200759 5.9836553739288200759 xy final -3.6776904353555930807e-05 xz final -0.38707550118222744384 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.370243741928860004 8.370243741928860004 y final -7.44453180409118076 7.44453180409118076 z final -5.9836553739288200759 5.9836553739288200759 xy final -3.6776904353555930807e-05 xz final -0.38707550118222744384 yz final -1.9521895532016782807e-05 remap Changing box ... triclinic box = (-8.3702437 -7.4426693 -5.9821583) to (8.3702437 7.4426693 5.9821583) with tilt (-3.6767703e-05 -0.38697866 -1.9517011e-05) triclinic box = (-8.3702437 -7.4445318 -5.9821583) to (8.3702437 7.4445318 5.9821583) with tilt (-3.6767703e-05 -0.38697866 -1.9517011e-05) triclinic box = (-8.3702437 -7.4445318 -5.9836554) to (8.3702437 7.4445318 5.9836554) with tilt (-3.6767703e-05 -0.38697866 -1.9517011e-05) triclinic box = (-8.3702437 -7.4445318 -5.9836554) to (8.3702437 7.4445318 5.9836554) with tilt (-3.6776904e-05 -0.38697866 -1.9517011e-05) triclinic box = (-8.3702437 -7.4445318 -5.9836554) to (8.3702437 7.4445318 5.9836554) with tilt (-3.6776904e-05 -0.3870755 -1.9517011e-05) triclinic box = (-8.3702437 -7.4445318 -5.9836554) to (8.3702437 7.4445318 5.9836554) with tilt (-3.6776904e-05 -0.3870755 -1.9521896e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204986 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020374448 estimated relative force accuracy = 6.1357045e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.017251997 -3.8217708 -929.10366 2243.5326 762.65453 1.6095006 -2697.2833 1.0890901 -88.132129 -916.95402 2214.1946 752.6815 1.5884536 -2662.0117 1.0748484 Loop time of 4.8e-07 on 1 procs for 0 steps with 216 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 683.3073484209093067 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 8.3723378734629942954 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 8.3723378734629942954 y final -7.446394333939590382 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 8.3723378734629942954 y final -7.446394333939590382 7.446394333939590382 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 8.3723378734629942954 y final -7.446394333939590382 7.446394333939590382 z final -5.9851524105497686534 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 8.3723378734629942954 y final -7.446394333939590382 7.446394333939590382 z final -5.9851524105497686534 5.9851524105497686534 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 8.3723378734629942954 y final -7.446394333939590382 7.446394333939590382 z final -5.9851524105497686534 5.9851524105497686534 xy final -3.6786105480489519415e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 8.3723378734629942954 y final -7.446394333939590382 7.446394333939590382 z final -5.9851524105497686534 5.9851524105497686534 xy final -3.6786105480489519415e-05 xz final -0.38717234268865285962 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 8.3723378734629942954 y final -7.446394333939590382 7.446394333939590382 z final -5.9851524105497686534 5.9851524105497686534 xy final -3.6786105480489519415e-05 xz final -0.38717234268865285962 yz final -1.9526779669002529042e-05 remap Changing box ... triclinic box = (-8.3723379 -7.4445318 -5.9836554) to (8.3723379 7.4445318 5.9836554) with tilt (-3.6776904e-05 -0.3870755 -1.9521896e-05) triclinic box = (-8.3723379 -7.4463943 -5.9836554) to (8.3723379 7.4463943 5.9836554) with tilt (-3.6776904e-05 -0.3870755 -1.9521896e-05) triclinic box = (-8.3723379 -7.4463943 -5.9851524) to (8.3723379 7.4463943 5.9851524) with tilt (-3.6776904e-05 -0.3870755 -1.9521896e-05) triclinic box = (-8.3723379 -7.4463943 -5.9851524) to (8.3723379 7.4463943 5.9851524) with tilt (-3.6786105e-05 -0.3870755 -1.9521896e-05) triclinic box = (-8.3723379 -7.4463943 -5.9851524) to (8.3723379 7.4463943 5.9851524) with tilt (-3.6786105e-05 -0.38717234 -1.9521896e-05) triclinic box = (-8.3723379 -7.4463943 -5.9851524) to (8.3723379 7.4463943 5.9851524) with tilt (-3.6786105e-05 -0.38717234 -1.952678e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203758 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020388279 estimated relative force accuracy = 6.1398697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.011575593 -3.8217681 -1678.1818 1497.041 14.045378 1.6100573 -2698.0339 1.0888114 -88.132068 -1656.2366 1477.4646 13.86171 1.589003 -2662.7524 1.0745733 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 54.970112011958825349 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744320049971268105 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744320049971268105 8.3744320049971268105 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744320049971268105 8.3744320049971268105 y final -7.4482568637879991158 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744320049971268105 8.3744320049971268105 y final -7.4482568637879991158 7.4482568637879991158 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744320049971268105 8.3744320049971268105 y final -7.4482568637879991158 7.4482568637879991158 z final -5.9866494471707163427 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744320049971268105 8.3744320049971268105 y final -7.4482568637879991158 7.4482568637879991158 z final -5.9866494471707163427 5.9866494471707163427 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744320049971268105 8.3744320049971268105 y final -7.4482568637879991158 7.4482568637879991158 z final -5.9866494471707163427 5.9866494471707163427 xy final -3.6795306607423108023e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744320049971268105 8.3744320049971268105 y final -7.4482568637879991158 7.4482568637879991158 z final -5.9866494471707163427 5.9866494471707163427 xy final -3.6795306607423108023e-05 xz final -0.38726918419507821989 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744320049971268105 8.3744320049971268105 y final -7.4482568637879991158 7.4482568637879991158 z final -5.9866494471707163427 5.9866494471707163427 xy final -3.6795306607423108023e-05 xz final -0.38726918419507821989 yz final -1.9531663805988271889e-05 remap Changing box ... triclinic box = (-8.374432 -7.4463943 -5.9851524) to (8.374432 7.4463943 5.9851524) with tilt (-3.6786105e-05 -0.38717234 -1.952678e-05) triclinic box = (-8.374432 -7.4482569 -5.9851524) to (8.374432 7.4482569 5.9851524) with tilt (-3.6786105e-05 -0.38717234 -1.952678e-05) triclinic box = (-8.374432 -7.4482569 -5.9866494) to (8.374432 7.4482569 5.9866494) with tilt (-3.6786105e-05 -0.38717234 -1.952678e-05) triclinic box = (-8.374432 -7.4482569 -5.9866494) to (8.374432 7.4482569 5.9866494) with tilt (-3.6795307e-05 -0.38717234 -1.952678e-05) triclinic box = (-8.374432 -7.4482569 -5.9866494) to (8.374432 7.4482569 5.9866494) with tilt (-3.6795307e-05 -0.38726918 -1.952678e-05) triclinic box = (-8.374432 -7.4482569 -5.9866494) to (8.374432 7.4482569 5.9866494) with tilt (-3.6795307e-05 -0.38726918 -1.9531664e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29202531 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020402119 estimated relative force accuracy = 6.1440375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.0059016456 -3.8217647 -2427.203 749.5214 -734.20581 1.6115153 -2699.2529 1.0897745 -88.131988 -2395.4631 739.72011 -724.6048 1.590442 -2663.9555 1.0755238 Loop time of 3.4e-07 on 1 procs for 0 steps with 216 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765261365312593256 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765261365312593256 8.3765261365312593256 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765261365312593256 8.3765261365312593256 y final -7.4501193936364078496 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765261365312593256 8.3765261365312593256 y final -7.4501193936364078496 7.4501193936364078496 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765261365312593256 8.3765261365312593256 y final -7.4501193936364078496 7.4501193936364078496 z final -5.988146483791664032 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765261365312593256 8.3765261365312593256 y final -7.4501193936364078496 7.4501193936364078496 z final -5.988146483791664032 5.988146483791664032 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765261365312593256 8.3765261365312593256 y final -7.4501193936364078496 7.4501193936364078496 z final -5.988146483791664032 5.988146483791664032 xy final -3.6804507734356696632e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765261365312593256 8.3765261365312593256 y final -7.4501193936364078496 7.4501193936364078496 z final -5.988146483791664032 5.988146483791664032 xy final -3.6804507734356696632e-05 xz final -0.38736602570150358016 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3765261365312593256 8.3765261365312593256 y final -7.4501193936364078496 7.4501193936364078496 z final -5.988146483791664032 5.988146483791664032 xy final -3.6804507734356696632e-05 xz final -0.38736602570150358016 yz final -1.9536547942974014737e-05 remap Changing box ... triclinic box = (-8.3765261 -7.4482569 -5.9866494) to (8.3765261 7.4482569 5.9866494) with tilt (-3.6795307e-05 -0.38726918 -1.9531664e-05) triclinic box = (-8.3765261 -7.4501194 -5.9866494) to (8.3765261 7.4501194 5.9866494) with tilt (-3.6795307e-05 -0.38726918 -1.9531664e-05) triclinic box = (-8.3765261 -7.4501194 -5.9881465) to (8.3765261 7.4501194 5.9881465) with tilt (-3.6795307e-05 -0.38726918 -1.9531664e-05) triclinic box = (-8.3765261 -7.4501194 -5.9881465) to (8.3765261 7.4501194 5.9881465) with tilt (-3.6804508e-05 -0.38726918 -1.9531664e-05) triclinic box = (-8.3765261 -7.4501194 -5.9881465) to (8.3765261 7.4501194 5.9881465) with tilt (-3.6804508e-05 -0.38736603 -1.9531664e-05) triclinic box = (-8.3765261 -7.4501194 -5.9881465) to (8.3765261 7.4501194 5.9881465) with tilt (-3.6804508e-05 -0.38736603 -1.9536548e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201303 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020415967 estimated relative force accuracy = 6.1482077e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.00080144781 -3.8217537 -3174.558 3.062033 -1480.8087 1.6114278 -2700.4541 1.0895516 -88.131736 -3133.0451 3.0219917 -1461.4446 1.5903556 -2665.141 1.0753039 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378620268065393617 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378620268065393617 8.378620268065393617 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378620268065393617 8.378620268065393617 y final -7.4519819234848174716 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378620268065393617 8.378620268065393617 y final -7.4519819234848174716 7.4519819234848174716 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378620268065393617 8.378620268065393617 y final -7.4519819234848174716 7.4519819234848174716 z final -5.9896435204126126095 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378620268065393617 8.378620268065393617 y final -7.4519819234848174716 7.4519819234848174716 z final -5.9896435204126126095 5.9896435204126126095 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378620268065393617 8.378620268065393617 y final -7.4519819234848174716 7.4519819234848174716 z final -5.9896435204126126095 5.9896435204126126095 xy final -3.6813708861290292016e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378620268065393617 8.378620268065393617 y final -7.4519819234848174716 7.4519819234848174716 z final -5.9896435204126126095 5.9896435204126126095 xy final -3.6813708861290292016e-05 xz final -0.38746286720792899594 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.378620268065393617 8.378620268065393617 y final -7.4519819234848174716 7.4519819234848174716 z final -5.9896435204126126095 5.9896435204126126095 xy final -3.6813708861290292016e-05 xz final -0.38746286720792899594 yz final -1.9541432079959760972e-05 remap Changing box ... triclinic box = (-8.3786203 -7.4501194 -5.9881465) to (8.3786203 7.4501194 5.9881465) with tilt (-3.6804508e-05 -0.38736603 -1.9536548e-05) triclinic box = (-8.3786203 -7.4519819 -5.9881465) to (8.3786203 7.4519819 5.9881465) with tilt (-3.6804508e-05 -0.38736603 -1.9536548e-05) triclinic box = (-8.3786203 -7.4519819 -5.9896435) to (8.3786203 7.4519819 5.9896435) with tilt (-3.6804508e-05 -0.38736603 -1.9536548e-05) triclinic box = (-8.3786203 -7.4519819 -5.9896435) to (8.3786203 7.4519819 5.9896435) with tilt (-3.6813709e-05 -0.38736603 -1.9536548e-05) triclinic box = (-8.3786203 -7.4519819 -5.9896435) to (8.3786203 7.4519819 5.9896435) with tilt (-3.6813709e-05 -0.38746287 -1.9536548e-05) triclinic box = (-8.3786203 -7.4519819 -5.9896435) to (8.3786203 7.4519819 5.9896435) with tilt (-3.6813709e-05 -0.38746287 -1.9541432e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29200076 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020429823 estimated relative force accuracy = 6.1523804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.0054496765 -3.8217386 -3921.8036 -742.3495 -2226.6172 1.6115052 -2702.7275 1.0897468 -88.131386 -3870.5192 -732.64199 -2197.5003 1.590432 -2667.3846 1.0754965 Loop time of 4.7e-07 on 1 procs for 0 steps with 216 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90288 ave 90288 max 90288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90288 Ave neighs/atom = 418 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807143995995243557 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807143995995243557 8.3807143995995243557 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807143995995243557 8.3807143995995243557 y final -7.4538444533332253172 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807143995995243557 8.3807143995995243557 y final -7.4538444533332253172 7.4538444533332253172 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807143995995243557 8.3807143995995243557 y final -7.4538444533332253172 7.4538444533332253172 z final -5.9911405570335594106 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807143995995243557 8.3807143995995243557 y final -7.4538444533332253172 7.4538444533332253172 z final -5.9911405570335594106 5.9911405570335594106 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807143995995243557 8.3807143995995243557 y final -7.4538444533332253172 7.4538444533332253172 z final -5.9911405570335594106 5.9911405570335594106 xy final -3.6822909988223873849e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807143995995243557 8.3807143995995243557 y final -7.4538444533332253172 7.4538444533332253172 z final -5.9911405570335594106 5.9911405570335594106 xy final -3.6822909988223873849e-05 xz final -0.3875597087143543007 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807143995995243557 8.3807143995995243557 y final -7.4538444533332253172 7.4538444533332253172 z final -5.9911405570335594106 5.9911405570335594106 xy final -3.6822909988223873849e-05 xz final -0.3875597087143543007 yz final -1.9546316216945500431e-05 remap Changing box ... triclinic box = (-8.3807144 -7.4519819 -5.9896435) to (8.3807144 7.4519819 5.9896435) with tilt (-3.6813709e-05 -0.38746287 -1.9541432e-05) triclinic box = (-8.3807144 -7.4538445 -5.9896435) to (8.3807144 7.4538445 5.9896435) with tilt (-3.6813709e-05 -0.38746287 -1.9541432e-05) triclinic box = (-8.3807144 -7.4538445 -5.9911406) to (8.3807144 7.4538445 5.9911406) with tilt (-3.6813709e-05 -0.38746287 -1.9541432e-05) triclinic box = (-8.3807144 -7.4538445 -5.9911406) to (8.3807144 7.4538445 5.9911406) with tilt (-3.682291e-05 -0.38746287 -1.9541432e-05) triclinic box = (-8.3807144 -7.4538445 -5.9911406) to (8.3807144 7.4538445 5.9911406) with tilt (-3.682291e-05 -0.38755971 -1.9541432e-05) triclinic box = (-8.3807144 -7.4538445 -5.9911406) to (8.3807144 7.4538445 5.9911406) with tilt (-3.682291e-05 -0.38755971 -1.9546316e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198848 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020443687 estimated relative force accuracy = 6.1565556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.011120797 -3.8217179 -4667.7633 -1487.6004 -2971.6138 1.6123626 -2704.2472 1.0908419 -88.13091 -4606.7242 -1468.1475 -2932.7548 1.5912781 -2668.8845 1.0765773 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90288 ave 90288 max 90288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90288 Ave neighs/atom = 418 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828085311336586471 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828085311336586471 8.3828085311336586471 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828085311336586471 8.3828085311336586471 y final -7.4557069831816349392 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828085311336586471 8.3828085311336586471 y final -7.4557069831816349392 7.4557069831816349392 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828085311336586471 8.3828085311336586471 y final -7.4557069831816349392 7.4557069831816349392 z final -5.9926375936545079881 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828085311336586471 8.3828085311336586471 y final -7.4557069831816349392 7.4557069831816349392 z final -5.9926375936545079881 5.9926375936545079881 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828085311336586471 8.3828085311336586471 y final -7.4557069831816349392 7.4557069831816349392 z final -5.9926375936545079881 5.9926375936545079881 xy final -3.6832111115157462457e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828085311336586471 8.3828085311336586471 y final -7.4557069831816349392 7.4557069831816349392 z final -5.9926375936545079881 5.9926375936545079881 xy final -3.6832111115157462457e-05 xz final -0.38765655022077971648 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828085311336586471 8.3828085311336586471 y final -7.4557069831816349392 7.4557069831816349392 z final -5.9926375936545079881 5.9926375936545079881 xy final -3.6832111115157462457e-05 xz final -0.38765655022077971648 yz final -1.9551200353931246666e-05 remap Changing box ... triclinic box = (-8.3828085 -7.4538445 -5.9911406) to (8.3828085 7.4538445 5.9911406) with tilt (-3.682291e-05 -0.38755971 -1.9546316e-05) triclinic box = (-8.3828085 -7.455707 -5.9911406) to (8.3828085 7.455707 5.9911406) with tilt (-3.682291e-05 -0.38755971 -1.9546316e-05) triclinic box = (-8.3828085 -7.455707 -5.9926376) to (8.3828085 7.455707 5.9926376) with tilt (-3.682291e-05 -0.38755971 -1.9546316e-05) triclinic box = (-8.3828085 -7.455707 -5.9926376) to (8.3828085 7.455707 5.9926376) with tilt (-3.6832111e-05 -0.38755971 -1.9546316e-05) triclinic box = (-8.3828085 -7.455707 -5.9926376) to (8.3828085 7.455707 5.9926376) with tilt (-3.6832111e-05 -0.38765655 -1.9546316e-05) triclinic box = (-8.3828085 -7.455707 -5.9926376) to (8.3828085 7.455707 5.9926376) with tilt (-3.6832111e-05 -0.38765655 -1.95512e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197621 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020457559 estimated relative force accuracy = 6.1607333e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.016797217 -3.8216957 -5414.1518 -2232.1001 -3717.1271 1.6126753 -2705.6425 1.0911015 -88.130398 -5343.3523 -2202.9115 -3668.5192 1.5915867 -2670.2615 1.0768334 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90216 Ave neighs/atom = 417.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849026626677893859 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849026626677893859 8.3849026626677893859 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849026626677893859 8.3849026626677893859 y final -7.457569513030043673 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849026626677893859 8.3849026626677893859 y final -7.457569513030043673 7.457569513030043673 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849026626677893859 8.3849026626677893859 y final -7.457569513030043673 7.457569513030043673 z final -5.9941346302754547892 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849026626677893859 8.3849026626677893859 y final -7.457569513030043673 7.457569513030043673 z final -5.9941346302754547892 5.9941346302754547892 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849026626677893859 8.3849026626677893859 y final -7.457569513030043673 7.457569513030043673 z final -5.9941346302754547892 5.9941346302754547892 xy final -3.6841312242091051065e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849026626677893859 8.3849026626677893859 y final -7.457569513030043673 7.457569513030043673 z final -5.9941346302754547892 5.9941346302754547892 xy final -3.6841312242091051065e-05 xz final -0.38775339172720502123 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849026626677893859 8.3849026626677893859 y final -7.457569513030043673 7.457569513030043673 z final -5.9941346302754547892 5.9941346302754547892 xy final -3.6841312242091051065e-05 xz final -0.38775339172720502123 yz final -1.9556084490916986126e-05 remap Changing box ... triclinic box = (-8.3849027 -7.455707 -5.9926376) to (8.3849027 7.455707 5.9926376) with tilt (-3.6832111e-05 -0.38765655 -1.95512e-05) triclinic box = (-8.3849027 -7.4575695 -5.9926376) to (8.3849027 7.4575695 5.9926376) with tilt (-3.6832111e-05 -0.38765655 -1.95512e-05) triclinic box = (-8.3849027 -7.4575695 -5.9941346) to (8.3849027 7.4575695 5.9941346) with tilt (-3.6832111e-05 -0.38765655 -1.95512e-05) triclinic box = (-8.3849027 -7.4575695 -5.9941346) to (8.3849027 7.4575695 5.9941346) with tilt (-3.6841312e-05 -0.38765655 -1.95512e-05) triclinic box = (-8.3849027 -7.4575695 -5.9941346) to (8.3849027 7.4575695 5.9941346) with tilt (-3.6841312e-05 -0.38775339 -1.95512e-05) triclinic box = (-8.3849027 -7.4575695 -5.9941346) to (8.3849027 7.4575695 5.9941346) with tilt (-3.6841312e-05 -0.38775339 -1.9556084e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196394 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002047144 estimated relative force accuracy = 6.1649134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.022472916 -3.8216679 -6159.6639 -2975.9125 -4461.5886 1.6126844 -2707.3089 1.0908199 -88.129757 -6079.1156 -2936.9972 -4403.2456 1.5915957 -2671.9062 1.0765556 Loop time of 3.61e-07 on 1 procs for 0 steps with 216 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90000 ave 90000 max 90000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90000 Ave neighs/atom = 416.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869967942019236773 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869967942019236773 8.3869967942019236773 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869967942019236773 8.3869967942019236773 y final -7.459432042878453295 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869967942019236773 8.3869967942019236773 y final -7.459432042878453295 7.459432042878453295 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869967942019236773 8.3869967942019236773 y final -7.459432042878453295 7.459432042878453295 z final -5.9956316668964033667 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869967942019236773 8.3869967942019236773 y final -7.459432042878453295 7.459432042878453295 z final -5.9956316668964033667 5.9956316668964033667 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869967942019236773 8.3869967942019236773 y final -7.459432042878453295 7.459432042878453295 z final -5.9956316668964033667 5.9956316668964033667 xy final -3.6850513369024639674e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869967942019236773 8.3869967942019236773 y final -7.459432042878453295 7.459432042878453295 z final -5.9956316668964033667 5.9956316668964033667 xy final -3.6850513369024639674e-05 xz final -0.38785023323363043701 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869967942019236773 8.3869967942019236773 y final -7.459432042878453295 7.459432042878453295 z final -5.9956316668964033667 5.9956316668964033667 xy final -3.6850513369024639674e-05 xz final -0.38785023323363043701 yz final -1.9560968627902732361e-05 remap Changing box ... triclinic box = (-8.3869968 -7.4575695 -5.9941346) to (8.3869968 7.4575695 5.9941346) with tilt (-3.6841312e-05 -0.38775339 -1.9556084e-05) triclinic box = (-8.3869968 -7.459432 -5.9941346) to (8.3869968 7.459432 5.9941346) with tilt (-3.6841312e-05 -0.38775339 -1.9556084e-05) triclinic box = (-8.3869968 -7.459432 -5.9956317) to (8.3869968 7.459432 5.9956317) with tilt (-3.6841312e-05 -0.38775339 -1.9556084e-05) triclinic box = (-8.3869968 -7.459432 -5.9956317) to (8.3869968 7.459432 5.9956317) with tilt (-3.6850513e-05 -0.38775339 -1.9556084e-05) triclinic box = (-8.3869968 -7.459432 -5.9956317) to (8.3869968 7.459432 5.9956317) with tilt (-3.6850513e-05 -0.38785023 -1.9556084e-05) triclinic box = (-8.3869968 -7.459432 -5.9956317) to (8.3869968 7.459432 5.9956317) with tilt (-3.6850513e-05 -0.38785023 -1.9560969e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29195167 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020485329 estimated relative force accuracy = 6.169096e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.028150127 -3.8216358 -6904.6243 -3718.983 -5205.6813 1.6146198 -2708.6888 1.0911756 -88.129017 -6814.3343 -3670.3508 -5137.608 1.5935059 -2673.268 1.0769066 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90000 ave 90000 max 90000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90000 Ave neighs/atom = 416.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890909257360561924 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890909257360561924 8.3890909257360561924 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890909257360561924 8.3890909257360561924 y final -7.461294572726862917 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890909257360561924 8.3890909257360561924 y final -7.461294572726862917 7.461294572726862917 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890909257360561924 8.3890909257360561924 y final -7.461294572726862917 7.461294572726862917 z final -5.9971287035173519442 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890909257360561924 8.3890909257360561924 y final -7.461294572726862917 7.461294572726862917 z final -5.9971287035173519442 5.9971287035173519442 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890909257360561924 8.3890909257360561924 y final -7.461294572726862917 7.461294572726862917 z final -5.9971287035173519442 5.9971287035173519442 xy final -3.6859714495958235058e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890909257360561924 8.3890909257360561924 y final -7.461294572726862917 7.461294572726862917 z final -5.9971287035173519442 5.9971287035173519442 xy final -3.6859714495958235058e-05 xz final -0.38794707474005585279 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890909257360561924 8.3890909257360561924 y final -7.461294572726862917 7.461294572726862917 z final -5.9971287035173519442 5.9971287035173519442 xy final -3.6859714495958235058e-05 xz final -0.38794707474005585279 yz final -1.9565852764888475208e-05 remap Changing box ... triclinic box = (-8.3890909 -7.459432 -5.9956317) to (8.3890909 7.459432 5.9956317) with tilt (-3.6850513e-05 -0.38785023 -1.9560969e-05) triclinic box = (-8.3890909 -7.4612946 -5.9956317) to (8.3890909 7.4612946 5.9956317) with tilt (-3.6850513e-05 -0.38785023 -1.9560969e-05) triclinic box = (-8.3890909 -7.4612946 -5.9971287) to (8.3890909 7.4612946 5.9971287) with tilt (-3.6850513e-05 -0.38785023 -1.9560969e-05) triclinic box = (-8.3890909 -7.4612946 -5.9971287) to (8.3890909 7.4612946 5.9971287) with tilt (-3.6859714e-05 -0.38785023 -1.9560969e-05) triclinic box = (-8.3890909 -7.4612946 -5.9971287) to (8.3890909 7.4612946 5.9971287) with tilt (-3.6859714e-05 -0.38794707 -1.9560969e-05) triclinic box = (-8.3890909 -7.4612946 -5.9971287) to (8.3890909 7.4612946 5.9971287) with tilt (-3.6859714e-05 -0.38794707 -1.9565853e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2919394 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020499226 estimated relative force accuracy = 6.1732811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.033827773 -3.8215827 -7645.0064 -4461.3195 -5944.2047 1.6147264 -2711.6185 1.0920163 -88.127792 -7545.0347 -4402.98 -5866.4739 1.593611 -2676.1594 1.0777363 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89856 ave 89856 max 89856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89856 Ave neighs/atom = 416 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3911850572701887074 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3911850572701887074 8.3911850572701887074 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3911850572701887074 8.3911850572701887074 y final -7.4631571025752707627 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3911850572701887074 8.3911850572701887074 y final -7.4631571025752707627 7.4631571025752707627 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3911850572701887074 8.3911850572701887074 y final -7.4631571025752707627 7.4631571025752707627 z final -5.9986257401382987453 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3911850572701887074 8.3911850572701887074 y final -7.4631571025752707627 7.4631571025752707627 z final -5.9986257401382987453 5.9986257401382987453 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3911850572701887074 8.3911850572701887074 y final -7.4631571025752707627 7.4631571025752707627 z final -5.9986257401382987453 5.9986257401382987453 xy final -3.686891562289181689e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3911850572701887074 8.3911850572701887074 y final -7.4631571025752707627 7.4631571025752707627 z final -5.9986257401382987453 5.9986257401382987453 xy final -3.686891562289181689e-05 xz final -0.38804391624648115755 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3911850572701887074 8.3911850572701887074 y final -7.4631571025752707627 7.4631571025752707627 z final -5.9986257401382987453 5.9986257401382987453 xy final -3.686891562289181689e-05 xz final -0.38804391624648115755 yz final -1.9570736901874218055e-05 remap Changing box ... triclinic box = (-8.3911851 -7.4612946 -5.9971287) to (8.3911851 7.4612946 5.9971287) with tilt (-3.6859714e-05 -0.38794707 -1.9565853e-05) triclinic box = (-8.3911851 -7.4631571 -5.9971287) to (8.3911851 7.4631571 5.9971287) with tilt (-3.6859714e-05 -0.38794707 -1.9565853e-05) triclinic box = (-8.3911851 -7.4631571 -5.9986257) to (8.3911851 7.4631571 5.9986257) with tilt (-3.6859714e-05 -0.38794707 -1.9565853e-05) triclinic box = (-8.3911851 -7.4631571 -5.9986257) to (8.3911851 7.4631571 5.9986257) with tilt (-3.6868916e-05 -0.38794707 -1.9565853e-05) triclinic box = (-8.3911851 -7.4631571 -5.9986257) to (8.3911851 7.4631571 5.9986257) with tilt (-3.6868916e-05 -0.38804392 -1.9565853e-05) triclinic box = (-8.3911851 -7.4631571 -5.9986257) to (8.3911851 7.4631571 5.9986257) with tilt (-3.6868916e-05 -0.38804392 -1.9570737e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192713 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020513132 estimated relative force accuracy = 6.1774686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.039506189 -3.8215402 -8388.421 -5202.4982 -6686.7887 1.6146214 -2712.9383 1.0909002 -88.126811 -8278.7279 -5134.4665 -6599.3473 1.5935074 -2677.4619 1.0766348 Loop time of 3.3e-07 on 1 procs for 0 steps with 216 atoms 303.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932791888043212225 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932791888043212225 8.3932791888043212225 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932791888043212225 8.3932791888043212225 y final -7.4650196324236803846 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932791888043212225 8.3932791888043212225 y final -7.4650196324236803846 7.4650196324236803846 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932791888043212225 8.3932791888043212225 y final -7.4650196324236803846 7.4650196324236803846 z final -6.0001227767592473228 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932791888043212225 8.3932791888043212225 y final -7.4650196324236803846 7.4650196324236803846 z final -6.0001227767592473228 6.0001227767592473228 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932791888043212225 8.3932791888043212225 y final -7.4650196324236803846 7.4650196324236803846 z final -6.0001227767592473228 6.0001227767592473228 xy final -3.6878116749825412275e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932791888043212225 8.3932791888043212225 y final -7.4650196324236803846 7.4650196324236803846 z final -6.0001227767592473228 6.0001227767592473228 xy final -3.6878116749825412275e-05 xz final -0.38814075775290657333 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932791888043212225 8.3932791888043212225 y final -7.4650196324236803846 7.4650196324236803846 z final -6.0001227767592473228 6.0001227767592473228 xy final -3.6878116749825412275e-05 xz final -0.38814075775290657333 yz final -1.9575621038859964291e-05 remap Changing box ... triclinic box = (-8.3932792 -7.4631571 -5.9986257) to (8.3932792 7.4631571 5.9986257) with tilt (-3.6868916e-05 -0.38804392 -1.9570737e-05) triclinic box = (-8.3932792 -7.4650196 -5.9986257) to (8.3932792 7.4650196 5.9986257) with tilt (-3.6868916e-05 -0.38804392 -1.9570737e-05) triclinic box = (-8.3932792 -7.4650196 -6.0001228) to (8.3932792 7.4650196 6.0001228) with tilt (-3.6868916e-05 -0.38804392 -1.9570737e-05) triclinic box = (-8.3932792 -7.4650196 -6.0001228) to (8.3932792 7.4650196 6.0001228) with tilt (-3.6878117e-05 -0.38804392 -1.9570737e-05) triclinic box = (-8.3932792 -7.4650196 -6.0001228) to (8.3932792 7.4650196 6.0001228) with tilt (-3.6878117e-05 -0.38814076 -1.9570737e-05) triclinic box = (-8.3932792 -7.4650196 -6.0001228) to (8.3932792 7.4650196 6.0001228) with tilt (-3.6878117e-05 -0.38814076 -1.9575621e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191486 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020527045 estimated relative force accuracy = 6.1816587e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.045184158 -3.8214925 -9131.1769 -5942.8292 -7428.6682 1.6146109 -2714.3269 1.092002 -88.12571 -9011.7709 -5865.1164 -7331.5254 1.593497 -2678.8323 1.0777222 Loop time of 3.41e-07 on 1 procs for 0 steps with 216 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953733203384555139 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953733203384555139 8.3953733203384555139 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953733203384555139 8.3953733203384555139 y final -7.4668821622720900066 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953733203384555139 8.3953733203384555139 y final -7.4668821622720900066 7.4668821622720900066 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953733203384555139 8.3953733203384555139 y final -7.4668821622720900066 7.4668821622720900066 z final -6.0016198133801959003 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953733203384555139 8.3953733203384555139 y final -7.4668821622720900066 7.4668821622720900066 z final -6.0016198133801959003 6.0016198133801959003 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953733203384555139 8.3953733203384555139 y final -7.4668821622720900066 7.4668821622720900066 z final -6.0016198133801959003 6.0016198133801959003 xy final -3.6887317876759000883e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953733203384555139 8.3953733203384555139 y final -7.4668821622720900066 7.4668821622720900066 z final -6.0016198133801959003 6.0016198133801959003 xy final -3.6887317876759000883e-05 xz final -0.38823759925933198911 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953733203384555139 8.3953733203384555139 y final -7.4668821622720900066 7.4668821622720900066 z final -6.0016198133801959003 6.0016198133801959003 xy final -3.6887317876759000883e-05 xz final -0.38823759925933198911 yz final -1.9580505175845707138e-05 remap Changing box ... triclinic box = (-8.3953733 -7.4650196 -6.0001228) to (8.3953733 7.4650196 6.0001228) with tilt (-3.6878117e-05 -0.38814076 -1.9575621e-05) triclinic box = (-8.3953733 -7.4668822 -6.0001228) to (8.3953733 7.4668822 6.0001228) with tilt (-3.6878117e-05 -0.38814076 -1.9575621e-05) triclinic box = (-8.3953733 -7.4668822 -6.0016198) to (8.3953733 7.4668822 6.0016198) with tilt (-3.6878117e-05 -0.38814076 -1.9575621e-05) triclinic box = (-8.3953733 -7.4668822 -6.0016198) to (8.3953733 7.4668822 6.0016198) with tilt (-3.6887318e-05 -0.38814076 -1.9575621e-05) triclinic box = (-8.3953733 -7.4668822 -6.0016198) to (8.3953733 7.4668822 6.0016198) with tilt (-3.6887318e-05 -0.3882376 -1.9575621e-05) triclinic box = (-8.3953733 -7.4668822 -6.0016198) to (8.3953733 7.4668822 6.0016198) with tilt (-3.6887318e-05 -0.3882376 -1.9580505e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190259 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020540967 estimated relative force accuracy = 6.1858512e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.050862965 -3.8214413 -9873.2389 -6683.0655 -8169.8213 1.6160716 -2715.7744 1.0928414 -88.124531 -9744.1291 -6595.6729 -8062.9868 1.5949386 -2680.261 1.0785506 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974674518725862526 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974674518725862526 8.3974674518725862526 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974674518725862526 8.3974674518725862526 y final -7.4687446921204987405 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974674518725862526 8.3974674518725862526 y final -7.4687446921204987405 7.4687446921204987405 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974674518725862526 8.3974674518725862526 y final -7.4687446921204987405 7.4687446921204987405 z final -6.0031168500011427014 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974674518725862526 8.3974674518725862526 y final -7.4687446921204987405 7.4687446921204987405 z final -6.0031168500011427014 6.0031168500011427014 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974674518725862526 8.3974674518725862526 y final -7.4687446921204987405 7.4687446921204987405 z final -6.0031168500011427014 6.0031168500011427014 xy final -3.6896519003692589491e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974674518725862526 8.3974674518725862526 y final -7.4687446921204987405 7.4687446921204987405 z final -6.0031168500011427014 6.0031168500011427014 xy final -3.6896519003692589491e-05 xz final -0.38833444076575729387 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974674518725862526 8.3974674518725862526 y final -7.4687446921204987405 7.4687446921204987405 z final -6.0031168500011427014 6.0031168500011427014 xy final -3.6896519003692589491e-05 xz final -0.38833444076575729387 yz final -1.9585389312831449985e-05 remap Changing box ... triclinic box = (-8.3974675 -7.4668822 -6.0016198) to (8.3974675 7.4668822 6.0016198) with tilt (-3.6887318e-05 -0.3882376 -1.9580505e-05) triclinic box = (-8.3974675 -7.4687447 -6.0016198) to (8.3974675 7.4687447 6.0016198) with tilt (-3.6887318e-05 -0.3882376 -1.9580505e-05) triclinic box = (-8.3974675 -7.4687447 -6.0031169) to (8.3974675 7.4687447 6.0031169) with tilt (-3.6887318e-05 -0.3882376 -1.9580505e-05) triclinic box = (-8.3974675 -7.4687447 -6.0031169) to (8.3974675 7.4687447 6.0031169) with tilt (-3.6896519e-05 -0.3882376 -1.9580505e-05) triclinic box = (-8.3974675 -7.4687447 -6.0031169) to (8.3974675 7.4687447 6.0031169) with tilt (-3.6896519e-05 -0.38833444 -1.9580505e-05) triclinic box = (-8.3974675 -7.4687447 -6.0031169) to (8.3974675 7.4687447 6.0031169) with tilt (-3.6896519e-05 -0.38833444 -1.9585389e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189032 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020554897 estimated relative force accuracy = 6.1900462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.056541602 -3.8213854 -10614.617 -7422.4513 -8910.3431 1.6164504 -2717.1334 1.0921732 -88.123241 -10475.812 -7325.3898 -8793.8249 1.5953125 -2681.6022 1.0778911 Loop time of 3.51e-07 on 1 procs for 0 steps with 216 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995615834067205441 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995615834067205441 8.3995615834067205441 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995615834067205441 8.3995615834067205441 y final -7.4706072219689083624 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995615834067205441 8.3995615834067205441 y final -7.4706072219689083624 7.4706072219689083624 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995615834067205441 8.3995615834067205441 y final -7.4706072219689083624 7.4706072219689083624 z final -6.0046138866220912789 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995615834067205441 8.3995615834067205441 y final -7.4706072219689083624 7.4706072219689083624 z final -6.0046138866220912789 6.0046138866220912789 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995615834067205441 8.3995615834067205441 y final -7.4706072219689083624 7.4706072219689083624 z final -6.0046138866220912789 6.0046138866220912789 xy final -3.69057201306261781e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995615834067205441 8.3995615834067205441 y final -7.4706072219689083624 7.4706072219689083624 z final -6.0046138866220912789 6.0046138866220912789 xy final -3.69057201306261781e-05 xz final -0.38843128227218270965 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995615834067205441 8.3995615834067205441 y final -7.4706072219689083624 7.4706072219689083624 z final -6.0046138866220912789 6.0046138866220912789 xy final -3.69057201306261781e-05 xz final -0.38843128227218270965 yz final -1.9590273449817192832e-05 remap Changing box ... triclinic box = (-8.3995616 -7.4687447 -6.0031169) to (8.3995616 7.4687447 6.0031169) with tilt (-3.6896519e-05 -0.38833444 -1.9585389e-05) triclinic box = (-8.3995616 -7.4706072 -6.0031169) to (8.3995616 7.4706072 6.0031169) with tilt (-3.6896519e-05 -0.38833444 -1.9585389e-05) triclinic box = (-8.3995616 -7.4706072 -6.0046139) to (8.3995616 7.4706072 6.0046139) with tilt (-3.6896519e-05 -0.38833444 -1.9585389e-05) triclinic box = (-8.3995616 -7.4706072 -6.0046139) to (8.3995616 7.4706072 6.0046139) with tilt (-3.690572e-05 -0.38833444 -1.9585389e-05) triclinic box = (-8.3995616 -7.4706072 -6.0046139) to (8.3995616 7.4706072 6.0046139) with tilt (-3.690572e-05 -0.38843128 -1.9585389e-05) triclinic box = (-8.3995616 -7.4706072 -6.0046139) to (8.3995616 7.4706072 6.0046139) with tilt (-3.690572e-05 -0.38843128 -1.9590273e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187805 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020568835 estimated relative force accuracy = 6.1942437e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.062223626 -3.8213191 -11354.214 -8159.3748 -9648.6094 1.4087223 -2718.3901 1.1427162 -88.121713 -11205.738 -8052.6769 -9522.4371 1.3903008 -2682.8424 1.1277733 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016557149408530591 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016557149408530591 8.4016557149408530591 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016557149408530591 8.4016557149408530591 y final -7.4724697518173162081 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016557149408530591 8.4016557149408530591 y final -7.4724697518173162081 7.4724697518173162081 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016557149408530591 8.4016557149408530591 y final -7.4724697518173162081 7.4724697518173162081 z final -6.00611092324303808 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016557149408530591 8.4016557149408530591 y final -7.4724697518173162081 7.4724697518173162081 z final -6.00611092324303808 6.00611092324303808 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016557149408530591 8.4016557149408530591 y final -7.4724697518173162081 7.4724697518173162081 z final -6.00611092324303808 6.00611092324303808 xy final -3.6914921257559759932e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016557149408530591 8.4016557149408530591 y final -7.4724697518173162081 7.4724697518173162081 z final -6.00611092324303808 6.00611092324303808 xy final -3.6914921257559759932e-05 xz final -0.38852812377860806992 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016557149408530591 8.4016557149408530591 y final -7.4724697518173162081 7.4724697518173162081 z final -6.00611092324303808 6.00611092324303808 xy final -3.6914921257559759932e-05 xz final -0.38852812377860806992 yz final -1.959515758680293568e-05 remap Changing box ... triclinic box = (-8.4016557 -7.4706072 -6.0046139) to (8.4016557 7.4706072 6.0046139) with tilt (-3.690572e-05 -0.38843128 -1.9590273e-05) triclinic box = (-8.4016557 -7.4724698 -6.0046139) to (8.4016557 7.4724698 6.0046139) with tilt (-3.690572e-05 -0.38843128 -1.9590273e-05) triclinic box = (-8.4016557 -7.4724698 -6.0061109) to (8.4016557 7.4724698 6.0061109) with tilt (-3.690572e-05 -0.38843128 -1.9590273e-05) triclinic box = (-8.4016557 -7.4724698 -6.0061109) to (8.4016557 7.4724698 6.0061109) with tilt (-3.6914921e-05 -0.38843128 -1.9590273e-05) triclinic box = (-8.4016557 -7.4724698 -6.0061109) to (8.4016557 7.4724698 6.0061109) with tilt (-3.6914921e-05 -0.38852812 -1.9590273e-05) triclinic box = (-8.4016557 -7.4724698 -6.0061109) to (8.4016557 7.4724698 6.0061109) with tilt (-3.6914921e-05 -0.38852812 -1.9595158e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186579 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020582782 estimated relative force accuracy = 6.1984436e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.067903252 -3.8212496 -12092.112 -8897.2157 -10386.74 1.6171666 -2718.874 1.0938097 -88.120109 -11933.986 -8780.8692 -10250.916 1.5960193 -2683.32 1.0795063 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037498464749855742 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037498464749855742 8.4037498464749855742 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037498464749855742 8.4037498464749855742 y final -7.4743322816657258301 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037498464749855742 8.4037498464749855742 y final -7.4743322816657258301 7.4743322816657258301 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037498464749855742 8.4037498464749855742 y final -7.4743322816657258301 7.4743322816657258301 z final -6.0076079598639866575 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037498464749855742 8.4037498464749855742 y final -7.4743322816657258301 7.4743322816657258301 z final -6.0076079598639866575 6.0076079598639866575 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037498464749855742 8.4037498464749855742 y final -7.4743322816657258301 7.4743322816657258301 z final -6.0076079598639866575 6.0076079598639866575 xy final -3.6924122384493355317e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037498464749855742 8.4037498464749855742 y final -7.4743322816657258301 7.4743322816657258301 z final -6.0076079598639866575 6.0076079598639866575 xy final -3.6924122384493355317e-05 xz final -0.38862496528503343018 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037498464749855742 8.4037498464749855742 y final -7.4743322816657258301 7.4743322816657258301 z final -6.0076079598639866575 6.0076079598639866575 xy final -3.6924122384493355317e-05 xz final -0.38862496528503343018 yz final -1.9600041723788678527e-05 remap Changing box ... triclinic box = (-8.4037498 -7.4724698 -6.0061109) to (8.4037498 7.4724698 6.0061109) with tilt (-3.6914921e-05 -0.38852812 -1.9595158e-05) triclinic box = (-8.4037498 -7.4743323 -6.0061109) to (8.4037498 7.4743323 6.0061109) with tilt (-3.6914921e-05 -0.38852812 -1.9595158e-05) triclinic box = (-8.4037498 -7.4743323 -6.007608) to (8.4037498 7.4743323 6.007608) with tilt (-3.6914921e-05 -0.38852812 -1.9595158e-05) triclinic box = (-8.4037498 -7.4743323 -6.007608) to (8.4037498 7.4743323 6.007608) with tilt (-3.6924122e-05 -0.38852812 -1.9595158e-05) triclinic box = (-8.4037498 -7.4743323 -6.007608) to (8.4037498 7.4743323 6.007608) with tilt (-3.6924122e-05 -0.38862497 -1.9595158e-05) triclinic box = (-8.4037498 -7.4743323 -6.007608) to (8.4037498 7.4743323 6.007608) with tilt (-3.6924122e-05 -0.38862497 -1.9600042e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185352 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020596737 estimated relative force accuracy = 6.2026461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.073583616 -3.8211791 -12831.374 -9634.4454 -11125.109 1.6177442 -2720.299 1.0944645 -88.118484 -12663.582 -9508.4584 -10979.629 1.5965894 -2684.7264 1.0801525 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058439780091198656 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058439780091198656 8.4058439780091198656 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058439780091198656 8.4058439780091198656 y final -7.4761948115141354521 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058439780091198656 8.4058439780091198656 y final -7.4761948115141354521 7.4761948115141354521 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058439780091198656 8.4058439780091198656 y final -7.4761948115141354521 7.4761948115141354521 z final -6.0091049964849352349 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058439780091198656 8.4058439780091198656 y final -7.4761948115141354521 7.4761948115141354521 z final -6.0091049964849352349 6.0091049964849352349 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058439780091198656 8.4058439780091198656 y final -7.4761948115141354521 7.4761948115141354521 z final -6.0091049964849352349 6.0091049964849352349 xy final -3.6933323511426943925e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058439780091198656 8.4058439780091198656 y final -7.4761948115141354521 7.4761948115141354521 z final -6.0091049964849352349 6.0091049964849352349 xy final -3.6933323511426943925e-05 xz final -0.38872180679145884596 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058439780091198656 8.4058439780091198656 y final -7.4761948115141354521 7.4761948115141354521 z final -6.0091049964849352349 6.0091049964849352349 xy final -3.6933323511426943925e-05 xz final -0.38872180679145884596 yz final -1.9604925860774424762e-05 remap Changing box ... triclinic box = (-8.405844 -7.4743323 -6.007608) to (8.405844 7.4743323 6.007608) with tilt (-3.6924122e-05 -0.38862497 -1.9600042e-05) triclinic box = (-8.405844 -7.4761948 -6.007608) to (8.405844 7.4761948 6.007608) with tilt (-3.6924122e-05 -0.38862497 -1.9600042e-05) triclinic box = (-8.405844 -7.4761948 -6.009105) to (8.405844 7.4761948 6.009105) with tilt (-3.6924122e-05 -0.38862497 -1.9600042e-05) triclinic box = (-8.405844 -7.4761948 -6.009105) to (8.405844 7.4761948 6.009105) with tilt (-3.6933324e-05 -0.38862497 -1.9600042e-05) triclinic box = (-8.405844 -7.4761948 -6.009105) to (8.405844 7.4761948 6.009105) with tilt (-3.6933324e-05 -0.38872181 -1.9600042e-05) triclinic box = (-8.405844 -7.4761948 -6.009105) to (8.405844 7.4761948 6.009105) with tilt (-3.6933324e-05 -0.38872181 -1.9604926e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184126 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.000206107 estimated relative force accuracy = 6.206851e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.079263089 -3.8211038 -13569.828 -10371.09 -11862.657 1.6191846 -2721.734 1.0946845 -88.116747 -13392.379 -10235.47 -11707.533 1.598011 -2686.1426 1.0803696 Loop time of 3.41e-07 on 1 procs for 0 steps with 216 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89640 ave 89640 max 89640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89640 Ave neighs/atom = 415 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079381095432506044 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079381095432506044 8.4079381095432506044 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079381095432506044 8.4079381095432506044 y final -7.4780573413625441859 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079381095432506044 8.4079381095432506044 y final -7.4780573413625441859 7.4780573413625441859 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079381095432506044 8.4079381095432506044 y final -7.4780573413625441859 7.4780573413625441859 z final -6.0106020331058820361 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079381095432506044 8.4079381095432506044 y final -7.4780573413625441859 7.4780573413625441859 z final -6.0106020331058820361 6.0106020331058820361 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079381095432506044 8.4079381095432506044 y final -7.4780573413625441859 7.4780573413625441859 z final -6.0106020331058820361 6.0106020331058820361 xy final -3.6942524638360532533e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079381095432506044 8.4079381095432506044 y final -7.4780573413625441859 7.4780573413625441859 z final -6.0106020331058820361 6.0106020331058820361 xy final -3.6942524638360532533e-05 xz final -0.38881864829788420623 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079381095432506044 8.4079381095432506044 y final -7.4780573413625441859 7.4780573413625441859 z final -6.0106020331058820361 6.0106020331058820361 xy final -3.6942524638360532533e-05 xz final -0.38881864829788420623 yz final -1.9609809997760164221e-05 remap Changing box ... triclinic box = (-8.4079381 -7.4761948 -6.009105) to (8.4079381 7.4761948 6.009105) with tilt (-3.6933324e-05 -0.38872181 -1.9604926e-05) triclinic box = (-8.4079381 -7.4780573 -6.009105) to (8.4079381 7.4780573 6.009105) with tilt (-3.6933324e-05 -0.38872181 -1.9604926e-05) triclinic box = (-8.4079381 -7.4780573 -6.010602) to (8.4079381 7.4780573 6.010602) with tilt (-3.6933324e-05 -0.38872181 -1.9604926e-05) triclinic box = (-8.4079381 -7.4780573 -6.010602) to (8.4079381 7.4780573 6.010602) with tilt (-3.6942525e-05 -0.38872181 -1.9604926e-05) triclinic box = (-8.4079381 -7.4780573 -6.010602) to (8.4079381 7.4780573 6.010602) with tilt (-3.6942525e-05 -0.38881865 -1.9604926e-05) triclinic box = (-8.4079381 -7.4780573 -6.010602) to (8.4079381 7.4780573 6.010602) with tilt (-3.6942525e-05 -0.38881865 -1.960981e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182899 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020624671 estimated relative force accuracy = 6.2110584e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.084943356 -3.8210231 -14307.546 -11106.909 -12599.508 1.6187138 -2723.1049 1.0943181 -88.114886 -14120.45 -10961.667 -12434.747 1.5975463 -2687.4956 1.080008 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89568 ave 89568 max 89568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89568 Ave neighs/atom = 414.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100322410773848958 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100322410773848958 8.4100322410773848958 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100322410773848958 8.4100322410773848958 y final -7.4799198712109538079 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100322410773848958 8.4100322410773848958 y final -7.4799198712109538079 7.4799198712109538079 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100322410773848958 8.4100322410773848958 y final -7.4799198712109538079 7.4799198712109538079 z final -6.0120990697268306135 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100322410773848958 8.4100322410773848958 y final -7.4799198712109538079 7.4799198712109538079 z final -6.0120990697268306135 6.0120990697268306135 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100322410773848958 8.4100322410773848958 y final -7.4799198712109538079 7.4799198712109538079 z final -6.0120990697268306135 6.0120990697268306135 xy final -3.6951725765294121142e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100322410773848958 8.4100322410773848958 y final -7.4799198712109538079 7.4799198712109538079 z final -6.0120990697268306135 6.0120990697268306135 xy final -3.6951725765294121142e-05 xz final -0.38891548980430962201 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100322410773848958 8.4100322410773848958 y final -7.4799198712109538079 7.4799198712109538079 z final -6.0120990697268306135 6.0120990697268306135 xy final -3.6951725765294121142e-05 xz final -0.38891548980430962201 yz final -1.9614694134745910457e-05 remap Changing box ... triclinic box = (-8.4100322 -7.4780573 -6.010602) to (8.4100322 7.4780573 6.010602) with tilt (-3.6942525e-05 -0.38881865 -1.960981e-05) triclinic box = (-8.4100322 -7.4799199 -6.010602) to (8.4100322 7.4799199 6.010602) with tilt (-3.6942525e-05 -0.38881865 -1.960981e-05) triclinic box = (-8.4100322 -7.4799199 -6.0120991) to (8.4100322 7.4799199 6.0120991) with tilt (-3.6942525e-05 -0.38881865 -1.960981e-05) triclinic box = (-8.4100322 -7.4799199 -6.0120991) to (8.4100322 7.4799199 6.0120991) with tilt (-3.6951726e-05 -0.38881865 -1.960981e-05) triclinic box = (-8.4100322 -7.4799199 -6.0120991) to (8.4100322 7.4799199 6.0120991) with tilt (-3.6951726e-05 -0.38891549 -1.960981e-05) triclinic box = (-8.4100322 -7.4799199 -6.0120991) to (8.4100322 7.4799199 6.0120991) with tilt (-3.6951726e-05 -0.38891549 -1.9614694e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181673 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002063865 estimated relative force accuracy = 6.2152683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.090621406 -3.8209352 -15043.117 -11842.004 -13334.806 1.6190018 -2723.5502 1.0953064 -88.112859 -14846.402 -11687.149 -13160.43 1.5978306 -2687.935 1.0809834 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5294 ave 5294 max 5294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89568 ave 89568 max 89568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89568 Ave neighs/atom = 414.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121263726115174109 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121263726115174109 8.4121263726115174109 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121263726115174109 8.4121263726115174109 y final -7.4817824010593634299 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121263726115174109 8.4121263726115174109 y final -7.4817824010593634299 7.4817824010593634299 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121263726115174109 8.4121263726115174109 y final -7.4817824010593634299 7.4817824010593634299 z final -6.013596106347779191 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121263726115174109 8.4121263726115174109 y final -7.4817824010593634299 7.4817824010593634299 z final -6.013596106347779191 6.013596106347779191 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121263726115174109 8.4121263726115174109 y final -7.4817824010593634299 7.4817824010593634299 z final -6.013596106347779191 6.013596106347779191 xy final -3.6960926892227716526e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121263726115174109 8.4121263726115174109 y final -7.4817824010593634299 7.4817824010593634299 z final -6.013596106347779191 6.013596106347779191 xy final -3.6960926892227716526e-05 xz final -0.38901233131073498228 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121263726115174109 8.4121263726115174109 y final -7.4817824010593634299 7.4817824010593634299 z final -6.013596106347779191 6.013596106347779191 xy final -3.6960926892227716526e-05 xz final -0.38901233131073498228 yz final -1.9619578271731656692e-05 remap Changing box ... triclinic box = (-8.4121264 -7.4799199 -6.0120991) to (8.4121264 7.4799199 6.0120991) with tilt (-3.6951726e-05 -0.38891549 -1.9614694e-05) triclinic box = (-8.4121264 -7.4817824 -6.0120991) to (8.4121264 7.4817824 6.0120991) with tilt (-3.6951726e-05 -0.38891549 -1.9614694e-05) triclinic box = (-8.4121264 -7.4817824 -6.0135961) to (8.4121264 7.4817824 6.0135961) with tilt (-3.6951726e-05 -0.38891549 -1.9614694e-05) triclinic box = (-8.4121264 -7.4817824 -6.0135961) to (8.4121264 7.4817824 6.0135961) with tilt (-3.6960927e-05 -0.38891549 -1.9614694e-05) triclinic box = (-8.4121264 -7.4817824 -6.0135961) to (8.4121264 7.4817824 6.0135961) with tilt (-3.6960927e-05 -0.38901233 -1.9614694e-05) triclinic box = (-8.4121264 -7.4817824 -6.0135961) to (8.4121264 7.4817824 6.0135961) with tilt (-3.6960927e-05 -0.38901233 -1.9619578e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180446 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020652638 estimated relative force accuracy = 6.2194806e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.096302339 -3.8208455 -15779.475 -12576.458 -14070.248 1.6207444 -2724.9974 1.09524 -88.110792 -15573.131 -12411.999 -13886.255 1.5995503 -2689.3634 1.0809178 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5294 ave 5294 max 5294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89568 ave 89568 max 89568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89568 Ave neighs/atom = 414.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142205041456499259 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142205041456499259 8.4142205041456499259 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142205041456499259 8.4142205041456499259 y final -7.4836449309077712755 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142205041456499259 8.4142205041456499259 y final -7.4836449309077712755 7.4836449309077712755 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142205041456499259 8.4142205041456499259 y final -7.4836449309077712755 7.4836449309077712755 z final -6.0150931429687259921 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142205041456499259 8.4142205041456499259 y final -7.4836449309077712755 7.4836449309077712755 z final -6.0150931429687259921 6.0150931429687259921 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142205041456499259 8.4142205041456499259 y final -7.4836449309077712755 7.4836449309077712755 z final -6.0150931429687259921 6.0150931429687259921 xy final -3.6970128019161298358e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142205041456499259 8.4142205041456499259 y final -7.4836449309077712755 7.4836449309077712755 z final -6.0150931429687259921 6.0150931429687259921 xy final -3.6970128019161298358e-05 xz final -0.38910917281716034255 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142205041456499259 8.4142205041456499259 y final -7.4836449309077712755 7.4836449309077712755 z final -6.0150931429687259921 6.0150931429687259921 xy final -3.6970128019161298358e-05 xz final -0.38910917281716034255 yz final -1.9624462408717396151e-05 remap Changing box ... triclinic box = (-8.4142205 -7.4817824 -6.0135961) to (8.4142205 7.4817824 6.0135961) with tilt (-3.6960927e-05 -0.38901233 -1.9619578e-05) triclinic box = (-8.4142205 -7.4836449 -6.0135961) to (8.4142205 7.4836449 6.0135961) with tilt (-3.6960927e-05 -0.38901233 -1.9619578e-05) triclinic box = (-8.4142205 -7.4836449 -6.0150931) to (8.4142205 7.4836449 6.0150931) with tilt (-3.6960927e-05 -0.38901233 -1.9619578e-05) triclinic box = (-8.4142205 -7.4836449 -6.0150931) to (8.4142205 7.4836449 6.0150931) with tilt (-3.6970128e-05 -0.38901233 -1.9619578e-05) triclinic box = (-8.4142205 -7.4836449 -6.0150931) to (8.4142205 7.4836449 6.0150931) with tilt (-3.6970128e-05 -0.38910917 -1.9619578e-05) triclinic box = (-8.4142205 -7.4836449 -6.0150931) to (8.4142205 7.4836449 6.0150931) with tilt (-3.6970128e-05 -0.38910917 -1.9624462e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917922 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020666634 estimated relative force accuracy = 6.2236954e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.10198345 -3.8207473 -16513.769 -13309.792 -14804.193 1.621165 -2725.5667 1.0957471 -88.108526 -16297.823 -13135.743 -14610.602 1.5999654 -2689.9252 1.0814183 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5294 ave 5294 max 5294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89496 ave 89496 max 89496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89496 Ave neighs/atom = 414.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.416314635679782441 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.416314635679782441 8.416314635679782441 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.416314635679782441 8.416314635679782441 y final -7.4855074607561808975 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.416314635679782441 8.416314635679782441 y final -7.4855074607561808975 7.4855074607561808975 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.416314635679782441 8.416314635679782441 y final -7.4855074607561808975 7.4855074607561808975 z final -6.0165901795896745696 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.416314635679782441 8.416314635679782441 y final -7.4855074607561808975 7.4855074607561808975 z final -6.0165901795896745696 6.0165901795896745696 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.416314635679782441 8.416314635679782441 y final -7.4855074607561808975 7.4855074607561808975 z final -6.0165901795896745696 6.0165901795896745696 xy final -3.6979329146094893743e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.416314635679782441 8.416314635679782441 y final -7.4855074607561808975 7.4855074607561808975 z final -6.0165901795896745696 6.0165901795896745696 xy final -3.6979329146094893743e-05 xz final -0.38920601432358575833 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.416314635679782441 8.416314635679782441 y final -7.4855074607561808975 7.4855074607561808975 z final -6.0165901795896745696 6.0165901795896745696 xy final -3.6979329146094893743e-05 xz final -0.38920601432358575833 yz final -1.9629346545703142387e-05 remap Changing box ... triclinic box = (-8.4163146 -7.4836449 -6.0150931) to (8.4163146 7.4836449 6.0150931) with tilt (-3.6970128e-05 -0.38910917 -1.9624462e-05) triclinic box = (-8.4163146 -7.4855075 -6.0150931) to (8.4163146 7.4855075 6.0150931) with tilt (-3.6970128e-05 -0.38910917 -1.9624462e-05) triclinic box = (-8.4163146 -7.4855075 -6.0165902) to (8.4163146 7.4855075 6.0165902) with tilt (-3.6970128e-05 -0.38910917 -1.9624462e-05) triclinic box = (-8.4163146 -7.4855075 -6.0165902) to (8.4163146 7.4855075 6.0165902) with tilt (-3.6979329e-05 -0.38910917 -1.9624462e-05) triclinic box = (-8.4163146 -7.4855075 -6.0165902) to (8.4163146 7.4855075 6.0165902) with tilt (-3.6979329e-05 -0.38920601 -1.9624462e-05) triclinic box = (-8.4163146 -7.4855075 -6.0165902) to (8.4163146 7.4855075 6.0165902) with tilt (-3.6979329e-05 -0.38920601 -1.9629347e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29177994 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020680638 estimated relative force accuracy = 6.2279128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.10766601 -3.8206467 -17248.298 -14042.82 -15537.974 1.6204563 -2726.7455 1.0962068 -88.106206 -17022.747 -13859.186 -15334.788 1.599266 -2691.0885 1.081872 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5294 ave 5294 max 5294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89496 ave 89496 max 89496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89496 Ave neighs/atom = 414.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184087672139149561 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184087672139149561 8.4184087672139149561 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184087672139149561 8.4184087672139149561 y final -7.4873699906045887431 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184087672139149561 8.4184087672139149561 y final -7.4873699906045887431 7.4873699906045887431 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184087672139149561 8.4184087672139149561 y final -7.4873699906045887431 7.4873699906045887431 z final -6.0180872162106213707 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184087672139149561 8.4184087672139149561 y final -7.4873699906045887431 7.4873699906045887431 z final -6.0180872162106213707 6.0180872162106213707 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184087672139149561 8.4184087672139149561 y final -7.4873699906045887431 7.4873699906045887431 z final -6.0180872162106213707 6.0180872162106213707 xy final -3.6988530273028475575e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184087672139149561 8.4184087672139149561 y final -7.4873699906045887431 7.4873699906045887431 z final -6.0180872162106213707 6.0180872162106213707 xy final -3.6988530273028475575e-05 xz final -0.38930285583001106309 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184087672139149561 8.4184087672139149561 y final -7.4873699906045887431 7.4873699906045887431 z final -6.0180872162106213707 6.0180872162106213707 xy final -3.6988530273028475575e-05 xz final -0.38930285583001106309 yz final -1.9634230682688881846e-05 remap Changing box ... triclinic box = (-8.4184088 -7.4855075 -6.0165902) to (8.4184088 7.4855075 6.0165902) with tilt (-3.6979329e-05 -0.38920601 -1.9629347e-05) triclinic box = (-8.4184088 -7.48737 -6.0165902) to (8.4184088 7.48737 6.0165902) with tilt (-3.6979329e-05 -0.38920601 -1.9629347e-05) triclinic box = (-8.4184088 -7.48737 -6.0180872) to (8.4184088 7.48737 6.0180872) with tilt (-3.6979329e-05 -0.38920601 -1.9629347e-05) triclinic box = (-8.4184088 -7.48737 -6.0180872) to (8.4184088 7.48737 6.0180872) with tilt (-3.698853e-05 -0.38920601 -1.9629347e-05) triclinic box = (-8.4184088 -7.48737 -6.0180872) to (8.4184088 7.48737 6.0180872) with tilt (-3.698853e-05 -0.38930286 -1.9629347e-05) triclinic box = (-8.4184088 -7.48737 -6.0180872) to (8.4184088 7.48737 6.0180872) with tilt (-3.698853e-05 -0.38930286 -1.9634231e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176768 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020694651 estimated relative force accuracy = 6.2321325e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0.1133484 -3.820538 -17980.973 -14774.47 -16270.393 1.6220957 -2727.17 1.0964475 -88.103701 -17745.841 -14581.268 -16057.629 1.600884 -2691.5075 1.0821095 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5258 ave 5258 max 5258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89424 ave 89424 max 89424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89424 Ave neighs/atom = 414 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 54.970112011958825349 found at scale 0.99950000000000005507 at step number -2 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 8.3723378734629942954 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 8.3723378734629942954 y final -7.446394333939590382 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 8.3723378734629942954 y final -7.446394333939590382 7.446394333939590382 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 8.3723378734629942954 y final -7.446394333939590382 7.446394333939590382 z final -5.9851524105497686534 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 8.3723378734629942954 y final -7.446394333939590382 7.446394333939590382 z final -5.9851524105497686534 5.9851524105497686534 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 8.3723378734629942954 y final -7.446394333939590382 7.446394333939590382 z final -5.9851524105497686534 5.9851524105497686534 xy final -3.6786105480489519415e-05 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 8.3723378734629942954 y final -7.446394333939590382 7.446394333939590382 z final -5.9851524105497686534 5.9851524105497686534 xy final -3.6786105480489519415e-05 xz final -0.38717234268865285962 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3723378734629942954 8.3723378734629942954 y final -7.446394333939590382 7.446394333939590382 z final -5.9851524105497686534 5.9851524105497686534 xy final -3.6786105480489519415e-05 xz final -0.38717234268865285962 yz final -1.9526779669002529042e-05 remap Changing box ... triclinic box = (-8.3723379 -7.48737 -6.0180872) to (8.3723379 7.48737 6.0180872) with tilt (-3.698853e-05 -0.38930286 -1.9634231e-05) triclinic box = (-8.3723379 -7.4463943 -6.0180872) to (8.3723379 7.4463943 6.0180872) with tilt (-3.698853e-05 -0.38930286 -1.9634231e-05) triclinic box = (-8.3723379 -7.4463943 -5.9851524) to (8.3723379 7.4463943 5.9851524) with tilt (-3.698853e-05 -0.38930286 -1.9634231e-05) triclinic box = (-8.3723379 -7.4463943 -5.9851524) to (8.3723379 7.4463943 5.9851524) with tilt (-3.6786105e-05 -0.38930286 -1.9634231e-05) triclinic box = (-8.3723379 -7.4463943 -5.9851524) to (8.3723379 7.4463943 5.9851524) with tilt (-3.6786105e-05 -0.38717234 -1.9634231e-05) triclinic box = (-8.3723379 -7.4463943 -5.9851524) to (8.3723379 7.4463943 5.9851524) with tilt (-3.6786105e-05 -0.38717234 -1.952678e-05) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203758 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020388279 estimated relative force accuracy = 6.1398697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1877 0 -3.8217681 -1678.1818 1497.041 14.045378 1.6100573 -2698.0339 1.0888114 -88.132068 -1656.2366 1477.4646 13.86171 1.589003 -2662.7524 1.0745733 1902 0 -3.8218211 2.4521357 5.2575656 3.716882 0.033743187 -2.2235821 -0.0062892179 -88.133288 2.4200697 5.1888138 3.6682773 0.033301936 -2.1945049 -0.0062069755 Loop time of 0.189419 on 1 procs for 25 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1320675252813 -88.1332878907091 -88.1332878907091 Force two-norm initial, final = 188.61065 0.0068058722 Force max component initial, final = 162.02642 0.0047043956 Final line search alpha, max atom move = 0.010841616 5.1003253e-05 Iterations, force evaluations = 25 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066611 | 0.066611 | 0.066611 | 0.0 | 35.17 Bond | 0.01563 | 0.01563 | 0.01563 | 0.0 | 8.25 Kspace | 0.038225 | 0.038225 | 0.038225 | 0.0 | 20.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069764 | 0.00069764 | 0.00069764 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0885e-05 | 3.0885e-05 | 3.0885e-05 | 0.0 | 0.02 Other | | 0.06822 | | | 36.02 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920567 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002035467 estimated relative force accuracy = 6.1297485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1902 0.058651961 -3.8218211 0.075257355 -0.10722115 -0.041605999 0.033685975 -0.045860817 -0.0062562167 -88.133288 0.074273234 -0.10581905 -0.041061928 0.033245472 -0.045261108 -0.0061744058 2000 0.0038117074 -3.8218634 -2085.6528 -241.25476 -1128.6421 0.65098502 -1537.7491 0.43026435 -88.134263 -2058.3792 -238.09994 -1113.8831 0.64247226 -1517.6404 0.4246379 2132 0.00080365382 -3.8218884 -3078.4648 -51.627474 -1381.4311 0.64983399 -2716.0099 0.42921233 -88.134842 -3038.2085 -50.952355 -1363.3665 0.64133628 -2680.4933 0.42359963 Loop time of 0.794217 on 1 procs for 230 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.1332878401686 -88.1348400658586 -88.134841734957 Force two-norm initial, final = 17.465739 0.22899889 Force max component initial, final = 1.3525464 0.018532697 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 230 231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43851 | 0.43851 | 0.43851 | 0.0 | 55.21 Bond | 0.10033 | 0.10033 | 0.10033 | 0.0 | 12.63 Kspace | 0.24938 | 0.24938 | 0.24938 | 0.0 | 31.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046087 | 0.0046087 | 0.0046087 | 0.0 | 0.58 Output | 2.5729e-05 | 2.5729e-05 | 2.5729e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00137 | | | 0.17 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 9 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.3645875186666387435 variable xhi_orig string $(xhi) variable xhi_orig string 8.3645875186666387435 variable ylo_orig string $(ylo) variable ylo_orig string -7.4527573454840831957 variable yhi_orig string $(yhi) variable yhi_orig string 7.4527573454840831957 variable zlo_orig string $(zlo) variable zlo_orig string -5.9852895699773362992 variable zhi_orig string $(zhi) variable zhi_orig string 5.9852895699773362992 variable xy_orig string $(xy) variable xy_orig string -1.4870249734734841465e-05 variable xz_orig string $(xz) variable xz_orig string -0.42311791461853653917 variable yz_orig string $(yz) variable yz_orig string -7.5681792022081765192e-06 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3227645810733061893 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3227645810733061893 8.3227645810733061893 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3227645810733061893 8.3227645810733061893 y final -7.4154935587566628286 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3227645810733061893 8.3227645810733061893 y final -7.4154935587566628286 7.4154935587566628286 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3227645810733061893 8.3227645810733061893 y final -7.4154935587566628286 7.4154935587566628286 z final -5.955363122127449671 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3227645810733061893 8.3227645810733061893 y final -7.4154935587566628286 7.4154935587566628286 z final -5.955363122127449671 5.955363122127449671 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3227645810733061893 8.3227645810733061893 y final -7.4154935587566628286 7.4154935587566628286 z final -5.955363122127449671 5.955363122127449671 xy final -1.479589848606116752e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3227645810733061893 8.3227645810733061893 y final -7.4154935587566628286 7.4154935587566628286 z final -5.955363122127449671 5.955363122127449671 xy final -1.479589848606116752e-05 xz final -0.42100232504544388146 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3227645810733061893 8.3227645810733061893 y final -7.4154935587566628286 7.4154935587566628286 z final -5.955363122127449671 5.955363122127449671 xy final -1.479589848606116752e-05 xz final -0.42100232504544388146 yz final -7.5303383061971354502e-06 remap Changing box ... triclinic box = (-8.3227646 -7.4527573 -5.9852896) to (8.3227646 7.4527573 5.9852896) with tilt (-1.487025e-05 -0.42311791 -7.5681792e-06) triclinic box = (-8.3227646 -7.4154936 -5.9852896) to (8.3227646 7.4154936 5.9852896) with tilt (-1.487025e-05 -0.42311791 -7.5681792e-06) triclinic box = (-8.3227646 -7.4154936 -5.9553631) to (8.3227646 7.4154936 5.9553631) with tilt (-1.487025e-05 -0.42311791 -7.5681792e-06) triclinic box = (-8.3227646 -7.4154936 -5.9553631) to (8.3227646 7.4154936 5.9553631) with tilt (-1.4795898e-05 -0.42311791 -7.5681792e-06) triclinic box = (-8.3227646 -7.4154936 -5.9553631) to (8.3227646 7.4154936 5.9553631) with tilt (-1.4795898e-05 -0.42100233 -7.5681792e-06) triclinic box = (-8.3227646 -7.4154936 -5.9553631) to (8.3227646 7.4154936 5.9553631) with tilt (-1.4795898e-05 -0.42100233 -7.5303383e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29230215 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020080235 estimated relative force accuracy = 6.047103e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.1145147 -3.8211644 12045.987 15032.742 13727.235 0.64596023 -2690.783 0.4260061 -88.118145 11888.465 14836.162 13547.728 0.63751318 -2655.5963 0.42043533 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92232 ave 92232 max 92232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92232 Ave neighs/atom = 427 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13424.118399863995364 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3248557279529720176 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3248557279529720176 8.3248557279529720176 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3248557279529720176 8.3248557279529720176 y final -7.4173567480930335805 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3248557279529720176 8.3248557279529720176 y final -7.4173567480930335805 7.4173567480930335805 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3248557279529720176 8.3248557279529720176 y final -7.4173567480930335805 7.4173567480930335805 z final -5.9568594445199440912 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3248557279529720176 8.3248557279529720176 y final -7.4173567480930335805 7.4173567480930335805 z final -5.9568594445199440912 5.9568594445199440912 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3248557279529720176 8.3248557279529720176 y final -7.4173567480930335805 7.4173567480930335805 z final -5.9568594445199440912 5.9568594445199440912 xy final -1.479961604849485054e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3248557279529720176 8.3248557279529720176 y final -7.4173567480930335805 7.4173567480930335805 z final -5.9568594445199440912 5.9568594445199440912 xy final -1.479961604849485054e-05 xz final -0.42110810452409846993 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3248557279529720176 8.3248557279529720176 y final -7.4173567480930335805 7.4173567480930335805 z final -5.9568594445199440912 5.9568594445199440912 xy final -1.479961604849485054e-05 xz final -0.42110810452409846993 yz final -7.5322303509976877578e-06 remap Changing box ... triclinic box = (-8.3248557 -7.4154936 -5.9553631) to (8.3248557 7.4154936 5.9553631) with tilt (-1.4795898e-05 -0.42100233 -7.5303383e-06) triclinic box = (-8.3248557 -7.4173567 -5.9553631) to (8.3248557 7.4173567 5.9553631) with tilt (-1.4795898e-05 -0.42100233 -7.5303383e-06) triclinic box = (-8.3248557 -7.4173567 -5.9568594) to (8.3248557 7.4173567 5.9568594) with tilt (-1.4795898e-05 -0.42100233 -7.5303383e-06) triclinic box = (-8.3248557 -7.4173567 -5.9568594) to (8.3248557 7.4173567 5.9568594) with tilt (-1.4799616e-05 -0.42100233 -7.5303383e-06) triclinic box = (-8.3248557 -7.4173567 -5.9568594) to (8.3248557 7.4173567 5.9568594) with tilt (-1.4799616e-05 -0.4211081 -7.5303383e-06) triclinic box = (-8.3248557 -7.4173567 -5.9568594) to (8.3248557 7.4173567 5.9568594) with tilt (-1.4799616e-05 -0.4211081 -7.5322304e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29228987 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020093878 estimated relative force accuracy = 6.0512118e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.10880323 -3.8212378 11284.635 14273.224 12966.439 0.64676858 -2691.671 0.42713983 -88.119837 11137.069 14086.577 12796.88 0.63831096 -2656.4727 0.42155424 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92160 ave 92160 max 92160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92160 Ave neighs/atom = 426.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12673.508728420501939 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3269468748326396224 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3269468748326396224 8.3269468748326396224 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3269468748326396224 8.3269468748326396224 y final -7.4192199374294052205 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3269468748326396224 8.3269468748326396224 y final -7.4192199374294052205 7.4192199374294052205 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3269468748326396224 8.3269468748326396224 y final -7.4192199374294052205 7.4192199374294052205 z final -5.9583557669124385114 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3269468748326396224 8.3269468748326396224 y final -7.4192199374294052205 7.4192199374294052205 z final -5.9583557669124385114 5.9583557669124385114 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3269468748326396224 8.3269468748326396224 y final -7.4192199374294052205 7.4192199374294052205 z final -5.9583557669124385114 5.9583557669124385114 xy final -1.4803333610928535254e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3269468748326396224 8.3269468748326396224 y final -7.4192199374294052205 7.4192199374294052205 z final -5.9583557669124385114 5.9583557669124385114 xy final -1.4803333610928535254e-05 xz final -0.42121388400275316943 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3269468748326396224 8.3269468748326396224 y final -7.4192199374294052205 7.4192199374294052205 z final -5.9583557669124385114 5.9583557669124385114 xy final -1.4803333610928535254e-05 xz final -0.42121388400275316943 yz final -7.5341223957982400653e-06 remap Changing box ... triclinic box = (-8.3269469 -7.4173567 -5.9568594) to (8.3269469 7.4173567 5.9568594) with tilt (-1.4799616e-05 -0.4211081 -7.5322304e-06) triclinic box = (-8.3269469 -7.4192199 -5.9568594) to (8.3269469 7.4192199 5.9568594) with tilt (-1.4799616e-05 -0.4211081 -7.5322304e-06) triclinic box = (-8.3269469 -7.4192199 -5.9583558) to (8.3269469 7.4192199 5.9583558) with tilt (-1.4799616e-05 -0.4211081 -7.5322304e-06) triclinic box = (-8.3269469 -7.4192199 -5.9583558) to (8.3269469 7.4192199 5.9583558) with tilt (-1.4803334e-05 -0.4211081 -7.5322304e-06) triclinic box = (-8.3269469 -7.4192199 -5.9583558) to (8.3269469 7.4192199 5.9583558) with tilt (-1.4803334e-05 -0.42121388 -7.5322304e-06) triclinic box = (-8.3269469 -7.4192199 -5.9583558) to (8.3269469 7.4192199 5.9583558) with tilt (-1.4803334e-05 -0.42121388 -7.5341224e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29227759 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020107531 estimated relative force accuracy = 6.0553231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.10308995 -3.8213178 10521.509 13512.055 12204.227 0.64541721 -2693.1362 0.42671973 -88.121683 10383.922 13335.361 12044.636 0.63697726 -2657.9188 0.42113963 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92088 ave 92088 max 92088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92088 Ave neighs/atom = 426.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11921.306507078948925 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290380217123054507 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290380217123054507 8.3290380217123054507 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290380217123054507 8.3290380217123054507 y final -7.4210831267657759724 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290380217123054507 8.3290380217123054507 y final -7.4210831267657759724 7.4210831267657759724 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290380217123054507 8.3290380217123054507 y final -7.4210831267657759724 7.4210831267657759724 z final -5.9598520893049329317 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290380217123054507 8.3290380217123054507 y final -7.4210831267657759724 7.4210831267657759724 z final -5.9598520893049329317 5.9598520893049329317 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290380217123054507 8.3290380217123054507 y final -7.4210831267657759724 7.4210831267657759724 z final -5.9598520893049329317 5.9598520893049329317 xy final -1.4807051173362218273e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290380217123054507 8.3290380217123054507 y final -7.4210831267657759724 7.4210831267657759724 z final -5.9598520893049329317 5.9598520893049329317 xy final -1.4807051173362218273e-05 xz final -0.42131966348140775791 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290380217123054507 8.3290380217123054507 y final -7.4210831267657759724 7.4210831267657759724 z final -5.9598520893049329317 5.9598520893049329317 xy final -1.4807051173362218273e-05 xz final -0.42131966348140775791 yz final -7.5360144405987923729e-06 remap Changing box ... triclinic box = (-8.329038 -7.4192199 -5.9583558) to (8.329038 7.4192199 5.9583558) with tilt (-1.4803334e-05 -0.42121388 -7.5341224e-06) triclinic box = (-8.329038 -7.4210831 -5.9583558) to (8.329038 7.4210831 5.9583558) with tilt (-1.4803334e-05 -0.42121388 -7.5341224e-06) triclinic box = (-8.329038 -7.4210831 -5.9598521) to (8.329038 7.4210831 5.9598521) with tilt (-1.4803334e-05 -0.42121388 -7.5341224e-06) triclinic box = (-8.329038 -7.4210831 -5.9598521) to (8.329038 7.4210831 5.9598521) with tilt (-1.4807051e-05 -0.42121388 -7.5341224e-06) triclinic box = (-8.329038 -7.4210831 -5.9598521) to (8.329038 7.4210831 5.9598521) with tilt (-1.4807051e-05 -0.42131966 -7.5341224e-06) triclinic box = (-8.329038 -7.4210831 -5.9598521) to (8.329038 7.4210831 5.9598521) with tilt (-1.4807051e-05 -0.42131966 -7.5360144e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29226532 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020121191 estimated relative force accuracy = 6.0594369e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.097376299 -3.8213927 9759.2091 12751.707 11442.826 0.64574356 -2694.5722 0.42668685 -88.123411 9631.5905 12584.956 11293.191 0.63729934 -2659.336 0.42110718 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92016 ave 92016 max 92016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92016 Ave neighs/atom = 426 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11169.912614923981891 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311291685919712791 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311291685919712791 8.3311291685919712791 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311291685919712791 8.3311291685919712791 y final -7.4229463161021467243 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311291685919712791 8.3311291685919712791 y final -7.4229463161021467243 7.4229463161021467243 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311291685919712791 8.3311291685919712791 y final -7.4229463161021467243 7.4229463161021467243 z final -5.9613484116974273519 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311291685919712791 8.3311291685919712791 y final -7.4229463161021467243 7.4229463161021467243 z final -5.9613484116974273519 5.9613484116974273519 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311291685919712791 8.3311291685919712791 y final -7.4229463161021467243 7.4229463161021467243 z final -5.9613484116974273519 5.9613484116974273519 xy final -1.4810768735795901293e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311291685919712791 8.3311291685919712791 y final -7.4229463161021467243 7.4229463161021467243 z final -5.9613484116974273519 5.9613484116974273519 xy final -1.4810768735795901293e-05 xz final -0.4214254429600624019 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311291685919712791 8.3311291685919712791 y final -7.4229463161021467243 7.4229463161021467243 z final -5.9613484116974273519 5.9613484116974273519 xy final -1.4810768735795901293e-05 xz final -0.4214254429600624019 yz final -7.5379064853993438334e-06 remap Changing box ... triclinic box = (-8.3311292 -7.4210831 -5.9598521) to (8.3311292 7.4210831 5.9598521) with tilt (-1.4807051e-05 -0.42131966 -7.5360144e-06) triclinic box = (-8.3311292 -7.4229463 -5.9598521) to (8.3311292 7.4229463 5.9598521) with tilt (-1.4807051e-05 -0.42131966 -7.5360144e-06) triclinic box = (-8.3311292 -7.4229463 -5.9613484) to (8.3311292 7.4229463 5.9613484) with tilt (-1.4807051e-05 -0.42131966 -7.5360144e-06) triclinic box = (-8.3311292 -7.4229463 -5.9613484) to (8.3311292 7.4229463 5.9613484) with tilt (-1.4810769e-05 -0.42131966 -7.5360144e-06) triclinic box = (-8.3311292 -7.4229463 -5.9613484) to (8.3311292 7.4229463 5.9613484) with tilt (-1.4810769e-05 -0.42142544 -7.5360144e-06) triclinic box = (-8.3311292 -7.4229463 -5.9613484) to (8.3311292 7.4229463 5.9613484) with tilt (-1.4810769e-05 -0.42142544 -7.5379065e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29225304 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020134859 estimated relative force accuracy = 6.0635531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.091657897 -3.8214599 8998.9635 11992.224 10683.076 0.64784087 -2695.3617 0.42714818 -88.12496 8881.2864 11835.405 10543.376 0.63936923 -2660.1152 0.42156248 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92016 ave 92016 max 92016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92016 Ave neighs/atom = 426 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10420.022367894465788 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332203154716388838 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332203154716388838 8.3332203154716388838 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332203154716388838 8.3332203154716388838 y final -7.4248095054385174763 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332203154716388838 8.3332203154716388838 y final -7.4248095054385174763 7.4248095054385174763 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332203154716388838 8.3332203154716388838 y final -7.4248095054385174763 7.4248095054385174763 z final -5.9628447340899208839 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332203154716388838 8.3332203154716388838 y final -7.4248095054385174763 7.4248095054385174763 z final -5.9628447340899208839 5.9628447340899208839 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332203154716388838 8.3332203154716388838 y final -7.4248095054385174763 7.4248095054385174763 z final -5.9628447340899208839 5.9628447340899208839 xy final -1.4814486298229586006e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332203154716388838 8.3332203154716388838 y final -7.4248095054385174763 7.4248095054385174763 z final -5.9628447340899208839 5.9628447340899208839 xy final -1.4814486298229586006e-05 xz final -0.42153122243871699037 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332203154716388838 8.3332203154716388838 y final -7.4248095054385174763 7.4248095054385174763 z final -5.9628447340899208839 5.9628447340899208839 xy final -1.4814486298229586006e-05 xz final -0.42153122243871699037 yz final -7.5397985301998952939e-06 remap Changing box ... triclinic box = (-8.3332203 -7.4229463 -5.9613484) to (8.3332203 7.4229463 5.9613484) with tilt (-1.4810769e-05 -0.42142544 -7.5379065e-06) triclinic box = (-8.3332203 -7.4248095 -5.9613484) to (8.3332203 7.4248095 5.9613484) with tilt (-1.4810769e-05 -0.42142544 -7.5379065e-06) triclinic box = (-8.3332203 -7.4248095 -5.9628447) to (8.3332203 7.4248095 5.9628447) with tilt (-1.4810769e-05 -0.42142544 -7.5379065e-06) triclinic box = (-8.3332203 -7.4248095 -5.9628447) to (8.3332203 7.4248095 5.9628447) with tilt (-1.4814486e-05 -0.42142544 -7.5379065e-06) triclinic box = (-8.3332203 -7.4248095 -5.9628447) to (8.3332203 7.4248095 5.9628447) with tilt (-1.4814486e-05 -0.42153122 -7.5379065e-06) triclinic box = (-8.3332203 -7.4248095 -5.9628447) to (8.3332203 7.4248095 5.9628447) with tilt (-1.4814486e-05 -0.42153122 -7.5397985e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29224076 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020148536 estimated relative force accuracy = 6.0676718e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.085944287 -3.8215253 8238.0747 11233.261 9923.1207 0.64823267 -2696.8536 0.42666239 -88.126468 8130.3476 11086.367 9793.3587 0.63975591 -2661.5875 0.42108304 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91872 ave 91872 max 91872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91872 Ave neighs/atom = 425.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9670.0243585464431817 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353114623513064885 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353114623513064885 8.3353114623513064885 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353114623513064885 8.3353114623513064885 y final -7.4266726947748891163 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353114623513064885 8.3353114623513064885 y final -7.4266726947748891163 7.4266726947748891163 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353114623513064885 8.3353114623513064885 y final -7.4266726947748891163 7.4266726947748891163 z final -5.9643410564824161924 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353114623513064885 8.3353114623513064885 y final -7.4266726947748891163 7.4266726947748891163 z final -5.9643410564824161924 5.9643410564824161924 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353114623513064885 8.3353114623513064885 y final -7.4266726947748891163 7.4266726947748891163 z final -5.9643410564824161924 5.9643410564824161924 xy final -1.481820386066327072e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353114623513064885 8.3353114623513064885 y final -7.4266726947748891163 7.4266726947748891163 z final -5.9643410564824161924 5.9643410564824161924 xy final -1.481820386066327072e-05 xz final -0.42163700191737168987 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353114623513064885 8.3353114623513064885 y final -7.4266726947748891163 7.4266726947748891163 z final -5.9643410564824161924 5.9643410564824161924 xy final -1.481820386066327072e-05 xz final -0.42163700191737168987 yz final -7.5416905750004484485e-06 remap Changing box ... triclinic box = (-8.3353115 -7.4248095 -5.9628447) to (8.3353115 7.4248095 5.9628447) with tilt (-1.4814486e-05 -0.42153122 -7.5397985e-06) triclinic box = (-8.3353115 -7.4266727 -5.9628447) to (8.3353115 7.4266727 5.9628447) with tilt (-1.4814486e-05 -0.42153122 -7.5397985e-06) triclinic box = (-8.3353115 -7.4266727 -5.9643411) to (8.3353115 7.4266727 5.9643411) with tilt (-1.4814486e-05 -0.42153122 -7.5397985e-06) triclinic box = (-8.3353115 -7.4266727 -5.9643411) to (8.3353115 7.4266727 5.9643411) with tilt (-1.4818204e-05 -0.42153122 -7.5397985e-06) triclinic box = (-8.3353115 -7.4266727 -5.9643411) to (8.3353115 7.4266727 5.9643411) with tilt (-1.4818204e-05 -0.421637 -7.5397985e-06) triclinic box = (-8.3353115 -7.4266727 -5.9643411) to (8.3353115 7.4266727 5.9643411) with tilt (-1.4818204e-05 -0.421637 -7.5416906e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29222849 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020162221 estimated relative force accuracy = 6.0717929e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.080229579 -3.8215844 7478.3485 10475.237 9164.2587 0.64854326 -2698.2322 0.42804296 -88.12783 7380.5561 10338.255 9044.4201 0.64006243 -2662.9481 0.42244556 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8921.077234553589733 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374026092309723168 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374026092309723168 8.3374026092309723168 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374026092309723168 8.3374026092309723168 y final -7.4285358841112598682 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374026092309723168 8.3374026092309723168 y final -7.4285358841112598682 7.4285358841112598682 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374026092309723168 8.3374026092309723168 y final -7.4285358841112598682 7.4285358841112598682 z final -5.9658373788749097244 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374026092309723168 8.3374026092309723168 y final -7.4285358841112598682 7.4285358841112598682 z final -5.9658373788749097244 5.9658373788749097244 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374026092309723168 8.3374026092309723168 y final -7.4285358841112598682 7.4285358841112598682 z final -5.9658373788749097244 5.9658373788749097244 xy final -1.482192142309695374e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374026092309723168 8.3374026092309723168 y final -7.4285358841112598682 7.4285358841112598682 z final -5.9658373788749097244 5.9658373788749097244 xy final -1.482192142309695374e-05 xz final -0.42174278139602627835 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374026092309723168 8.3374026092309723168 y final -7.4285358841112598682 7.4285358841112598682 z final -5.9658373788749097244 5.9658373788749097244 xy final -1.482192142309695374e-05 xz final -0.42174278139602627835 yz final -7.543582619800999909e-06 remap Changing box ... triclinic box = (-8.3374026 -7.4266727 -5.9643411) to (8.3374026 7.4266727 5.9643411) with tilt (-1.4818204e-05 -0.421637 -7.5416906e-06) triclinic box = (-8.3374026 -7.4285359 -5.9643411) to (8.3374026 7.4285359 5.9643411) with tilt (-1.4818204e-05 -0.421637 -7.5416906e-06) triclinic box = (-8.3374026 -7.4285359 -5.9658374) to (8.3374026 7.4285359 5.9658374) with tilt (-1.4818204e-05 -0.421637 -7.5416906e-06) triclinic box = (-8.3374026 -7.4285359 -5.9658374) to (8.3374026 7.4285359 5.9658374) with tilt (-1.4821921e-05 -0.421637 -7.5416906e-06) triclinic box = (-8.3374026 -7.4285359 -5.9658374) to (8.3374026 7.4285359 5.9658374) with tilt (-1.4821921e-05 -0.42174278 -7.5416906e-06) triclinic box = (-8.3374026 -7.4285359 -5.9658374) to (8.3374026 7.4285359 5.9658374) with tilt (-1.4821921e-05 -0.42174278 -7.5435826e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29221621 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020175914 estimated relative force accuracy = 6.0759166e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.074514813 -3.8216402 6718.9266 9717.8724 8405.7338 0.64762962 -2699.6646 0.42746639 -88.129117 6631.0649 9590.7944 8295.8143 0.63916074 -2664.3618 0.42187652 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8172.5578659659440746 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394937561106381452 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394937561106381452 8.3394937561106381452 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394937561106381452 8.3394937561106381452 y final -7.4303990734476306201 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394937561106381452 8.3394937561106381452 y final -7.4303990734476306201 7.4303990734476306201 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394937561106381452 8.3394937561106381452 y final -7.4303990734476306201 7.4303990734476306201 z final -5.9673337012674041446 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394937561106381452 8.3394937561106381452 y final -7.4303990734476306201 7.4303990734476306201 z final -5.9673337012674041446 5.9673337012674041446 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394937561106381452 8.3394937561106381452 y final -7.4303990734476306201 7.4303990734476306201 z final -5.9673337012674041446 5.9673337012674041446 xy final -1.4825638985530636759e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394937561106381452 8.3394937561106381452 y final -7.4303990734476306201 7.4303990734476306201 z final -5.9673337012674041446 5.9673337012674041446 xy final -1.4825638985530636759e-05 xz final -0.42184856087468092234 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394937561106381452 8.3394937561106381452 y final -7.4303990734476306201 7.4303990734476306201 z final -5.9673337012674041446 5.9673337012674041446 xy final -1.4825638985530636759e-05 xz final -0.42184856087468092234 yz final -7.5454746646015522166e-06 remap Changing box ... triclinic box = (-8.3394938 -7.4285359 -5.9658374) to (8.3394938 7.4285359 5.9658374) with tilt (-1.4821921e-05 -0.42174278 -7.5435826e-06) triclinic box = (-8.3394938 -7.4303991 -5.9658374) to (8.3394938 7.4303991 5.9658374) with tilt (-1.4821921e-05 -0.42174278 -7.5435826e-06) triclinic box = (-8.3394938 -7.4303991 -5.9673337) to (8.3394938 7.4303991 5.9673337) with tilt (-1.4821921e-05 -0.42174278 -7.5435826e-06) triclinic box = (-8.3394938 -7.4303991 -5.9673337) to (8.3394938 7.4303991 5.9673337) with tilt (-1.4825639e-05 -0.42174278 -7.5435826e-06) triclinic box = (-8.3394938 -7.4303991 -5.9673337) to (8.3394938 7.4303991 5.9673337) with tilt (-1.4825639e-05 -0.42184856 -7.5435826e-06) triclinic box = (-8.3394938 -7.4303991 -5.9673337) to (8.3394938 7.4303991 5.9673337) with tilt (-1.4825639e-05 -0.42184856 -7.5454747e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220394 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020189615 estimated relative force accuracy = 6.0800427e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.068800017 -3.8216912 5960.2854 8961.146 7648.0436 0.64814006 -2701.1828 0.42708876 -88.130293 5882.3443 8843.9634 7548.0322 0.63966451 -2665.8602 0.42150383 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7424.779984301994773 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3415849029903057499 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3415849029903057499 8.3415849029903057499 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3415849029903057499 8.3415849029903057499 y final -7.432262262784001372 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3415849029903057499 8.3415849029903057499 y final -7.432262262784001372 7.432262262784001372 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3415849029903057499 8.3415849029903057499 y final -7.432262262784001372 7.432262262784001372 z final -5.9688300236598985649 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3415849029903057499 8.3415849029903057499 y final -7.432262262784001372 7.432262262784001372 z final -5.9688300236598985649 5.9688300236598985649 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3415849029903057499 8.3415849029903057499 y final -7.432262262784001372 7.432262262784001372 z final -5.9688300236598985649 5.9688300236598985649 xy final -1.4829356547964319779e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3415849029903057499 8.3415849029903057499 y final -7.432262262784001372 7.432262262784001372 z final -5.9688300236598985649 5.9688300236598985649 xy final -1.4829356547964319779e-05 xz final -0.42195434035333556633 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3415849029903057499 8.3415849029903057499 y final -7.432262262784001372 7.432262262784001372 z final -5.9688300236598985649 5.9688300236598985649 xy final -1.4829356547964319779e-05 xz final -0.42195434035333556633 yz final -7.5473667094021036771e-06 remap Changing box ... triclinic box = (-8.3415849 -7.4303991 -5.9673337) to (8.3415849 7.4303991 5.9673337) with tilt (-1.4825639e-05 -0.42184856 -7.5454747e-06) triclinic box = (-8.3415849 -7.4322623 -5.9673337) to (8.3415849 7.4322623 5.9673337) with tilt (-1.4825639e-05 -0.42184856 -7.5454747e-06) triclinic box = (-8.3415849 -7.4322623 -5.96883) to (8.3415849 7.4322623 5.96883) with tilt (-1.4825639e-05 -0.42184856 -7.5454747e-06) triclinic box = (-8.3415849 -7.4322623 -5.96883) to (8.3415849 7.4322623 5.96883) with tilt (-1.4829357e-05 -0.42184856 -7.5454747e-06) triclinic box = (-8.3415849 -7.4322623 -5.96883) to (8.3415849 7.4322623 5.96883) with tilt (-1.4829357e-05 -0.42195434 -7.5454747e-06) triclinic box = (-8.3415849 -7.4322623 -5.96883) to (8.3415849 7.4322623 5.96883) with tilt (-1.4829357e-05 -0.42195434 -7.5473667e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29219167 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020203325 estimated relative force accuracy = 6.0841712e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.06308484 -3.8217334 5203.7534 8205.8144 6891.8504 0.64872407 -2701.728 0.42794624 -88.131267 5135.7053 8098.5091 6801.7275 0.64024088 -2666.3983 0.4223501 Loop time of 4.11e-07 on 1 procs for 0 steps with 216 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6678.6473037042796932 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436760498699733546 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436760498699733546 8.3436760498699733546 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436760498699733546 8.3436760498699733546 y final -7.4341254521203730121 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436760498699733546 8.3436760498699733546 y final -7.4341254521203730121 7.4341254521203730121 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436760498699733546 8.3436760498699733546 y final -7.4341254521203730121 7.4341254521203730121 z final -5.9703263460523929851 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436760498699733546 8.3436760498699733546 y final -7.4341254521203730121 7.4341254521203730121 z final -5.9703263460523929851 5.9703263460523929851 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436760498699733546 8.3436760498699733546 y final -7.4341254521203730121 7.4341254521203730121 z final -5.9703263460523929851 5.9703263460523929851 xy final -1.4833074110398004493e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436760498699733546 8.3436760498699733546 y final -7.4341254521203730121 7.4341254521203730121 z final -5.9703263460523929851 5.9703263460523929851 xy final -1.4833074110398004493e-05 xz final -0.42206011983199021032 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436760498699733546 8.3436760498699733546 y final -7.4341254521203730121 7.4341254521203730121 z final -5.9703263460523929851 5.9703263460523929851 xy final -1.4833074110398004493e-05 xz final -0.42206011983199021032 yz final -7.5492587542026568317e-06 remap Changing box ... triclinic box = (-8.343676 -7.4322623 -5.96883) to (8.343676 7.4322623 5.96883) with tilt (-1.4829357e-05 -0.42195434 -7.5473667e-06) triclinic box = (-8.343676 -7.4341255 -5.96883) to (8.343676 7.4341255 5.96883) with tilt (-1.4829357e-05 -0.42195434 -7.5473667e-06) triclinic box = (-8.343676 -7.4341255 -5.9703263) to (8.343676 7.4341255 5.9703263) with tilt (-1.4829357e-05 -0.42195434 -7.5473667e-06) triclinic box = (-8.343676 -7.4341255 -5.9703263) to (8.343676 7.4341255 5.9703263) with tilt (-1.4833074e-05 -0.42195434 -7.5473667e-06) triclinic box = (-8.343676 -7.4341255 -5.9703263) to (8.343676 7.4341255 5.9703263) with tilt (-1.4833074e-05 -0.42206012 -7.5473667e-06) triclinic box = (-8.343676 -7.4341255 -5.9703263) to (8.343676 7.4341255 5.9703263) with tilt (-1.4833074e-05 -0.42206012 -7.5492588e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29217939 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020217042 estimated relative force accuracy = 6.0883023e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.057369719 -3.821774 4446.9308 7450.6062 6135.7886 0.64799587 -2702.9428 0.42705664 -88.132202 4388.7795 7353.1766 6055.5526 0.6395222 -2667.5971 0.42147213 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5932.5029122387913958 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457671967496391829 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457671967496391829 8.3457671967496391829 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457671967496391829 8.3457671967496391829 y final -7.435988641456743764 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457671967496391829 8.3457671967496391829 y final -7.435988641456743764 7.435988641456743764 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457671967496391829 8.3457671967496391829 y final -7.435988641456743764 7.435988641456743764 z final -5.9718226684448874053 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457671967496391829 8.3457671967496391829 y final -7.435988641456743764 7.435988641456743764 z final -5.9718226684448874053 5.9718226684448874053 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457671967496391829 8.3457671967496391829 y final -7.435988641456743764 7.435988641456743764 z final -5.9718226684448874053 5.9718226684448874053 xy final -1.4836791672831689206e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457671967496391829 8.3457671967496391829 y final -7.435988641456743764 7.435988641456743764 z final -5.9718226684448874053 5.9718226684448874053 xy final -1.4836791672831689206e-05 xz final -0.4221658993106448543 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457671967496391829 8.3457671967496391829 y final -7.435988641456743764 7.435988641456743764 z final -5.9718226684448874053 5.9718226684448874053 xy final -1.4836791672831689206e-05 xz final -0.4221658993106448543 yz final -7.5511507990032082922e-06 remap Changing box ... triclinic box = (-8.3457672 -7.4341255 -5.9703263) to (8.3457672 7.4341255 5.9703263) with tilt (-1.4833074e-05 -0.42206012 -7.5492588e-06) triclinic box = (-8.3457672 -7.4359886 -5.9703263) to (8.3457672 7.4359886 5.9703263) with tilt (-1.4833074e-05 -0.42206012 -7.5492588e-06) triclinic box = (-8.3457672 -7.4359886 -5.9718227) to (8.3457672 7.4359886 5.9718227) with tilt (-1.4833074e-05 -0.42206012 -7.5492588e-06) triclinic box = (-8.3457672 -7.4359886 -5.9718227) to (8.3457672 7.4359886 5.9718227) with tilt (-1.4836792e-05 -0.42206012 -7.5492588e-06) triclinic box = (-8.3457672 -7.4359886 -5.9718227) to (8.3457672 7.4359886 5.9718227) with tilt (-1.4836792e-05 -0.4221659 -7.5492588e-06) triclinic box = (-8.3457672 -7.4359886 -5.9718227) to (8.3457672 7.4359886 5.9718227) with tilt (-1.4836792e-05 -0.4221659 -7.5511508e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216712 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020230768 estimated relative force accuracy = 6.0924358e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.051648501 -3.8218072 3691.7786 6696.3133 5381.4824 0.64792687 -2704.2957 0.42714407 -88.132969 3643.5022 6608.7474 5311.1102 0.63945411 -2668.9324 0.42155842 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 415.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5187.7865705049462122 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478583436293050113 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478583436293050113 8.3478583436293050113 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478583436293050113 8.3478583436293050113 y final -7.4378518307931154041 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478583436293050113 8.3478583436293050113 y final -7.4378518307931154041 7.4378518307931154041 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478583436293050113 8.3478583436293050113 y final -7.4378518307931154041 7.4378518307931154041 z final -5.9733189908373818255 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478583436293050113 8.3478583436293050113 y final -7.4378518307931154041 7.4378518307931154041 z final -5.9733189908373818255 5.9733189908373818255 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478583436293050113 8.3478583436293050113 y final -7.4378518307931154041 7.4378518307931154041 z final -5.9733189908373818255 5.9733189908373818255 xy final -1.4840509235265372226e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478583436293050113 8.3478583436293050113 y final -7.4378518307931154041 7.4378518307931154041 z final -5.9733189908373818255 5.9733189908373818255 xy final -1.4840509235265372226e-05 xz final -0.42227167878929944278 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478583436293050113 8.3478583436293050113 y final -7.4378518307931154041 7.4378518307931154041 z final -5.9733189908373818255 5.9733189908373818255 xy final -1.4840509235265372226e-05 xz final -0.42227167878929944278 yz final -7.5530428438037597528e-06 remap Changing box ... triclinic box = (-8.3478583 -7.4359886 -5.9718227) to (8.3478583 7.4359886 5.9718227) with tilt (-1.4836792e-05 -0.4221659 -7.5511508e-06) triclinic box = (-8.3478583 -7.4378518 -5.9718227) to (8.3478583 7.4378518 5.9718227) with tilt (-1.4836792e-05 -0.4221659 -7.5511508e-06) triclinic box = (-8.3478583 -7.4378518 -5.973319) to (8.3478583 7.4378518 5.973319) with tilt (-1.4836792e-05 -0.4221659 -7.5511508e-06) triclinic box = (-8.3478583 -7.4378518 -5.973319) to (8.3478583 7.4378518 5.973319) with tilt (-1.4840509e-05 -0.4221659 -7.5511508e-06) triclinic box = (-8.3478583 -7.4378518 -5.973319) to (8.3478583 7.4378518 5.973319) with tilt (-1.4840509e-05 -0.42227168 -7.5511508e-06) triclinic box = (-8.3478583 -7.4378518 -5.973319) to (8.3478583 7.4378518 5.973319) with tilt (-1.4840509e-05 -0.42227168 -7.5530428e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29215485 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020244502 estimated relative force accuracy = 6.0965718e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.045930505 -3.8218363 2936.5375 5942.6757 4627.3614 0.64964864 -2706.087 0.42785613 -88.133639 2898.1372 5864.9649 4566.8507 0.64115336 -2670.7002 0.42226117 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4443.3175896390239359 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.349949490508972616 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.349949490508972616 8.349949490508972616 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.349949490508972616 8.349949490508972616 y final -7.439715020129486156 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.349949490508972616 8.349949490508972616 y final -7.439715020129486156 7.439715020129486156 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.349949490508972616 8.349949490508972616 y final -7.439715020129486156 7.439715020129486156 z final -5.9748153132298753576 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.349949490508972616 8.349949490508972616 y final -7.439715020129486156 7.439715020129486156 z final -5.9748153132298753576 5.9748153132298753576 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.349949490508972616 8.349949490508972616 y final -7.439715020129486156 7.439715020129486156 z final -5.9748153132298753576 5.9748153132298753576 xy final -1.4844226797699055245e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.349949490508972616 8.349949490508972616 y final -7.439715020129486156 7.439715020129486156 z final -5.9748153132298753576 5.9748153132298753576 xy final -1.4844226797699055245e-05 xz final -0.42237745826795408677 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.349949490508972616 8.349949490508972616 y final -7.439715020129486156 7.439715020129486156 z final -5.9748153132298753576 5.9748153132298753576 xy final -1.4844226797699055245e-05 xz final -0.42237745826795408677 yz final -7.5549348886043120603e-06 remap Changing box ... triclinic box = (-8.3499495 -7.4378518 -5.973319) to (8.3499495 7.4378518 5.973319) with tilt (-1.4840509e-05 -0.42227168 -7.5530428e-06) triclinic box = (-8.3499495 -7.439715 -5.973319) to (8.3499495 7.439715 5.973319) with tilt (-1.4840509e-05 -0.42227168 -7.5530428e-06) triclinic box = (-8.3499495 -7.439715 -5.9748153) to (8.3499495 7.439715 5.9748153) with tilt (-1.4840509e-05 -0.42227168 -7.5530428e-06) triclinic box = (-8.3499495 -7.439715 -5.9748153) to (8.3499495 7.439715 5.9748153) with tilt (-1.4844227e-05 -0.42227168 -7.5530428e-06) triclinic box = (-8.3499495 -7.439715 -5.9748153) to (8.3499495 7.439715 5.9748153) with tilt (-1.4844227e-05 -0.42237746 -7.5530428e-06) triclinic box = (-8.3499495 -7.439715 -5.9748153) to (8.3499495 7.439715 5.9748153) with tilt (-1.4844227e-05 -0.42237746 -7.5549349e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28839454 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00027902653 estimated relative force accuracy = 8.4028012e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19683 7200 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.040240957 -3.8218627 2181.1449 5189.914 3873.0786 0.64938402 -2707.7982 0.42806978 -88.134249 2152.6227 5122.0469 3822.4314 0.6408922 -2672.389 0.42247202 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3699.0336290285099494 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520406373886384443 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520406373886384443 8.3520406373886384443 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520406373886384443 8.3520406373886384443 y final -7.4415782094658577961 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520406373886384443 8.3520406373886384443 y final -7.4415782094658577961 7.4415782094658577961 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520406373886384443 8.3520406373886384443 y final -7.4415782094658577961 7.4415782094658577961 z final -5.976311635622370666 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520406373886384443 8.3520406373886384443 y final -7.4415782094658577961 7.4415782094658577961 z final -5.976311635622370666 5.976311635622370666 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520406373886384443 8.3520406373886384443 y final -7.4415782094658577961 7.4415782094658577961 z final -5.976311635622370666 5.976311635622370666 xy final -1.4847944360132739959e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520406373886384443 8.3520406373886384443 y final -7.4415782094658577961 7.4415782094658577961 z final -5.976311635622370666 5.976311635622370666 xy final -1.4847944360132739959e-05 xz final -0.42248323774660873076 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520406373886384443 8.3520406373886384443 y final -7.4415782094658577961 7.4415782094658577961 z final -5.976311635622370666 5.976311635622370666 xy final -1.4847944360132739959e-05 xz final -0.42248323774660873076 yz final -7.5568269334048643679e-06 remap Changing box ... triclinic box = (-8.3520406 -7.439715 -5.9748153) to (8.3520406 7.439715 5.9748153) with tilt (-1.4844227e-05 -0.42237746 -7.5549349e-06) triclinic box = (-8.3520406 -7.4415782 -5.9748153) to (8.3520406 7.4415782 5.9748153) with tilt (-1.4844227e-05 -0.42237746 -7.5549349e-06) triclinic box = (-8.3520406 -7.4415782 -5.9763116) to (8.3520406 7.4415782 5.9763116) with tilt (-1.4844227e-05 -0.42237746 -7.5549349e-06) triclinic box = (-8.3520406 -7.4415782 -5.9763116) to (8.3520406 7.4415782 5.9763116) with tilt (-1.4847944e-05 -0.42237746 -7.5549349e-06) triclinic box = (-8.3520406 -7.4415782 -5.9763116) to (8.3520406 7.4415782 5.9763116) with tilt (-1.4847944e-05 -0.42248324 -7.5549349e-06) triclinic box = (-8.3520406 -7.4415782 -5.9763116) to (8.3520406 7.4415782 5.9763116) with tilt (-1.4847944e-05 -0.42248324 -7.5568269e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213031 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020271995 estimated relative force accuracy = 6.1048511e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.03449604 -3.8218845 1427.4151 4437.6243 3120.0929 0.64906105 -2709.0435 0.42757482 -88.134752 1408.7492 4379.5947 3079.2923 0.64057345 -2673.6181 0.42198353 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2955.8787181433303886 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541317842683060491 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541317842683060491 8.3541317842683060491 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541317842683060491 8.3541317842683060491 y final -7.443441398802228548 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541317842683060491 8.3541317842683060491 y final -7.443441398802228548 7.443441398802228548 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541317842683060491 8.3541317842683060491 y final -7.443441398802228548 7.443441398802228548 z final -5.9778079580148650862 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541317842683060491 8.3541317842683060491 y final -7.443441398802228548 7.443441398802228548 z final -5.9778079580148650862 5.9778079580148650862 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541317842683060491 8.3541317842683060491 y final -7.443441398802228548 7.443441398802228548 z final -5.9778079580148650862 5.9778079580148650862 xy final -1.4851661922566422979e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541317842683060491 8.3541317842683060491 y final -7.443441398802228548 7.443441398802228548 z final -5.9778079580148650862 5.9778079580148650862 xy final -1.4851661922566422979e-05 xz final -0.42258901722526337474 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541317842683060491 8.3541317842683060491 y final -7.443441398802228548 7.443441398802228548 z final -5.9778079580148650862 5.9778079580148650862 xy final -1.4851661922566422979e-05 xz final -0.42258901722526337474 yz final -7.5587189782054166754e-06 remap Changing box ... triclinic box = (-8.3541318 -7.4415782 -5.9763116) to (8.3541318 7.4415782 5.9763116) with tilt (-1.4847944e-05 -0.42248324 -7.5568269e-06) triclinic box = (-8.3541318 -7.4434414 -5.9763116) to (8.3541318 7.4434414 5.9763116) with tilt (-1.4847944e-05 -0.42248324 -7.5568269e-06) triclinic box = (-8.3541318 -7.4434414 -5.977808) to (8.3541318 7.4434414 5.977808) with tilt (-1.4847944e-05 -0.42248324 -7.5568269e-06) triclinic box = (-8.3541318 -7.4434414 -5.977808) to (8.3541318 7.4434414 5.977808) with tilt (-1.4851662e-05 -0.42248324 -7.5568269e-06) triclinic box = (-8.3541318 -7.4434414 -5.977808) to (8.3541318 7.4434414 5.977808) with tilt (-1.4851662e-05 -0.42258902 -7.5568269e-06) triclinic box = (-8.3541318 -7.4434414 -5.977808) to (8.3541318 7.4434414 5.977808) with tilt (-1.4851662e-05 -0.42258902 -7.558719e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29211804 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020285754 estimated relative force accuracy = 6.1089945e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.028778827 -3.8219016 673.97918 3686.0534 2367.5678 0.64859946 -2710.4945 0.42857495 -88.135145 665.16574 3637.8519 2336.6078 0.64011789 -2675.05 0.42297059 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2213.2084592389915088 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562229311479718774 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562229311479718774 8.3562229311479718774 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562229311479718774 8.3562229311479718774 y final -7.4453045881385992999 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562229311479718774 8.3562229311479718774 y final -7.4453045881385992999 7.4453045881385992999 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562229311479718774 8.3562229311479718774 y final -7.4453045881385992999 7.4453045881385992999 z final -5.9793042804073586183 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562229311479718774 8.3562229311479718774 y final -7.4453045881385992999 7.4453045881385992999 z final -5.9793042804073586183 5.9793042804073586183 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562229311479718774 8.3562229311479718774 y final -7.4453045881385992999 7.4453045881385992999 z final -5.9793042804073586183 5.9793042804073586183 xy final -1.4855379485000105998e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562229311479718774 8.3562229311479718774 y final -7.4453045881385992999 7.4453045881385992999 z final -5.9793042804073586183 5.9793042804073586183 xy final -1.4855379485000105998e-05 xz final -0.42269479670391801873 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562229311479718774 8.3562229311479718774 y final -7.4453045881385992999 7.4453045881385992999 z final -5.9793042804073586183 5.9793042804073586183 xy final -1.4855379485000105998e-05 xz final -0.42269479670391801873 yz final -7.560611023005968136e-06 remap Changing box ... triclinic box = (-8.3562229 -7.4434414 -5.977808) to (8.3562229 7.4434414 5.977808) with tilt (-1.4851662e-05 -0.42258902 -7.558719e-06) triclinic box = (-8.3562229 -7.4453046 -5.977808) to (8.3562229 7.4453046 5.977808) with tilt (-1.4851662e-05 -0.42258902 -7.558719e-06) triclinic box = (-8.3562229 -7.4453046 -5.9793043) to (8.3562229 7.4453046 5.9793043) with tilt (-1.4851662e-05 -0.42258902 -7.558719e-06) triclinic box = (-8.3562229 -7.4453046 -5.9793043) to (8.3562229 7.4453046 5.9793043) with tilt (-1.4855379e-05 -0.42258902 -7.558719e-06) triclinic box = (-8.3562229 -7.4453046 -5.9793043) to (8.3562229 7.4453046 5.9793043) with tilt (-1.4855379e-05 -0.4226948 -7.558719e-06) triclinic box = (-8.3562229 -7.4453046 -5.9793043) to (8.3562229 7.4453046 5.9793043) with tilt (-1.4855379e-05 -0.4226948 -7.560611e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210577 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020299521 estimated relative force accuracy = 6.1131404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.023061124 -3.8219132 -78.690698 2935.381 1615.8366 0.64893163 -2711.9968 0.42819314 -88.135412 -77.66168 2896.9958 1594.7067 0.64044572 -2676.5328 0.42259377 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1471.3469479672669422 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3583140780276377058 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3583140780276377058 8.3583140780276377058 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3583140780276377058 8.3583140780276377058 y final -7.4471677774749700518 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3583140780276377058 8.3583140780276377058 y final -7.4471677774749700518 7.4471677774749700518 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3583140780276377058 8.3583140780276377058 y final -7.4471677774749700518 7.4471677774749700518 z final -5.9808006027998530385 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3583140780276377058 8.3583140780276377058 y final -7.4471677774749700518 7.4471677774749700518 z final -5.9808006027998530385 5.9808006027998530385 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3583140780276377058 8.3583140780276377058 y final -7.4471677774749700518 7.4471677774749700518 z final -5.9808006027998530385 5.9808006027998530385 xy final -1.4859097047433790712e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3583140780276377058 8.3583140780276377058 y final -7.4471677774749700518 7.4471677774749700518 z final -5.9808006027998530385 5.9808006027998530385 xy final -1.4859097047433790712e-05 xz final -0.42280057618257260721 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3583140780276377058 8.3583140780276377058 y final -7.4471677774749700518 7.4471677774749700518 z final -5.9808006027998530385 5.9808006027998530385 xy final -1.4859097047433790712e-05 xz final -0.42280057618257260721 yz final -7.5625030678065204435e-06 remap Changing box ... triclinic box = (-8.3583141 -7.4453046 -5.9793043) to (8.3583141 7.4453046 5.9793043) with tilt (-1.4855379e-05 -0.4226948 -7.560611e-06) triclinic box = (-8.3583141 -7.4471678 -5.9793043) to (8.3583141 7.4471678 5.9793043) with tilt (-1.4855379e-05 -0.4226948 -7.560611e-06) triclinic box = (-8.3583141 -7.4471678 -5.9808006) to (8.3583141 7.4471678 5.9808006) with tilt (-1.4855379e-05 -0.4226948 -7.560611e-06) triclinic box = (-8.3583141 -7.4471678 -5.9808006) to (8.3583141 7.4471678 5.9808006) with tilt (-1.4859097e-05 -0.4226948 -7.560611e-06) triclinic box = (-8.3583141 -7.4471678 -5.9808006) to (8.3583141 7.4471678 5.9808006) with tilt (-1.4859097e-05 -0.42280058 -7.560611e-06) triclinic box = (-8.3583141 -7.4471678 -5.9808006) to (8.3583141 7.4471678 5.9808006) with tilt (-1.4859097e-05 -0.42280058 -7.5625031e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920935 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020313296 estimated relative force accuracy = 6.1172887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.017342512 -3.8219203 -830.68585 2185.4728 864.73803 0.6497715 -2713.4299 0.42911971 -88.135577 -819.82319 2156.894 853.43008 0.64127461 -2677.9471 0.42350823 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 730.16694535892656859 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 8.3604052249073053105 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 8.3604052249073053105 y final -7.4490309668113416919 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 8.3604052249073053105 y final -7.4490309668113416919 7.4490309668113416919 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 8.3604052249073053105 y final -7.4490309668113416919 7.4490309668113416919 z final -5.9822969251923483469 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 8.3604052249073053105 y final -7.4490309668113416919 7.4490309668113416919 z final -5.9822969251923483469 5.9822969251923483469 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 8.3604052249073053105 y final -7.4490309668113416919 7.4490309668113416919 z final -5.9822969251923483469 5.9822969251923483469 xy final -1.4862814609867475426e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 8.3604052249073053105 y final -7.4490309668113416919 7.4490309668113416919 z final -5.9822969251923483469 5.9822969251923483469 xy final -1.4862814609867475426e-05 xz final -0.42290635566122730671 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 8.3604052249073053105 y final -7.4490309668113416919 7.4490309668113416919 z final -5.9822969251923483469 5.9822969251923483469 xy final -1.4862814609867475426e-05 xz final -0.42290635566122730671 yz final -7.5643951126070727511e-06 remap Changing box ... triclinic box = (-8.3604052 -7.4471678 -5.9808006) to (8.3604052 7.4471678 5.9808006) with tilt (-1.4859097e-05 -0.42280058 -7.5625031e-06) triclinic box = (-8.3604052 -7.449031 -5.9808006) to (8.3604052 7.449031 5.9808006) with tilt (-1.4859097e-05 -0.42280058 -7.5625031e-06) triclinic box = (-8.3604052 -7.449031 -5.9822969) to (8.3604052 7.449031 5.9822969) with tilt (-1.4859097e-05 -0.42280058 -7.5625031e-06) triclinic box = (-8.3604052 -7.449031 -5.9822969) to (8.3604052 7.449031 5.9822969) with tilt (-1.4862815e-05 -0.42280058 -7.5625031e-06) triclinic box = (-8.3604052 -7.449031 -5.9822969) to (8.3604052 7.449031 5.9822969) with tilt (-1.4862815e-05 -0.42290636 -7.5625031e-06) triclinic box = (-8.3604052 -7.449031 -5.9822969) to (8.3604052 7.449031 5.9822969) with tilt (-1.4862815e-05 -0.42290636 -7.5643951e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208123 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020327079 estimated relative force accuracy = 6.1214395e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.011623637 -3.8219028 -1579.2771 1443.2807 116.35665 0.65117223 -2713.7621 0.42935062 -88.135173 -1558.6253 1424.4073 114.83508 0.64265703 -2678.275 0.42373612 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6.4609679889861126867 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3624963717869729152 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3624963717869729152 8.3624963717869729152 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3624963717869729152 8.3624963717869729152 y final -7.4508941561477124438 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3624963717869729152 8.3624963717869729152 y final -7.4508941561477124438 7.4508941561477124438 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3624963717869729152 8.3624963717869729152 y final -7.4508941561477124438 7.4508941561477124438 z final -5.983793247584841879 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3624963717869729152 8.3624963717869729152 y final -7.4508941561477124438 7.4508941561477124438 z final -5.983793247584841879 5.983793247584841879 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3624963717869729152 8.3624963717869729152 y final -7.4508941561477124438 7.4508941561477124438 z final -5.983793247584841879 5.983793247584841879 xy final -1.4866532172301158445e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3624963717869729152 8.3624963717869729152 y final -7.4508941561477124438 7.4508941561477124438 z final -5.983793247584841879 5.983793247584841879 xy final -1.4866532172301158445e-05 xz final -0.42301213513988189518 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3624963717869729152 8.3624963717869729152 y final -7.4508941561477124438 7.4508941561477124438 z final -5.983793247584841879 5.983793247584841879 xy final -1.4866532172301158445e-05 xz final -0.42301213513988189518 yz final -7.5662871574076250586e-06 remap Changing box ... triclinic box = (-8.3624964 -7.449031 -5.9822969) to (8.3624964 7.449031 5.9822969) with tilt (-1.4862815e-05 -0.42290636 -7.5643951e-06) triclinic box = (-8.3624964 -7.4508942 -5.9822969) to (8.3624964 7.4508942 5.9822969) with tilt (-1.4862815e-05 -0.42290636 -7.5643951e-06) triclinic box = (-8.3624964 -7.4508942 -5.9837932) to (8.3624964 7.4508942 5.9837932) with tilt (-1.4862815e-05 -0.42290636 -7.5643951e-06) triclinic box = (-8.3624964 -7.4508942 -5.9837932) to (8.3624964 7.4508942 5.9837932) with tilt (-1.4866532e-05 -0.42290636 -7.5643951e-06) triclinic box = (-8.3624964 -7.4508942 -5.9837932) to (8.3624964 7.4508942 5.9837932) with tilt (-1.4866532e-05 -0.42301214 -7.5643951e-06) triclinic box = (-8.3624964 -7.4508942 -5.9837932) to (8.3624964 7.4508942 5.9837932) with tilt (-1.4866532e-05 -0.42301214 -7.5662872e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29206897 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020340871 estimated relative force accuracy = 6.1255928e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.0059050928 -3.8218995 -2329.6716 694.79062 -633.147 0.64977149 -2715.1878 0.42852047 -88.135098 -2299.2071 685.70503 -624.8675 0.6412746 -2679.682 0.42291682 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3645875186666387435 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3645875186666387435 8.3645875186666387435 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3645875186666387435 8.3645875186666387435 y final -7.4527573454840831957 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3645875186666387435 8.3645875186666387435 y final -7.4527573454840831957 7.4527573454840831957 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3645875186666387435 8.3645875186666387435 y final -7.4527573454840831957 7.4527573454840831957 z final -5.9852895699773362992 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3645875186666387435 8.3645875186666387435 y final -7.4527573454840831957 7.4527573454840831957 z final -5.9852895699773362992 5.9852895699773362992 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3645875186666387435 8.3645875186666387435 y final -7.4527573454840831957 7.4527573454840831957 z final -5.9852895699773362992 5.9852895699773362992 xy final -1.4870249734734841465e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3645875186666387435 8.3645875186666387435 y final -7.4527573454840831957 7.4527573454840831957 z final -5.9852895699773362992 5.9852895699773362992 xy final -1.4870249734734841465e-05 xz final -0.42311791461853653917 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3645875186666387435 8.3645875186666387435 y final -7.4527573454840831957 7.4527573454840831957 z final -5.9852895699773362992 5.9852895699773362992 xy final -1.4870249734734841465e-05 xz final -0.42311791461853653917 yz final -7.5681792022081765192e-06 remap Changing box ... triclinic box = (-8.3645875 -7.4508942 -5.9837932) to (8.3645875 7.4508942 5.9837932) with tilt (-1.4866532e-05 -0.42301214 -7.5662872e-06) triclinic box = (-8.3645875 -7.4527573 -5.9837932) to (8.3645875 7.4527573 5.9837932) with tilt (-1.4866532e-05 -0.42301214 -7.5662872e-06) triclinic box = (-8.3645875 -7.4527573 -5.9852896) to (8.3645875 7.4527573 5.9852896) with tilt (-1.4866532e-05 -0.42301214 -7.5662872e-06) triclinic box = (-8.3645875 -7.4527573 -5.9852896) to (8.3645875 7.4527573 5.9852896) with tilt (-1.487025e-05 -0.42301214 -7.5662872e-06) triclinic box = (-8.3645875 -7.4527573 -5.9852896) to (8.3645875 7.4527573 5.9852896) with tilt (-1.487025e-05 -0.42311791 -7.5662872e-06) triclinic box = (-8.3645875 -7.4527573 -5.9852896) to (8.3645875 7.4527573 5.9852896) with tilt (-1.487025e-05 -0.42311791 -7.5681792e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920567 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002035467 estimated relative force accuracy = 6.1297485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.00080365382 -3.8218884 -3078.4648 -51.627474 -1381.4311 0.64983399 -2716.0099 0.42921232 -88.134842 -3038.2085 -50.952355 -1363.3665 0.64133628 -2680.4933 0.42359963 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3666786655463063482 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3666786655463063482 8.3666786655463063482 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3666786655463063482 8.3666786655463063482 y final -7.4546205348204548358 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3666786655463063482 8.3666786655463063482 y final -7.4546205348204548358 7.4546205348204548358 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3666786655463063482 8.3666786655463063482 y final -7.4546205348204548358 7.4546205348204548358 z final -5.9867858923698307194 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3666786655463063482 8.3666786655463063482 y final -7.4546205348204548358 7.4546205348204548358 z final -5.9867858923698307194 5.9867858923698307194 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3666786655463063482 8.3666786655463063482 y final -7.4546205348204548358 7.4546205348204548358 z final -5.9867858923698307194 5.9867858923698307194 xy final -1.4873967297168526179e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3666786655463063482 8.3666786655463063482 y final -7.4546205348204548358 7.4546205348204548358 z final -5.9867858923698307194 5.9867858923698307194 xy final -1.4873967297168526179e-05 xz final -0.42322369409719118316 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3666786655463063482 8.3666786655463063482 y final -7.4546205348204548358 7.4546205348204548358 z final -5.9867858923698307194 5.9867858923698307194 xy final -1.4873967297168526179e-05 xz final -0.42322369409719118316 yz final -7.5700712470087288267e-06 remap Changing box ... triclinic box = (-8.3666787 -7.4527573 -5.9852896) to (8.3666787 7.4527573 5.9852896) with tilt (-1.487025e-05 -0.42311791 -7.5681792e-06) triclinic box = (-8.3666787 -7.4546205 -5.9852896) to (8.3666787 7.4546205 5.9852896) with tilt (-1.487025e-05 -0.42311791 -7.5681792e-06) triclinic box = (-8.3666787 -7.4546205 -5.9867859) to (8.3666787 7.4546205 5.9867859) with tilt (-1.487025e-05 -0.42311791 -7.5681792e-06) triclinic box = (-8.3666787 -7.4546205 -5.9867859) to (8.3666787 7.4546205 5.9867859) with tilt (-1.4873967e-05 -0.42311791 -7.5681792e-06) triclinic box = (-8.3666787 -7.4546205 -5.9867859) to (8.3666787 7.4546205 5.9867859) with tilt (-1.4873967e-05 -0.42322369 -7.5681792e-06) triclinic box = (-8.3666787 -7.4546205 -5.9867859) to (8.3666787 7.4546205 5.9867859) with tilt (-1.4873967e-05 -0.42322369 -7.5700712e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204443 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020368478 estimated relative force accuracy = 6.1339067e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.005533305 -3.8218764 -3827.5732 -798.68713 -2129.5671 0.6496392 -2717.5595 0.42837854 -88.134565 -3777.5211 -788.24291 -2101.7194 0.64114404 -2682.0227 0.42277674 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90504 ave 90504 max 90504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90504 Ave neighs/atom = 419 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3687698124259721766 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3687698124259721766 8.3687698124259721766 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3687698124259721766 8.3687698124259721766 y final -7.4564837241568246995 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3687698124259721766 8.3687698124259721766 y final -7.4564837241568246995 7.4564837241568246995 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3687698124259721766 8.3687698124259721766 y final -7.4564837241568246995 7.4564837241568246995 z final -5.9882822147623242515 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3687698124259721766 8.3687698124259721766 y final -7.4564837241568246995 7.4564837241568246995 z final -5.9882822147623242515 5.9882822147623242515 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3687698124259721766 8.3687698124259721766 y final -7.4564837241568246995 7.4564837241568246995 z final -5.9882822147623242515 5.9882822147623242515 xy final -1.4877684859602207504e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3687698124259721766 8.3687698124259721766 y final -7.4564837241568246995 7.4564837241568246995 z final -5.9882822147623242515 5.9882822147623242515 xy final -1.4877684859602207504e-05 xz final -0.42332947357584577164 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3687698124259721766 8.3687698124259721766 y final -7.4564837241568246995 7.4564837241568246995 z final -5.9882822147623242515 5.9882822147623242515 xy final -1.4877684859602207504e-05 xz final -0.42332947357584577164 yz final -7.5719632918092802872e-06 remap Changing box ... triclinic box = (-8.3687698 -7.4546205 -5.9867859) to (8.3687698 7.4546205 5.9867859) with tilt (-1.4873967e-05 -0.42322369 -7.5700712e-06) triclinic box = (-8.3687698 -7.4564837 -5.9867859) to (8.3687698 7.4564837 5.9867859) with tilt (-1.4873967e-05 -0.42322369 -7.5700712e-06) triclinic box = (-8.3687698 -7.4564837 -5.9882822) to (8.3687698 7.4564837 5.9882822) with tilt (-1.4873967e-05 -0.42322369 -7.5700712e-06) triclinic box = (-8.3687698 -7.4564837 -5.9882822) to (8.3687698 7.4564837 5.9882822) with tilt (-1.4877685e-05 -0.42322369 -7.5700712e-06) triclinic box = (-8.3687698 -7.4564837 -5.9882822) to (8.3687698 7.4564837 5.9882822) with tilt (-1.4877685e-05 -0.42332947 -7.5700712e-06) triclinic box = (-8.3687698 -7.4564837 -5.9882822) to (8.3687698 7.4564837 5.9882822) with tilt (-1.4877685e-05 -0.42332947 -7.5719633e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203217 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020382294 estimated relative force accuracy = 6.1380674e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.011253063 -3.8218563 -4575.2079 -1544.4313 -2875.7435 0.65048645 -2719.8802 0.42887288 -88.134101 -4515.3792 -1524.2352 -2838.1382 0.64198021 -2684.3131 0.42326463 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3708609593056397813 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3708609593056397813 8.3708609593056397813 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3708609593056397813 8.3708609593056397813 y final -7.4583469134931963396 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3708609593056397813 8.3708609593056397813 y final -7.4583469134931963396 7.4583469134931963396 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3708609593056397813 8.3708609593056397813 y final -7.4583469134931963396 7.4583469134931963396 z final -5.9897785371548195599 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3708609593056397813 8.3708609593056397813 y final -7.4583469134931963396 7.4583469134931963396 z final -5.9897785371548195599 5.9897785371548195599 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3708609593056397813 8.3708609593056397813 y final -7.4583469134931963396 7.4583469134931963396 z final -5.9897785371548195599 5.9897785371548195599 xy final -1.4881402422035892218e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3708609593056397813 8.3708609593056397813 y final -7.4583469134931963396 7.4583469134931963396 z final -5.9897785371548195599 5.9897785371548195599 xy final -1.4881402422035892218e-05 xz final -0.42343525305450047114 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3708609593056397813 8.3708609593056397813 y final -7.4583469134931963396 7.4583469134931963396 z final -5.9897785371548195599 5.9897785371548195599 xy final -1.4881402422035892218e-05 xz final -0.42343525305450047114 yz final -7.5738553366098325948e-06 remap Changing box ... triclinic box = (-8.370861 -7.4564837 -5.9882822) to (8.370861 7.4564837 5.9882822) with tilt (-1.4877685e-05 -0.42332947 -7.5719633e-06) triclinic box = (-8.370861 -7.4583469 -5.9882822) to (8.370861 7.4583469 5.9882822) with tilt (-1.4877685e-05 -0.42332947 -7.5719633e-06) triclinic box = (-8.370861 -7.4583469 -5.9897785) to (8.370861 7.4583469 5.9897785) with tilt (-1.4877685e-05 -0.42332947 -7.5719633e-06) triclinic box = (-8.370861 -7.4583469 -5.9897785) to (8.370861 7.4583469 5.9897785) with tilt (-1.4881402e-05 -0.42332947 -7.5719633e-06) triclinic box = (-8.370861 -7.4583469 -5.9897785) to (8.370861 7.4583469 5.9897785) with tilt (-1.4881402e-05 -0.42343525 -7.5719633e-06) triclinic box = (-8.370861 -7.4583469 -5.9897785) to (8.370861 7.4583469 5.9897785) with tilt (-1.4881402e-05 -0.42343525 -7.5738553e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201991 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020396119 estimated relative force accuracy = 6.1422306e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.016967432 -3.8218274 -5320.152 -2289.9448 -3619.6628 0.65218039 -2721.5225 0.42982419 -88.133433 -5250.5818 -2259.9998 -3572.3295 0.643652 -2685.9338 0.42420349 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3729521061853038333 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3729521061853038333 8.3729521061853038333 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3729521061853038333 8.3729521061853038333 y final -7.4602101028295662033 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3729521061853038333 8.3729521061853038333 y final -7.4602101028295662033 7.4602101028295662033 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3729521061853038333 8.3729521061853038333 y final -7.4602101028295662033 7.4602101028295662033 z final -5.9912748595473130919 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3729521061853038333 8.3729521061853038333 y final -7.4602101028295662033 7.4602101028295662033 z final -5.9912748595473130919 5.9912748595473130919 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3729521061853038333 8.3729521061853038333 y final -7.4602101028295662033 7.4602101028295662033 z final -5.9912748595473130919 5.9912748595473130919 xy final -1.4885119984469575237e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3729521061853038333 8.3729521061853038333 y final -7.4602101028295662033 7.4602101028295662033 z final -5.9912748595473130919 5.9912748595473130919 xy final -1.4885119984469575237e-05 xz final -0.4235410325331550041 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3729521061853038333 8.3729521061853038333 y final -7.4602101028295662033 7.4602101028295662033 z final -5.9912748595473130919 5.9912748595473130919 xy final -1.4885119984469575237e-05 xz final -0.4235410325331550041 yz final -7.5757473814103840553e-06 remap Changing box ... triclinic box = (-8.3729521 -7.4583469 -5.9897785) to (8.3729521 7.4583469 5.9897785) with tilt (-1.4881402e-05 -0.42343525 -7.5738553e-06) triclinic box = (-8.3729521 -7.4602101 -5.9897785) to (8.3729521 7.4602101 5.9897785) with tilt (-1.4881402e-05 -0.42343525 -7.5738553e-06) triclinic box = (-8.3729521 -7.4602101 -5.9912749) to (8.3729521 7.4602101 5.9912749) with tilt (-1.4881402e-05 -0.42343525 -7.5738553e-06) triclinic box = (-8.3729521 -7.4602101 -5.9912749) to (8.3729521 7.4602101 5.9912749) with tilt (-1.488512e-05 -0.42343525 -7.5738553e-06) triclinic box = (-8.3729521 -7.4602101 -5.9912749) to (8.3729521 7.4602101 5.9912749) with tilt (-1.488512e-05 -0.42354103 -7.5738553e-06) triclinic box = (-8.3729521 -7.4602101 -5.9912749) to (8.3729521 7.4602101 5.9912749) with tilt (-1.488512e-05 -0.42354103 -7.5757474e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29200764 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020409951 estimated relative force accuracy = 6.1463962e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.022688048 -3.8218007 -6067.0635 -3034.8023 -4365.6241 0.65237392 -2723.0363 0.42937545 -88.13282 -5987.7261 -2995.117 -4308.536 0.643843 -2687.4279 0.42376062 Loop time of 3.41e-07 on 1 procs for 0 steps with 216 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.375043253064971438 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.375043253064971438 8.375043253064971438 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.375043253064971438 8.375043253064971438 y final -7.4620732921659378434 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.375043253064971438 8.375043253064971438 y final -7.4620732921659378434 7.4620732921659378434 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.375043253064971438 8.375043253064971438 y final -7.4620732921659378434 7.4620732921659378434 z final -5.9927711819398075122 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.375043253064971438 8.375043253064971438 y final -7.4620732921659378434 7.4620732921659378434 z final -5.9927711819398075122 5.9927711819398075122 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.375043253064971438 8.375043253064971438 y final -7.4620732921659378434 7.4620732921659378434 z final -5.9927711819398075122 5.9927711819398075122 xy final -1.4888837546903259951e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.375043253064971438 8.375043253064971438 y final -7.4620732921659378434 7.4620732921659378434 z final -5.9927711819398075122 5.9927711819398075122 xy final -1.4888837546903259951e-05 xz final -0.4236468120118097036 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.375043253064971438 8.375043253064971438 y final -7.4620732921659378434 7.4620732921659378434 z final -5.9927711819398075122 5.9927711819398075122 xy final -1.4888837546903259951e-05 xz final -0.4236468120118097036 yz final -7.5776394262109363629e-06 remap Changing box ... triclinic box = (-8.3750433 -7.4602101 -5.9912749) to (8.3750433 7.4602101 5.9912749) with tilt (-1.488512e-05 -0.42354103 -7.5757474e-06) triclinic box = (-8.3750433 -7.4620733 -5.9912749) to (8.3750433 7.4620733 5.9912749) with tilt (-1.488512e-05 -0.42354103 -7.5757474e-06) triclinic box = (-8.3750433 -7.4620733 -5.9927712) to (8.3750433 7.4620733 5.9927712) with tilt (-1.488512e-05 -0.42354103 -7.5757474e-06) triclinic box = (-8.3750433 -7.4620733 -5.9927712) to (8.3750433 7.4620733 5.9927712) with tilt (-1.4888838e-05 -0.42354103 -7.5757474e-06) triclinic box = (-8.3750433 -7.4620733 -5.9927712) to (8.3750433 7.4620733 5.9927712) with tilt (-1.4888838e-05 -0.42364681 -7.5757474e-06) triclinic box = (-8.3750433 -7.4620733 -5.9927712) to (8.3750433 7.4620733 5.9927712) with tilt (-1.4888838e-05 -0.42364681 -7.5776394e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199538 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020423792 estimated relative force accuracy = 6.1505643e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.028410847 -3.8217683 -6813.0092 -3778.743 -5110.7536 0.65157441 -2724.3419 0.42919534 -88.13207 -6723.9173 -3729.3294 -5043.9217 0.64305394 -2688.7164 0.42358286 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90216 Ave neighs/atom = 417.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3771343999446390427 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3771343999446390427 8.3771343999446390427 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3771343999446390427 8.3771343999446390427 y final -7.4639364815023094835 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3771343999446390427 8.3771343999446390427 y final -7.4639364815023094835 7.4639364815023094835 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3771343999446390427 8.3771343999446390427 y final -7.4639364815023094835 7.4639364815023094835 z final -5.9942675043323028206 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3771343999446390427 8.3771343999446390427 y final -7.4639364815023094835 7.4639364815023094835 z final -5.9942675043323028206 5.9942675043323028206 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3771343999446390427 8.3771343999446390427 y final -7.4639364815023094835 7.4639364815023094835 z final -5.9942675043323028206 5.9942675043323028206 xy final -1.4892555109336944665e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3771343999446390427 8.3771343999446390427 y final -7.4639364815023094835 7.4639364815023094835 z final -5.9942675043323028206 5.9942675043323028206 xy final -1.4892555109336944665e-05 xz final -0.42375259149046434759 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3771343999446390427 8.3771343999446390427 y final -7.4639364815023094835 7.4639364815023094835 z final -5.9942675043323028206 5.9942675043323028206 xy final -1.4892555109336944665e-05 xz final -0.42375259149046434759 yz final -7.5795314710114895175e-06 remap Changing box ... triclinic box = (-8.3771344 -7.4620733 -5.9927712) to (8.3771344 7.4620733 5.9927712) with tilt (-1.4888838e-05 -0.42364681 -7.5776394e-06) triclinic box = (-8.3771344 -7.4639365 -5.9927712) to (8.3771344 7.4639365 5.9927712) with tilt (-1.4888838e-05 -0.42364681 -7.5776394e-06) triclinic box = (-8.3771344 -7.4639365 -5.9942675) to (8.3771344 7.4639365 5.9942675) with tilt (-1.4888838e-05 -0.42364681 -7.5776394e-06) triclinic box = (-8.3771344 -7.4639365 -5.9942675) to (8.3771344 7.4639365 5.9942675) with tilt (-1.4892555e-05 -0.42364681 -7.5776394e-06) triclinic box = (-8.3771344 -7.4639365 -5.9942675) to (8.3771344 7.4639365 5.9942675) with tilt (-1.4892555e-05 -0.42375259 -7.5776394e-06) triclinic box = (-8.3771344 -7.4639365 -5.9942675) to (8.3771344 7.4639365 5.9942675) with tilt (-1.4892555e-05 -0.42375259 -7.5795315e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198312 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020437641 estimated relative force accuracy = 6.1547349e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.034134797 -3.8217286 -7557.4827 -4521.1425 -5854.664 0.65182104 -2725.2403 0.42962436 -88.131156 -7458.6555 -4462.0207 -5778.1041 0.64329735 -2689.603 0.42400628 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90216 Ave neighs/atom = 417.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3792255468243048711 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3792255468243048711 8.3792255468243048711 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3792255468243048711 8.3792255468243048711 y final -7.4657996708386793472 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3792255468243048711 8.3792255468243048711 y final -7.4657996708386793472 7.4657996708386793472 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3792255468243048711 8.3792255468243048711 y final -7.4657996708386793472 7.4657996708386793472 z final -5.9957638267247963526 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3792255468243048711 8.3792255468243048711 y final -7.4657996708386793472 7.4657996708386793472 z final -5.9957638267247963526 5.9957638267247963526 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3792255468243048711 8.3792255468243048711 y final -7.4657996708386793472 7.4657996708386793472 z final -5.9957638267247963526 5.9957638267247963526 xy final -1.489627267177062599e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3792255468243048711 8.3792255468243048711 y final -7.4657996708386793472 7.4657996708386793472 z final -5.9957638267247963526 5.9957638267247963526 xy final -1.489627267177062599e-05 xz final -0.42385837096911893607 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3792255468243048711 8.3792255468243048711 y final -7.4657996708386793472 7.4657996708386793472 z final -5.9957638267247963526 5.9957638267247963526 xy final -1.489627267177062599e-05 xz final -0.42385837096911893607 yz final -7.581423515812040131e-06 remap Changing box ... triclinic box = (-8.3792255 -7.4639365 -5.9942675) to (8.3792255 7.4639365 5.9942675) with tilt (-1.4892555e-05 -0.42375259 -7.5795315e-06) triclinic box = (-8.3792255 -7.4657997 -5.9942675) to (8.3792255 7.4657997 5.9942675) with tilt (-1.4892555e-05 -0.42375259 -7.5795315e-06) triclinic box = (-8.3792255 -7.4657997 -5.9957638) to (8.3792255 7.4657997 5.9957638) with tilt (-1.4892555e-05 -0.42375259 -7.5795315e-06) triclinic box = (-8.3792255 -7.4657997 -5.9957638) to (8.3792255 7.4657997 5.9957638) with tilt (-1.4896273e-05 -0.42375259 -7.5795315e-06) triclinic box = (-8.3792255 -7.4657997 -5.9957638) to (8.3792255 7.4657997 5.9957638) with tilt (-1.4896273e-05 -0.42385837 -7.5795315e-06) triclinic box = (-8.3792255 -7.4657997 -5.9957638) to (8.3792255 7.4657997 5.9957638) with tilt (-1.4896273e-05 -0.42385837 -7.5814235e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197085 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020451498 estimated relative force accuracy = 6.1589079e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.039855965 -3.8216874 -8302.1576 -5263.8769 -6598.4079 0.65177711 -2726.7283 0.43065379 -88.130206 -8193.5925 -5195.0426 -6512.1223 0.64325399 -2691.0716 0.42502225 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90144 ave 90144 max 90144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90144 Ave neighs/atom = 417.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3813166937039724758 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3813166937039724758 8.3813166937039724758 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3813166937039724758 8.3813166937039724758 y final -7.4676628601750509873 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3813166937039724758 8.3813166937039724758 y final -7.4676628601750509873 7.4676628601750509873 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3813166937039724758 8.3813166937039724758 y final -7.4676628601750509873 7.4676628601750509873 z final -5.9972601491172907728 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3813166937039724758 8.3813166937039724758 y final -7.4676628601750509873 7.4676628601750509873 z final -5.9972601491172907728 5.9972601491172907728 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3813166937039724758 8.3813166937039724758 y final -7.4676628601750509873 7.4676628601750509873 z final -5.9972601491172907728 5.9972601491172907728 xy final -1.4899990234204310704e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3813166937039724758 8.3813166937039724758 y final -7.4676628601750509873 7.4676628601750509873 z final -5.9972601491172907728 5.9972601491172907728 xy final -1.4899990234204310704e-05 xz final -0.42396415044777363557 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3813166937039724758 8.3813166937039724758 y final -7.4676628601750509873 7.4676628601750509873 z final -5.9972601491172907728 5.9972601491172907728 xy final -1.4899990234204310704e-05 xz final -0.42396415044777363557 yz final -7.5833155606125932855e-06 remap Changing box ... triclinic box = (-8.3813167 -7.4657997 -5.9957638) to (8.3813167 7.4657997 5.9957638) with tilt (-1.4896273e-05 -0.42385837 -7.5814235e-06) triclinic box = (-8.3813167 -7.4676629 -5.9957638) to (8.3813167 7.4676629 5.9957638) with tilt (-1.4896273e-05 -0.42385837 -7.5814235e-06) triclinic box = (-8.3813167 -7.4676629 -5.9972601) to (8.3813167 7.4676629 5.9972601) with tilt (-1.4896273e-05 -0.42385837 -7.5814235e-06) triclinic box = (-8.3813167 -7.4676629 -5.9972601) to (8.3813167 7.4676629 5.9972601) with tilt (-1.489999e-05 -0.42385837 -7.5814235e-06) triclinic box = (-8.3813167 -7.4676629 -5.9972601) to (8.3813167 7.4676629 5.9972601) with tilt (-1.489999e-05 -0.42396415 -7.5814235e-06) triclinic box = (-8.3813167 -7.4676629 -5.9972601) to (8.3813167 7.4676629 5.9972601) with tilt (-1.489999e-05 -0.42396415 -7.5833156e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29195859 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020465363 estimated relative force accuracy = 6.1630834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.045577039 -3.8216221 -9041.7736 -6004.2789 -7336.3009 0.65147374 -2729.4757 0.42960343 -88.1287 -8923.5368 -5925.7626 -7240.366 0.64295459 -2693.783 0.42398562 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90144 ave 90144 max 90144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90144 Ave neighs/atom = 417.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3834078405836400805 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3834078405836400805 8.3834078405836400805 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3834078405836400805 8.3834078405836400805 y final -7.4695260495114226273 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3834078405836400805 8.3834078405836400805 y final -7.4695260495114226273 7.4695260495114226273 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3834078405836400805 8.3834078405836400805 y final -7.4695260495114226273 7.4695260495114226273 z final -5.9987564715097860812 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3834078405836400805 8.3834078405836400805 y final -7.4695260495114226273 7.4695260495114226273 z final -5.9987564715097860812 5.9987564715097860812 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3834078405836400805 8.3834078405836400805 y final -7.4695260495114226273 7.4695260495114226273 z final -5.9987564715097860812 5.9987564715097860812 xy final -1.4903707796637995418e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3834078405836400805 8.3834078405836400805 y final -7.4695260495114226273 7.4695260495114226273 z final -5.9987564715097860812 5.9987564715097860812 xy final -1.4903707796637995418e-05 xz final -0.42406992992642827955 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3834078405836400805 8.3834078405836400805 y final -7.4695260495114226273 7.4695260495114226273 z final -5.9987564715097860812 5.9987564715097860812 xy final -1.4903707796637995418e-05 xz final -0.42406992992642827955 yz final -7.5852076054131455931e-06 remap Changing box ... triclinic box = (-8.3834078 -7.4676629 -5.9972601) to (8.3834078 7.4676629 5.9972601) with tilt (-1.489999e-05 -0.42396415 -7.5833156e-06) triclinic box = (-8.3834078 -7.469526 -5.9972601) to (8.3834078 7.469526 5.9972601) with tilt (-1.489999e-05 -0.42396415 -7.5833156e-06) triclinic box = (-8.3834078 -7.469526 -5.9987565) to (8.3834078 7.469526 5.9987565) with tilt (-1.489999e-05 -0.42396415 -7.5833156e-06) triclinic box = (-8.3834078 -7.469526 -5.9987565) to (8.3834078 7.469526 5.9987565) with tilt (-1.4903708e-05 -0.42396415 -7.5833156e-06) triclinic box = (-8.3834078 -7.469526 -5.9987565) to (8.3834078 7.469526 5.9987565) with tilt (-1.4903708e-05 -0.42406993 -7.5833156e-06) triclinic box = (-8.3834078 -7.469526 -5.9987565) to (8.3834078 7.469526 5.9987565) with tilt (-1.4903708e-05 -0.42406993 -7.5852076e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194633 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020479237 estimated relative force accuracy = 6.1672614e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.051299249 -3.8215711 -9785.0041 -6745.54 -8078.5842 0.65143777 -2730.9869 0.42989152 -88.127523 -9657.0482 -6657.3304 -7972.9427 0.64291909 -2695.2746 0.42426995 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90072 ave 90072 max 90072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90072 Ave neighs/atom = 417 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3854989874633041325 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3854989874633041325 8.3854989874633041325 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3854989874633041325 8.3854989874633041325 y final -7.4713892388477933793 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3854989874633041325 8.3854989874633041325 y final -7.4713892388477933793 7.4713892388477933793 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3854989874633041325 8.3854989874633041325 y final -7.4713892388477933793 7.4713892388477933793 z final -6.0002527939022796133 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3854989874633041325 8.3854989874633041325 y final -7.4713892388477933793 7.4713892388477933793 z final -6.0002527939022796133 6.0002527939022796133 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3854989874633041325 8.3854989874633041325 y final -7.4713892388477933793 7.4713892388477933793 z final -6.0002527939022796133 6.0002527939022796133 xy final -1.4907425359071678437e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3854989874633041325 8.3854989874633041325 y final -7.4713892388477933793 7.4713892388477933793 z final -6.0002527939022796133 6.0002527939022796133 xy final -1.4907425359071678437e-05 xz final -0.42417570940508286803 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3854989874633041325 8.3854989874633041325 y final -7.4713892388477933793 7.4713892388477933793 z final -6.0002527939022796133 6.0002527939022796133 xy final -1.4907425359071678437e-05 xz final -0.42417570940508286803 yz final -7.5870996502136962066e-06 remap Changing box ... triclinic box = (-8.385499 -7.469526 -5.9987565) to (8.385499 7.469526 5.9987565) with tilt (-1.4903708e-05 -0.42406993 -7.5852076e-06) triclinic box = (-8.385499 -7.4713892 -5.9987565) to (8.385499 7.4713892 5.9987565) with tilt (-1.4903708e-05 -0.42406993 -7.5852076e-06) triclinic box = (-8.385499 -7.4713892 -6.0002528) to (8.385499 7.4713892 6.0002528) with tilt (-1.4903708e-05 -0.42406993 -7.5852076e-06) triclinic box = (-8.385499 -7.4713892 -6.0002528) to (8.385499 7.4713892 6.0002528) with tilt (-1.4907425e-05 -0.42406993 -7.5852076e-06) triclinic box = (-8.385499 -7.4713892 -6.0002528) to (8.385499 7.4713892 6.0002528) with tilt (-1.4907425e-05 -0.42417571 -7.5852076e-06) triclinic box = (-8.385499 -7.4713892 -6.0002528) to (8.385499 7.4713892 6.0002528) with tilt (-1.4907425e-05 -0.42417571 -7.5870997e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193407 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020493119 estimated relative force accuracy = 6.1714419e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.05702163 -3.8215159 -10527.573 -7486.1708 -8820.2429 0.65336437 -2732.4421 0.42991456 -88.126252 -10389.907 -7388.2761 -8704.903 0.6448205 -2696.7106 0.42429268 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3875901343429717372 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3875901343429717372 8.3875901343429717372 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3875901343429717372 8.3875901343429717372 y final -7.4732524281841650193 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3875901343429717372 8.3875901343429717372 y final -7.4732524281841650193 7.4732524281841650193 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3875901343429717372 8.3875901343429717372 y final -7.4732524281841650193 7.4732524281841650193 z final -6.0017491162947740335 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3875901343429717372 8.3875901343429717372 y final -7.4732524281841650193 7.4732524281841650193 z final -6.0017491162947740335 6.0017491162947740335 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3875901343429717372 8.3875901343429717372 y final -7.4732524281841650193 7.4732524281841650193 z final -6.0017491162947740335 6.0017491162947740335 xy final -1.4911142921505363151e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3875901343429717372 8.3875901343429717372 y final -7.4732524281841650193 7.4732524281841650193 z final -6.0017491162947740335 6.0017491162947740335 xy final -1.4911142921505363151e-05 xz final -0.42428148888373751202 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3875901343429717372 8.3875901343429717372 y final -7.4732524281841650193 7.4732524281841650193 z final -6.0017491162947740335 6.0017491162947740335 xy final -1.4911142921505363151e-05 xz final -0.42428148888373751202 yz final -7.5889916950142493612e-06 remap Changing box ... triclinic box = (-8.3875901 -7.4713892 -6.0002528) to (8.3875901 7.4713892 6.0002528) with tilt (-1.4907425e-05 -0.42417571 -7.5870997e-06) triclinic box = (-8.3875901 -7.4732524 -6.0002528) to (8.3875901 7.4732524 6.0002528) with tilt (-1.4907425e-05 -0.42417571 -7.5870997e-06) triclinic box = (-8.3875901 -7.4732524 -6.0017491) to (8.3875901 7.4732524 6.0017491) with tilt (-1.4907425e-05 -0.42417571 -7.5870997e-06) triclinic box = (-8.3875901 -7.4732524 -6.0017491) to (8.3875901 7.4732524 6.0017491) with tilt (-1.4911143e-05 -0.42417571 -7.5870997e-06) triclinic box = (-8.3875901 -7.4732524 -6.0017491) to (8.3875901 7.4732524 6.0017491) with tilt (-1.4911143e-05 -0.42428149 -7.5870997e-06) triclinic box = (-8.3875901 -7.4732524 -6.0017491) to (8.3875901 7.4732524 6.0017491) with tilt (-1.4911143e-05 -0.42428149 -7.5889917e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192181 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020507009 estimated relative force accuracy = 6.1756248e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.062744956 -3.8214548 -11269.288 -8225.9516 -9561.0104 0.65267579 -2733.9583 0.43097528 -88.124842 -11121.923 -8118.3831 -9435.9836 0.64414092 -2698.2071 0.42533953 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3896812812226375655 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3896812812226375655 8.3896812812226375655 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3896812812226375655 8.3896812812226375655 y final -7.4751156175205348831 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3896812812226375655 8.3896812812226375655 y final -7.4751156175205348831 7.4751156175205348831 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3896812812226375655 8.3896812812226375655 y final -7.4751156175205348831 7.4751156175205348831 z final -6.0032454386872675656 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3896812812226375655 8.3896812812226375655 y final -7.4751156175205348831 7.4751156175205348831 z final -6.0032454386872675656 6.0032454386872675656 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3896812812226375655 8.3896812812226375655 y final -7.4751156175205348831 7.4751156175205348831 z final -6.0032454386872675656 6.0032454386872675656 xy final -1.4914860483939044477e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3896812812226375655 8.3896812812226375655 y final -7.4751156175205348831 7.4751156175205348831 z final -6.0032454386872675656 6.0032454386872675656 xy final -1.4914860483939044477e-05 xz final -0.4243872683623921005 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3896812812226375655 8.3896812812226375655 y final -7.4751156175205348831 7.4751156175205348831 z final -6.0032454386872675656 6.0032454386872675656 xy final -1.4914860483939044477e-05 xz final -0.4243872683623921005 yz final -7.5908837398147999747e-06 remap Changing box ... triclinic box = (-8.3896813 -7.4732524 -6.0017491) to (8.3896813 7.4732524 6.0017491) with tilt (-1.4911143e-05 -0.42428149 -7.5889917e-06) triclinic box = (-8.3896813 -7.4751156 -6.0017491) to (8.3896813 7.4751156 6.0017491) with tilt (-1.4911143e-05 -0.42428149 -7.5889917e-06) triclinic box = (-8.3896813 -7.4751156 -6.0032454) to (8.3896813 7.4751156 6.0032454) with tilt (-1.4911143e-05 -0.42428149 -7.5889917e-06) triclinic box = (-8.3896813 -7.4751156 -6.0032454) to (8.3896813 7.4751156 6.0032454) with tilt (-1.491486e-05 -0.42428149 -7.5889917e-06) triclinic box = (-8.3896813 -7.4751156 -6.0032454) to (8.3896813 7.4751156 6.0032454) with tilt (-1.491486e-05 -0.42438727 -7.5889917e-06) triclinic box = (-8.3896813 -7.4751156 -6.0032454) to (8.3896813 7.4751156 6.0032454) with tilt (-1.491486e-05 -0.42438727 -7.5908837e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190956 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020520907 estimated relative force accuracy = 6.1798102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.068468076 -3.821388 -12010.354 -8964.4446 -10301.165 0.65184128 -2735.4131 0.43130153 -88.123302 -11853.298 -8847.219 -10166.459 0.64331733 -2699.6428 0.42566152 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3917724281023051702 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3917724281023051702 8.3917724281023051702 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3917724281023051702 8.3917724281023051702 y final -7.4769788068569065231 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3917724281023051702 8.3917724281023051702 y final -7.4769788068569065231 7.4769788068569065231 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3917724281023051702 8.3917724281023051702 y final -7.4769788068569065231 7.4769788068569065231 z final -6.004741761079762874 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3917724281023051702 8.3917724281023051702 y final -7.4769788068569065231 7.4769788068569065231 z final -6.004741761079762874 6.004741761079762874 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3917724281023051702 8.3917724281023051702 y final -7.4769788068569065231 7.4769788068569065231 z final -6.004741761079762874 6.004741761079762874 xy final -1.491857804637272919e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3917724281023051702 8.3917724281023051702 y final -7.4769788068569065231 7.4769788068569065231 z final -6.004741761079762874 6.004741761079762874 xy final -1.491857804637272919e-05 xz final -0.4244930478410468 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3917724281023051702 8.3917724281023051702 y final -7.4769788068569065231 7.4769788068569065231 z final -6.004741761079762874 6.004741761079762874 xy final -1.491857804637272919e-05 xz final -0.4244930478410468 yz final -7.5927757846153531293e-06 remap Changing box ... triclinic box = (-8.3917724 -7.4751156 -6.0032454) to (8.3917724 7.4751156 6.0032454) with tilt (-1.491486e-05 -0.42438727 -7.5908837e-06) triclinic box = (-8.3917724 -7.4769788 -6.0032454) to (8.3917724 7.4769788 6.0032454) with tilt (-1.491486e-05 -0.42438727 -7.5908837e-06) triclinic box = (-8.3917724 -7.4769788 -6.0047418) to (8.3917724 7.4769788 6.0047418) with tilt (-1.491486e-05 -0.42438727 -7.5908837e-06) triclinic box = (-8.3917724 -7.4769788 -6.0047418) to (8.3917724 7.4769788 6.0047418) with tilt (-1.4918578e-05 -0.42438727 -7.5908837e-06) triclinic box = (-8.3917724 -7.4769788 -6.0047418) to (8.3917724 7.4769788 6.0047418) with tilt (-1.4918578e-05 -0.42449305 -7.5908837e-06) triclinic box = (-8.3917724 -7.4769788 -6.0047418) to (8.3917724 7.4769788 6.0047418) with tilt (-1.4918578e-05 -0.42449305 -7.5927758e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2918973 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020534814 estimated relative force accuracy = 6.1839981e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.074196234 -3.8213152 -12749.759 -9702.5376 -11039.532 0.65375984 -2737.0727 0.43072328 -88.121624 -12583.034 -9575.6601 -10895.171 0.6452108 -2701.2808 0.42509083 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3938635749819727749 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3938635749819727749 8.3938635749819727749 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3938635749819727749 8.3938635749819727749 y final -7.4788419961932781632 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3938635749819727749 8.3938635749819727749 y final -7.4788419961932781632 7.4788419961932781632 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3938635749819727749 8.3938635749819727749 y final -7.4788419961932781632 7.4788419961932781632 z final -6.0062380834722572942 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3938635749819727749 8.3938635749819727749 y final -7.4788419961932781632 7.4788419961932781632 z final -6.0062380834722572942 6.0062380834722572942 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3938635749819727749 8.3938635749819727749 y final -7.4788419961932781632 7.4788419961932781632 z final -6.0062380834722572942 6.0062380834722572942 xy final -1.4922295608806413904e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3938635749819727749 8.3938635749819727749 y final -7.4788419961932781632 7.4788419961932781632 z final -6.0062380834722572942 6.0062380834722572942 xy final -1.4922295608806413904e-05 xz final -0.42459882731970144398 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3938635749819727749 8.3938635749819727749 y final -7.4788419961932781632 7.4788419961932781632 z final -6.0062380834722572942 6.0062380834722572942 xy final -1.4922295608806413904e-05 xz final -0.42459882731970144398 yz final -7.5946678294159054368e-06 remap Changing box ... triclinic box = (-8.3938636 -7.4769788 -6.0047418) to (8.3938636 7.4769788 6.0047418) with tilt (-1.4918578e-05 -0.42449305 -7.5927758e-06) triclinic box = (-8.3938636 -7.478842 -6.0047418) to (8.3938636 7.478842 6.0047418) with tilt (-1.4918578e-05 -0.42449305 -7.5927758e-06) triclinic box = (-8.3938636 -7.478842 -6.0062381) to (8.3938636 7.478842 6.0062381) with tilt (-1.4918578e-05 -0.42449305 -7.5927758e-06) triclinic box = (-8.3938636 -7.478842 -6.0062381) to (8.3938636 7.478842 6.0062381) with tilt (-1.4922296e-05 -0.42449305 -7.5927758e-06) triclinic box = (-8.3938636 -7.478842 -6.0062381) to (8.3938636 7.478842 6.0062381) with tilt (-1.4922296e-05 -0.42459883 -7.5927758e-06) triclinic box = (-8.3938636 -7.478842 -6.0062381) to (8.3938636 7.478842 6.0062381) with tilt (-1.4922296e-05 -0.42459883 -7.5946678e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188504 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020548728 estimated relative force accuracy = 6.1881885e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.079920199 -3.8212401 -13489.38 -10440.243 -11778.203 0.65258614 -2738.5842 0.42995913 -88.119891 -13312.983 -10303.719 -11624.182 0.64405245 -2702.7725 0.42433667 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3959547218616386033 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3959547218616386033 8.3959547218616386033 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3959547218616386033 8.3959547218616386033 y final -7.4807051855296480269 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3959547218616386033 8.3959547218616386033 y final -7.4807051855296480269 7.4807051855296480269 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3959547218616386033 8.3959547218616386033 y final -7.4807051855296480269 7.4807051855296480269 z final -6.0077344058647508263 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3959547218616386033 8.3959547218616386033 y final -7.4807051855296480269 7.4807051855296480269 z final -6.0077344058647508263 6.0077344058647508263 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3959547218616386033 8.3959547218616386033 y final -7.4807051855296480269 7.4807051855296480269 z final -6.0077344058647508263 6.0077344058647508263 xy final -1.4926013171240095229e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3959547218616386033 8.3959547218616386033 y final -7.4807051855296480269 7.4807051855296480269 z final -6.0077344058647508263 6.0077344058647508263 xy final -1.4926013171240095229e-05 xz final -0.42470460679835603246 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3959547218616386033 8.3959547218616386033 y final -7.4807051855296480269 7.4807051855296480269 z final -6.0077344058647508263 6.0077344058647508263 xy final -1.4926013171240095229e-05 xz final -0.42470460679835603246 yz final -7.5965598742164568973e-06 remap Changing box ... triclinic box = (-8.3959547 -7.478842 -6.0062381) to (8.3959547 7.478842 6.0062381) with tilt (-1.4922296e-05 -0.42459883 -7.5946678e-06) triclinic box = (-8.3959547 -7.4807052 -6.0062381) to (8.3959547 7.4807052 6.0062381) with tilt (-1.4922296e-05 -0.42459883 -7.5946678e-06) triclinic box = (-8.3959547 -7.4807052 -6.0077344) to (8.3959547 7.4807052 6.0077344) with tilt (-1.4922296e-05 -0.42459883 -7.5946678e-06) triclinic box = (-8.3959547 -7.4807052 -6.0077344) to (8.3959547 7.4807052 6.0077344) with tilt (-1.4926013e-05 -0.42459883 -7.5946678e-06) triclinic box = (-8.3959547 -7.4807052 -6.0077344) to (8.3959547 7.4807052 6.0077344) with tilt (-1.4926013e-05 -0.42470461 -7.5946678e-06) triclinic box = (-8.3959547 -7.4807052 -6.0077344) to (8.3959547 7.4807052 6.0077344) with tilt (-1.4926013e-05 -0.42470461 -7.5965599e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187279 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020562651 estimated relative force accuracy = 6.1923813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.085644748 -3.8211599 -14228.288 -11177.134 -12516.2 0.65237867 -2740.0403 0.42959309 -88.118041 -14042.228 -11030.973 -12352.529 0.64384769 -2704.2095 0.42397542 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89640 ave 89640 max 89640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89640 Ave neighs/atom = 415 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.398045868741306208 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.398045868741306208 8.398045868741306208 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.398045868741306208 8.398045868741306208 y final -7.482568374866019667 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.398045868741306208 8.398045868741306208 y final -7.482568374866019667 7.482568374866019667 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.398045868741306208 8.398045868741306208 y final -7.482568374866019667 7.482568374866019667 z final -6.0092307282572452465 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.398045868741306208 8.398045868741306208 y final -7.482568374866019667 7.482568374866019667 z final -6.0092307282572452465 6.0092307282572452465 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.398045868741306208 8.398045868741306208 y final -7.482568374866019667 7.482568374866019667 z final -6.0092307282572452465 6.0092307282572452465 xy final -1.4929730733673781637e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.398045868741306208 8.398045868741306208 y final -7.482568374866019667 7.482568374866019667 z final -6.0092307282572452465 6.0092307282572452465 xy final -1.4929730733673781637e-05 xz final -0.42481038627701067645 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.398045868741306208 8.398045868741306208 y final -7.482568374866019667 7.482568374866019667 z final -6.0092307282572452465 6.0092307282572452465 xy final -1.4929730733673781637e-05 xz final -0.42481038627701067645 yz final -7.5984519190170092049e-06 remap Changing box ... triclinic box = (-8.3980459 -7.4807052 -6.0077344) to (8.3980459 7.4807052 6.0077344) with tilt (-1.4926013e-05 -0.42470461 -7.5965599e-06) triclinic box = (-8.3980459 -7.4825684 -6.0077344) to (8.3980459 7.4825684 6.0077344) with tilt (-1.4926013e-05 -0.42470461 -7.5965599e-06) triclinic box = (-8.3980459 -7.4825684 -6.0092307) to (8.3980459 7.4825684 6.0092307) with tilt (-1.4926013e-05 -0.42470461 -7.5965599e-06) triclinic box = (-8.3980459 -7.4825684 -6.0092307) to (8.3980459 7.4825684 6.0092307) with tilt (-1.4929731e-05 -0.42470461 -7.5965599e-06) triclinic box = (-8.3980459 -7.4825684 -6.0092307) to (8.3980459 7.4825684 6.0092307) with tilt (-1.4929731e-05 -0.42481039 -7.5965599e-06) triclinic box = (-8.3980459 -7.4825684 -6.0092307) to (8.3980459 7.4825684 6.0092307) with tilt (-1.4929731e-05 -0.42481039 -7.5984519e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186053 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020576582 estimated relative force accuracy = 6.1965766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.091369125 -3.8210749 -14966.458 -11913.353 -13253.438 0.6533669 -2741.5306 0.43120648 -88.116082 -14770.745 -11757.565 -13080.126 0.644823 -2705.6803 0.42556771 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89640 ave 89640 max 89640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89640 Ave neighs/atom = 415 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4001370156209720363 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4001370156209720363 8.4001370156209720363 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4001370156209720363 8.4001370156209720363 y final -7.4844315642023913071 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4001370156209720363 8.4001370156209720363 y final -7.4844315642023913071 7.4844315642023913071 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4001370156209720363 8.4001370156209720363 y final -7.4844315642023913071 7.4844315642023913071 z final -6.0107270506497405549 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4001370156209720363 8.4001370156209720363 y final -7.4844315642023913071 7.4844315642023913071 z final -6.0107270506497405549 6.0107270506497405549 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4001370156209720363 8.4001370156209720363 y final -7.4844315642023913071 7.4844315642023913071 z final -6.0107270506497405549 6.0107270506497405549 xy final -1.4933448296107466351e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4001370156209720363 8.4001370156209720363 y final -7.4844315642023913071 7.4844315642023913071 z final -6.0107270506497405549 6.0107270506497405549 xy final -1.4933448296107466351e-05 xz final -0.42491616575566537595 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4001370156209720363 8.4001370156209720363 y final -7.4844315642023913071 7.4844315642023913071 z final -6.0107270506497405549 6.0107270506497405549 xy final -1.4933448296107466351e-05 xz final -0.42491616575566537595 yz final -7.6003439638175615125e-06 remap Changing box ... triclinic box = (-8.400137 -7.4825684 -6.0092307) to (8.400137 7.4825684 6.0092307) with tilt (-1.4929731e-05 -0.42481039 -7.5984519e-06) triclinic box = (-8.400137 -7.4844316 -6.0092307) to (8.400137 7.4844316 6.0092307) with tilt (-1.4929731e-05 -0.42481039 -7.5984519e-06) triclinic box = (-8.400137 -7.4844316 -6.0107271) to (8.400137 7.4844316 6.0107271) with tilt (-1.4929731e-05 -0.42481039 -7.5984519e-06) triclinic box = (-8.400137 -7.4844316 -6.0107271) to (8.400137 7.4844316 6.0107271) with tilt (-1.4933448e-05 -0.42481039 -7.5984519e-06) triclinic box = (-8.400137 -7.4844316 -6.0107271) to (8.400137 7.4844316 6.0107271) with tilt (-1.4933448e-05 -0.42491617 -7.5984519e-06) triclinic box = (-8.400137 -7.4844316 -6.0107271) to (8.400137 7.4844316 6.0107271) with tilt (-1.4933448e-05 -0.42491617 -7.600344e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184828 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020590522 estimated relative force accuracy = 6.2007744e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.097095196 -3.8209814 -15702.359 -12648.525 -13988.931 0.65478471 -2742.1804 0.43142845 -88.113925 -15497.023 -12483.124 -13806.002 0.64622226 -2706.3216 0.42578677 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89568 ave 89568 max 89568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89568 Ave neighs/atom = 414.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4022281625006378647 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4022281625006378647 8.4022281625006378647 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4022281625006378647 8.4022281625006378647 y final -7.4862947535387611708 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4022281625006378647 8.4022281625006378647 y final -7.4862947535387611708 7.4862947535387611708 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4022281625006378647 8.4022281625006378647 y final -7.4862947535387611708 7.4862947535387611708 z final -6.0122233730422340869 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4022281625006378647 8.4022281625006378647 y final -7.4862947535387611708 7.4862947535387611708 z final -6.0122233730422340869 6.0122233730422340869 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4022281625006378647 8.4022281625006378647 y final -7.4862947535387611708 7.4862947535387611708 z final -6.0122233730422340869 6.0122233730422340869 xy final -1.4937165858541147676e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4022281625006378647 8.4022281625006378647 y final -7.4862947535387611708 7.4862947535387611708 z final -6.0122233730422340869 6.0122233730422340869 xy final -1.4937165858541147676e-05 xz final -0.42502194523431990891 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4022281625006378647 8.4022281625006378647 y final -7.4862947535387611708 7.4862947535387611708 z final -6.0122233730422340869 6.0122233730422340869 xy final -1.4937165858541147676e-05 xz final -0.42502194523431990891 yz final -7.602236008618112973e-06 remap Changing box ... triclinic box = (-8.4022282 -7.4844316 -6.0107271) to (8.4022282 7.4844316 6.0107271) with tilt (-1.4933448e-05 -0.42491617 -7.600344e-06) triclinic box = (-8.4022282 -7.4862948 -6.0107271) to (8.4022282 7.4862948 6.0107271) with tilt (-1.4933448e-05 -0.42491617 -7.600344e-06) triclinic box = (-8.4022282 -7.4862948 -6.0122234) to (8.4022282 7.4862948 6.0122234) with tilt (-1.4933448e-05 -0.42491617 -7.600344e-06) triclinic box = (-8.4022282 -7.4862948 -6.0122234) to (8.4022282 7.4862948 6.0122234) with tilt (-1.4937166e-05 -0.42491617 -7.600344e-06) triclinic box = (-8.4022282 -7.4862948 -6.0122234) to (8.4022282 7.4862948 6.0122234) with tilt (-1.4937166e-05 -0.42502195 -7.600344e-06) triclinic box = (-8.4022282 -7.4862948 -6.0122234) to (8.4022282 7.4862948 6.0122234) with tilt (-1.4937166e-05 -0.42502195 -7.602236e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183602 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020604469 estimated relative force accuracy = 6.2049747e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.10282049 -3.820887 -16439.146 -13383.386 -14724.773 0.65334484 -2743.6905 0.43020808 -88.111749 -16224.176 -13208.375 -14532.221 0.64480123 -2707.8119 0.42458236 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5294 ave 5294 max 5294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89496 ave 89496 max 89496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89496 Ave neighs/atom = 414.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4043193093803054694 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4043193093803054694 8.4043193093803054694 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4043193093803054694 8.4043193093803054694 y final -7.4881579428751328109 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4043193093803054694 8.4043193093803054694 y final -7.4881579428751328109 7.4881579428751328109 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4043193093803054694 8.4043193093803054694 y final -7.4881579428751328109 7.4881579428751328109 z final -6.0137196954347285072 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4043193093803054694 8.4043193093803054694 y final -7.4881579428751328109 7.4881579428751328109 z final -6.0137196954347285072 6.0137196954347285072 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4043193093803054694 8.4043193093803054694 y final -7.4881579428751328109 7.4881579428751328109 z final -6.0137196954347285072 6.0137196954347285072 xy final -1.494088342097483239e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4043193093803054694 8.4043193093803054694 y final -7.4881579428751328109 7.4881579428751328109 z final -6.0137196954347285072 6.0137196954347285072 xy final -1.494088342097483239e-05 xz final -0.42512772471297460841 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4043193093803054694 8.4043193093803054694 y final -7.4881579428751328109 7.4881579428751328109 z final -6.0137196954347285072 6.0137196954347285072 xy final -1.494088342097483239e-05 xz final -0.42512772471297460841 yz final -7.6041280534186652805e-06 remap Changing box ... triclinic box = (-8.4043193 -7.4862948 -6.0122234) to (8.4043193 7.4862948 6.0122234) with tilt (-1.4937166e-05 -0.42502195 -7.602236e-06) triclinic box = (-8.4043193 -7.4881579 -6.0122234) to (8.4043193 7.4881579 6.0122234) with tilt (-1.4937166e-05 -0.42502195 -7.602236e-06) triclinic box = (-8.4043193 -7.4881579 -6.0137197) to (8.4043193 7.4881579 6.0137197) with tilt (-1.4937166e-05 -0.42502195 -7.602236e-06) triclinic box = (-8.4043193 -7.4881579 -6.0137197) to (8.4043193 7.4881579 6.0137197) with tilt (-1.4940883e-05 -0.42502195 -7.602236e-06) triclinic box = (-8.4043193 -7.4881579 -6.0137197) to (8.4043193 7.4881579 6.0137197) with tilt (-1.4940883e-05 -0.42512772 -7.602236e-06) triclinic box = (-8.4043193 -7.4881579 -6.0137197) to (8.4043193 7.4881579 6.0137197) with tilt (-1.4940883e-05 -0.42512772 -7.6041281e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182377 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020618425 estimated relative force accuracy = 6.2091774e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.10854623 -3.8207871 -17175.13 -14117.388 -15459.844 0.65322831 -2745.145 0.43060721 -88.109444 -16950.536 -13932.779 -15257.68 0.64468622 -2709.2475 0.42497628 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5294 ave 5294 max 5294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89424 ave 89424 max 89424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89424 Ave neighs/atom = 414 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4064104562599712978 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4064104562599712978 8.4064104562599712978 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4064104562599712978 8.4064104562599712978 y final -7.4900211322115026746 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4064104562599712978 8.4064104562599712978 y final -7.4900211322115026746 7.4900211322115026746 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4064104562599712978 8.4064104562599712978 y final -7.4900211322115026746 7.4900211322115026746 z final -6.0152160178272220392 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4064104562599712978 8.4064104562599712978 y final -7.4900211322115026746 7.4900211322115026746 z final -6.0152160178272220392 6.0152160178272220392 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4064104562599712978 8.4064104562599712978 y final -7.4900211322115026746 7.4900211322115026746 z final -6.0152160178272220392 6.0152160178272220392 xy final -1.4944600983408513716e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4064104562599712978 8.4064104562599712978 y final -7.4900211322115026746 7.4900211322115026746 z final -6.0152160178272220392 6.0152160178272220392 xy final -1.4944600983408513716e-05 xz final -0.42523350419162919689 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4064104562599712978 8.4064104562599712978 y final -7.4900211322115026746 7.4900211322115026746 z final -6.0152160178272220392 6.0152160178272220392 xy final -1.4944600983408513716e-05 xz final -0.42523350419162919689 yz final -7.6060200982192167411e-06 remap Changing box ... triclinic box = (-8.4064105 -7.4881579 -6.0137197) to (8.4064105 7.4881579 6.0137197) with tilt (-1.4940883e-05 -0.42512772 -7.6041281e-06) triclinic box = (-8.4064105 -7.4900211 -6.0137197) to (8.4064105 7.4900211 6.0137197) with tilt (-1.4940883e-05 -0.42512772 -7.6041281e-06) triclinic box = (-8.4064105 -7.4900211 -6.015216) to (8.4064105 7.4900211 6.015216) with tilt (-1.4940883e-05 -0.42512772 -7.6041281e-06) triclinic box = (-8.4064105 -7.4900211 -6.015216) to (8.4064105 7.4900211 6.015216) with tilt (-1.4944601e-05 -0.42512772 -7.6041281e-06) triclinic box = (-8.4064105 -7.4900211 -6.015216) to (8.4064105 7.4900211 6.015216) with tilt (-1.4944601e-05 -0.4252335 -7.6041281e-06) triclinic box = (-8.4064105 -7.4900211 -6.015216) to (8.4064105 7.4900211 6.015216) with tilt (-1.4944601e-05 -0.4252335 -7.6060201e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181151 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020632389 estimated relative force accuracy = 6.2133826e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0.11427212 -3.8206821 -17910.436 -14850.296 -16194.218 0.65416392 -2746.6333 0.43097119 -88.107022 -17676.226 -14656.103 -15982.451 0.64560959 -2710.7163 0.42533549 Loop time of 3.51e-07 on 1 procs for 0 steps with 216 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5294 ave 5294 max 5294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89424 ave 89424 max 89424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89424 Ave neighs/atom = 414 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 6.4609679889861126867 found at scale 0.99950000000000005507 at step number -2 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 8.3604052249073053105 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 8.3604052249073053105 y final -7.4490309668113416919 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 8.3604052249073053105 y final -7.4490309668113416919 7.4490309668113416919 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 8.3604052249073053105 y final -7.4490309668113416919 7.4490309668113416919 z final -5.9822969251923483469 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 8.3604052249073053105 y final -7.4490309668113416919 7.4490309668113416919 z final -5.9822969251923483469 5.9822969251923483469 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 8.3604052249073053105 y final -7.4490309668113416919 7.4490309668113416919 z final -5.9822969251923483469 5.9822969251923483469 xy final -1.4862814609867475426e-05 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 8.3604052249073053105 y final -7.4490309668113416919 7.4490309668113416919 z final -5.9822969251923483469 5.9822969251923483469 xy final -1.4862814609867475426e-05 xz final -0.42290635566122730671 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3604052249073053105 8.3604052249073053105 y final -7.4490309668113416919 7.4490309668113416919 z final -5.9822969251923483469 5.9822969251923483469 xy final -1.4862814609867475426e-05 xz final -0.42290635566122730671 yz final -7.5643951126070727511e-06 remap Changing box ... triclinic box = (-8.3604052 -7.4900211 -6.015216) to (8.3604052 7.4900211 6.015216) with tilt (-1.4944601e-05 -0.4252335 -7.6060201e-06) triclinic box = (-8.3604052 -7.449031 -6.015216) to (8.3604052 7.449031 6.015216) with tilt (-1.4944601e-05 -0.4252335 -7.6060201e-06) triclinic box = (-8.3604052 -7.449031 -5.9822969) to (8.3604052 7.449031 5.9822969) with tilt (-1.4944601e-05 -0.4252335 -7.6060201e-06) triclinic box = (-8.3604052 -7.449031 -5.9822969) to (8.3604052 7.449031 5.9822969) with tilt (-1.4862815e-05 -0.4252335 -7.6060201e-06) triclinic box = (-8.3604052 -7.449031 -5.9822969) to (8.3604052 7.449031 5.9822969) with tilt (-1.4862815e-05 -0.42290636 -7.6060201e-06) triclinic box = (-8.3604052 -7.449031 -5.9822969) to (8.3604052 7.449031 5.9822969) with tilt (-1.4862815e-05 -0.42290636 -7.5643951e-06) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208123 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020327079 estimated relative force accuracy = 6.1214395e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2132 0 -3.8219028 -1579.2771 1443.2807 116.35665 0.65117224 -2713.7621 0.42935062 -88.135173 -1558.6253 1424.4073 114.83508 0.64265703 -2678.275 0.42373612 2156 0 -3.8219497 -150.76858 153.16728 12.327978 0.11775451 -271.83927 0.046261721 -88.136255 -148.79702 151.16435 12.166769 0.11621467 -268.2845 0.045656769 Loop time of 0.299807 on 1 procs for 24 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1351734882792 -88.1362547337651 -88.1362547337651 Force two-norm initial, final = 186.70591 18.569069 Force max component initial, final = 162.56396 16.164906 Final line search alpha, max atom move = 6.0412506e-09 9.765625e-08 Iterations, force evaluations = 24 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10509 | 0.10509 | 0.10509 | 0.0 | 35.05 Bond | 0.024539 | 0.024539 | 0.024539 | 0.0 | 8.18 Kspace | 0.060098 | 0.060098 | 0.060098 | 0.0 | 20.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7868e-05 | 4.7868e-05 | 4.7868e-05 | 0.0 | 0.02 Other | | 0.1089 | | | 36.33 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209729 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020298476 estimated relative force accuracy = 6.1128256e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2156 0.052652086 -3.8219497 -153.07609 147.86606 8.6417098 0.11775191 -269.64404 0.046260492 -88.136255 -151.07436 145.93246 8.5287045 0.1162121 -266.11798 0.045655556 2403 0.00080543888 -3.8220114 -2910.7352 -48.453303 -1223.8376 0.32777351 -2723.1718 0.19814817 -88.137677 -2872.6723 -47.819692 -1207.8338 0.3234873 -2687.5616 0.19555704 Loop time of 0.851272 on 1 procs for 247 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.136254683957 -88.1376737543586 -88.1376770732726 Force two-norm initial, final = 15.70657 0.22831113 Force max component initial, final = 1.214186 0.018573862 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 247 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47151 | 0.47151 | 0.47151 | 0.0 | 55.39 Bond | 0.10798 | 0.10798 | 0.10798 | 0.0 | 12.68 Kspace | 0.26536 | 0.26536 | 0.26536 | 0.0 | 31.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049445 | 0.0049445 | 0.0049445 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001475 | | | 0.17 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 10 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.3537810935422331937 variable xhi_orig string $(xhi) variable xhi_orig string 8.3537810935422331937 variable ylo_orig string $(ylo) variable ylo_orig string -7.4545308890224388776 variable yhi_orig string $(yhi) variable yhi_orig string 7.4545308890224388776 variable zlo_orig string $(zlo) variable zlo_orig string -5.9826219537031155582 variable zhi_orig string $(zhi) variable zhi_orig string 5.9826219537031155582 variable xy_orig string $(xy) variable xy_orig string -7.503307220652033416e-06 variable xz_orig string $(xz) variable xz_orig string -0.45502860011130069617 variable yz_orig string $(yz) variable yz_orig string -3.3648787026596779368e-06 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120121880745223564 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120121880745223564 8.3120121880745223564 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120121880745223564 8.3120121880745223564 y final -7.4172582345773268031 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120121880745223564 8.3120121880745223564 y final -7.4172582345773268031 7.4172582345773268031 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120121880745223564 8.3120121880745223564 y final -7.4172582345773268031 7.4172582345773268031 z final -5.9527088439345998694 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120121880745223564 8.3120121880745223564 y final -7.4172582345773268031 7.4172582345773268031 z final -5.9527088439345998694 5.9527088439345998694 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120121880745223564 8.3120121880745223564 y final -7.4172582345773268031 7.4172582345773268031 z final -5.9527088439345998694 5.9527088439345998694 xy final -7.4657906845487734141e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120121880745223564 8.3120121880745223564 y final -7.4172582345773268031 7.4172582345773268031 z final -5.9527088439345998694 5.9527088439345998694 xy final -7.4657906845487734141e-06 xz final -0.4527534571107442174 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120121880745223564 8.3120121880745223564 y final -7.4172582345773268031 7.4172582345773268031 z final -5.9527088439345998694 5.9527088439345998694 xy final -7.4657906845487734141e-06 xz final -0.4527534571107442174 yz final -3.3480543091463795026e-06 remap Changing box ... triclinic box = (-8.3120122 -7.4545309 -5.982622) to (8.3120122 7.4545309 5.982622) with tilt (-7.5033072e-06 -0.4550286 -3.3648787e-06) triclinic box = (-8.3120122 -7.4172582 -5.982622) to (8.3120122 7.4172582 5.982622) with tilt (-7.5033072e-06 -0.4550286 -3.3648787e-06) triclinic box = (-8.3120122 -7.4172582 -5.9527088) to (8.3120122 7.4172582 5.9527088) with tilt (-7.5033072e-06 -0.4550286 -3.3648787e-06) triclinic box = (-8.3120122 -7.4172582 -5.9527088) to (8.3120122 7.4172582 5.9527088) with tilt (-7.4657907e-06 -0.4550286 -3.3648787e-06) triclinic box = (-8.3120122 -7.4172582 -5.9527088) to (8.3120122 7.4172582 5.9527088) with tilt (-7.4657907e-06 -0.45275346 -3.3648787e-06) triclinic box = (-8.3120122 -7.4172582 -5.9527088) to (8.3120122 7.4172582 5.9527088) with tilt (-7.4657907e-06 -0.45275346 -3.3480543e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29234258 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020024922 estimated relative force accuracy = 6.0304458e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.11514302 -3.8212744 12233.685 15062.301 13905.992 0.32544856 -2699.6438 0.1972552 -88.120681 12073.709 14865.335 13724.147 0.32119276 -2664.3413 0.19467574 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92088 ave 92088 max 92088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92088 Ave neighs/atom = 426.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13554.39706515600119 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141006333479072765 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141006333479072765 8.3141006333479072765 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141006333479072765 8.3141006333479072765 y final -7.4191218672995820071 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141006333479072765 8.3141006333479072765 y final -7.4191218672995820071 7.4191218672995820071 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141006333479072765 8.3141006333479072765 y final -7.4191218672995820071 7.4191218672995820071 z final -5.9542044994230254318 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141006333479072765 8.3141006333479072765 y final -7.4191218672995820071 7.4191218672995820071 z final -5.9542044994230254318 5.9542044994230254318 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141006333479072765 8.3141006333479072765 y final -7.4191218672995820071 7.4191218672995820071 z final -5.9542044994230254318 5.9542044994230254318 xy final -7.4676665113539359483e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141006333479072765 8.3141006333479072765 y final -7.4191218672995820071 7.4191218672995820071 z final -5.9542044994230254318 5.9542044994230254318 xy final -7.4676665113539359483e-06 xz final -0.4528672142607719775 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141006333479072765 8.3141006333479072765 y final -7.4191218672995820071 7.4191218672995820071 z final -5.9542044994230254318 5.9542044994230254318 xy final -7.4676665113539359483e-06 xz final -0.4528672142607719775 yz final -3.3488955288220443185e-06 remap Changing box ... triclinic box = (-8.3141006 -7.4172582 -5.9527088) to (8.3141006 7.4172582 5.9527088) with tilt (-7.4657907e-06 -0.45275346 -3.3480543e-06) triclinic box = (-8.3141006 -7.4191219 -5.9527088) to (8.3141006 7.4191219 5.9527088) with tilt (-7.4657907e-06 -0.45275346 -3.3480543e-06) triclinic box = (-8.3141006 -7.4191219 -5.9542045) to (8.3141006 7.4191219 5.9542045) with tilt (-7.4657907e-06 -0.45275346 -3.3480543e-06) triclinic box = (-8.3141006 -7.4191219 -5.9542045) to (8.3141006 7.4191219 5.9542045) with tilt (-7.4676665e-06 -0.45275346 -3.3480543e-06) triclinic box = (-8.3141006 -7.4191219 -5.9542045) to (8.3141006 7.4191219 5.9542045) with tilt (-7.4676665e-06 -0.45286721 -3.3480543e-06) triclinic box = (-8.3141006 -7.4191219 -5.9542045) to (8.3141006 7.4191219 5.9542045) with tilt (-7.4676665e-06 -0.45286721 -3.3488955e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29233031 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020038522 estimated relative force accuracy = 6.0345414e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.10939727 -3.8213602 11468.66 14299.226 13141.892 0.32433532 -2701.1342 0.195046 -88.122661 11318.687 14112.239 12970.039 0.32009408 -2665.8122 0.19249543 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92016 ave 92016 max 92016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92016 Ave neighs/atom = 426 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12800.321470529974249 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.316189078621293973 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.316189078621293973 8.316189078621293973 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.316189078621293973 8.316189078621293973 y final -7.4209855000218380994 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.316189078621293973 8.316189078621293973 y final -7.4209855000218380994 7.4209855000218380994 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.316189078621293973 8.316189078621293973 y final -7.4209855000218380994 7.4209855000218380994 z final -5.9557001549114518824 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.316189078621293973 8.316189078621293973 y final -7.4209855000218380994 7.4209855000218380994 z final -5.9557001549114518824 5.9557001549114518824 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.316189078621293973 8.316189078621293973 y final -7.4209855000218380994 7.4209855000218380994 z final -5.9557001549114518824 5.9557001549114518824 xy final -7.4695423381590993295e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.316189078621293973 8.316189078621293973 y final -7.4209855000218380994 7.4209855000218380994 z final -5.9557001549114518824 5.9557001549114518824 xy final -7.4695423381590993295e-06 xz final -0.45298097141079984862 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.316189078621293973 8.316189078621293973 y final -7.4209855000218380994 7.4209855000218380994 z final -5.9557001549114518824 5.9557001549114518824 xy final -7.4695423381590993295e-06 xz final -0.45298097141079984862 yz final -3.3497367484977095578e-06 remap Changing box ... triclinic box = (-8.3161891 -7.4191219 -5.9542045) to (8.3161891 7.4191219 5.9542045) with tilt (-7.4676665e-06 -0.45286721 -3.3488955e-06) triclinic box = (-8.3161891 -7.4209855 -5.9542045) to (8.3161891 7.4209855 5.9542045) with tilt (-7.4676665e-06 -0.45286721 -3.3488955e-06) triclinic box = (-8.3161891 -7.4209855 -5.9557002) to (8.3161891 7.4209855 5.9557002) with tilt (-7.4676665e-06 -0.45286721 -3.3488955e-06) triclinic box = (-8.3161891 -7.4209855 -5.9557002) to (8.3161891 7.4209855 5.9557002) with tilt (-7.4695423e-06 -0.45286721 -3.3488955e-06) triclinic box = (-8.3161891 -7.4209855 -5.9557002) to (8.3161891 7.4209855 5.9557002) with tilt (-7.4695423e-06 -0.45298097 -3.3488955e-06) triclinic box = (-8.3161891 -7.4209855 -5.9557002) to (8.3161891 7.4209855 5.9557002) with tilt (-7.4695423e-06 -0.45298097 -3.3497367e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29231804 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002005213 estimated relative force accuracy = 6.0386395e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.10365085 -3.8214403 10704.458 13537.084 12378.627 0.3249073 -2702.6449 0.19762439 -88.124508 10564.478 13360.063 12216.755 0.32065858 -2667.3031 0.1950401 Loop time of 3.3e-07 on 1 procs for 0 steps with 216 atoms 303.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91944 ave 91944 max 91944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91944 Ave neighs/atom = 425.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12047.098716368451278 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3182775238946788932 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3182775238946788932 8.3182775238946788932 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3182775238946788932 8.3182775238946788932 y final -7.4228491327440933034 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3182775238946788932 8.3182775238946788932 y final -7.4228491327440933034 7.4228491327440933034 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3182775238946788932 8.3182775238946788932 y final -7.4228491327440933034 7.4228491327440933034 z final -5.9571958103998774448 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3182775238946788932 8.3182775238946788932 y final -7.4228491327440933034 7.4228491327440933034 z final -5.9571958103998774448 5.9571958103998774448 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3182775238946788932 8.3182775238946788932 y final -7.4228491327440933034 7.4228491327440933034 z final -5.9571958103998774448 5.9571958103998774448 xy final -7.4714181649642627108e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3182775238946788932 8.3182775238946788932 y final -7.4228491327440933034 7.4228491327440933034 z final -5.9571958103998774448 5.9571958103998774448 xy final -7.4714181649642627108e-06 xz final -0.45309472856082766423 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3182775238946788932 8.3182775238946788932 y final -7.4228491327440933034 7.4228491327440933034 z final -5.9571958103998774448 5.9571958103998774448 xy final -7.4714181649642627108e-06 xz final -0.45309472856082766423 yz final -3.3505779681733743736e-06 remap Changing box ... triclinic box = (-8.3182775 -7.4209855 -5.9557002) to (8.3182775 7.4209855 5.9557002) with tilt (-7.4695423e-06 -0.45298097 -3.3497367e-06) triclinic box = (-8.3182775 -7.4228491 -5.9557002) to (8.3182775 7.4228491 5.9557002) with tilt (-7.4695423e-06 -0.45298097 -3.3497367e-06) triclinic box = (-8.3182775 -7.4228491 -5.9571958) to (8.3182775 7.4228491 5.9571958) with tilt (-7.4695423e-06 -0.45298097 -3.3497367e-06) triclinic box = (-8.3182775 -7.4228491 -5.9571958) to (8.3182775 7.4228491 5.9571958) with tilt (-7.4714182e-06 -0.45298097 -3.3497367e-06) triclinic box = (-8.3182775 -7.4228491 -5.9571958) to (8.3182775 7.4228491 5.9571958) with tilt (-7.4714182e-06 -0.45309473 -3.3497367e-06) triclinic box = (-8.3182775 -7.4228491 -5.9571958) to (8.3182775 7.4228491 5.9571958) with tilt (-7.4714182e-06 -0.45309473 -3.350578e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29230577 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020065747 estimated relative force accuracy = 6.04274e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.097903627 -3.8215159 9940.9453 12775.612 11616.075 0.32594691 -2704.1933 0.19787646 -88.12625 9810.9502 12608.549 11464.175 0.32168459 -2668.8313 0.19528888 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91800 ave 91800 max 91800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91800 Ave neighs/atom = 425 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11294.558017620453029 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3203659691680638133 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3203659691680638133 8.3203659691680638133 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3203659691680638133 8.3203659691680638133 y final -7.4247127654663493956 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3203659691680638133 8.3203659691680638133 y final -7.4247127654663493956 7.4247127654663493956 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3203659691680638133 8.3203659691680638133 y final -7.4247127654663493956 7.4247127654663493956 z final -5.9586914658883030071 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3203659691680638133 8.3203659691680638133 y final -7.4247127654663493956 7.4247127654663493956 z final -5.9586914658883030071 5.9586914658883030071 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3203659691680638133 8.3203659691680638133 y final -7.4247127654663493956 7.4247127654663493956 z final -5.9586914658883030071 5.9586914658883030071 xy final -7.473293991769425245e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3203659691680638133 8.3203659691680638133 y final -7.4247127654663493956 7.4247127654663493956 z final -5.9586914658883030071 5.9586914658883030071 xy final -7.473293991769425245e-06 xz final -0.45320848571085547984 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3203659691680638133 8.3203659691680638133 y final -7.4247127654663493956 7.4247127654663493956 z final -5.9586914658883030071 5.9586914658883030071 xy final -7.473293991769425245e-06 xz final -0.45320848571085547984 yz final -3.3514191878490391895e-06 remap Changing box ... triclinic box = (-8.320366 -7.4228491 -5.9571958) to (8.320366 7.4228491 5.9571958) with tilt (-7.4714182e-06 -0.45309473 -3.350578e-06) triclinic box = (-8.320366 -7.4247128 -5.9571958) to (8.320366 7.4247128 5.9571958) with tilt (-7.4714182e-06 -0.45309473 -3.350578e-06) triclinic box = (-8.320366 -7.4247128 -5.9586915) to (8.320366 7.4247128 5.9586915) with tilt (-7.4714182e-06 -0.45309473 -3.350578e-06) triclinic box = (-8.320366 -7.4247128 -5.9586915) to (8.320366 7.4247128 5.9586915) with tilt (-7.473294e-06 -0.45309473 -3.350578e-06) triclinic box = (-8.320366 -7.4247128 -5.9586915) to (8.320366 7.4247128 5.9586915) with tilt (-7.473294e-06 -0.45320849 -3.350578e-06) triclinic box = (-8.320366 -7.4247128 -5.9586915) to (8.320366 7.4247128 5.9586915) with tilt (-7.473294e-06 -0.45320849 -3.3514192e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2922935 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020079371 estimated relative force accuracy = 6.0468429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.092156662 -3.8215876 9178.176 12014.765 10854.225 0.32567588 -2705.678 0.19587719 -88.127903 9058.1554 11857.651 10712.287 0.3214171 -2670.2965 0.19331575 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10542.697714297648417 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3224544144414487334 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3224544144414487334 8.3224544144414487334 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3224544144414487334 8.3224544144414487334 y final -7.4265763981886045997 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3224544144414487334 8.3224544144414487334 y final -7.4265763981886045997 7.4265763981886045997 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3224544144414487334 8.3224544144414487334 y final -7.4265763981886045997 7.4265763981886045997 z final -5.9601871213767285695 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3224544144414487334 8.3224544144414487334 y final -7.4265763981886045997 7.4265763981886045997 z final -5.9601871213767285695 5.9601871213767285695 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3224544144414487334 8.3224544144414487334 y final -7.4265763981886045997 7.4265763981886045997 z final -5.9601871213767285695 5.9601871213767285695 xy final -7.4751698185745877793e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3224544144414487334 8.3224544144414487334 y final -7.4265763981886045997 7.4265763981886045997 z final -5.9601871213767285695 5.9601871213767285695 xy final -7.4751698185745877793e-06 xz final -0.45332224286088329546 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3224544144414487334 8.3224544144414487334 y final -7.4265763981886045997 7.4265763981886045997 z final -5.9601871213767285695 5.9601871213767285695 xy final -7.4751698185745877793e-06 xz final -0.45332224286088329546 yz final -3.3522604075247040053e-06 remap Changing box ... triclinic box = (-8.3224544 -7.4247128 -5.9586915) to (8.3224544 7.4247128 5.9586915) with tilt (-7.473294e-06 -0.45320849 -3.3514192e-06) triclinic box = (-8.3224544 -7.4265764 -5.9586915) to (8.3224544 7.4265764 5.9586915) with tilt (-7.473294e-06 -0.45320849 -3.3514192e-06) triclinic box = (-8.3224544 -7.4265764 -5.9601871) to (8.3224544 7.4265764 5.9601871) with tilt (-7.473294e-06 -0.45320849 -3.3514192e-06) triclinic box = (-8.3224544 -7.4265764 -5.9601871) to (8.3224544 7.4265764 5.9601871) with tilt (-7.4751698e-06 -0.45320849 -3.3514192e-06) triclinic box = (-8.3224544 -7.4265764 -5.9601871) to (8.3224544 7.4265764 5.9601871) with tilt (-7.4751698e-06 -0.45332224 -3.3514192e-06) triclinic box = (-8.3224544 -7.4265764 -5.9601871) to (8.3224544 7.4265764 5.9601871) with tilt (-7.4751698e-06 -0.45332224 -3.3522604e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29228123 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020093004 estimated relative force accuracy = 6.0509484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.086412407 -3.8216442 8419.1358 11255.451 10095.416 0.32636451 -2706.0453 0.19530457 -88.129209 8309.041 11108.267 9963.4012 0.32209673 -2670.6591 0.19275062 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9793.5696976322014962 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245428597148354299 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245428597148354299 8.3245428597148354299 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245428597148354299 8.3245428597148354299 y final -7.4284400309108606919 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245428597148354299 8.3245428597148354299 y final -7.4284400309108606919 7.4284400309108606919 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245428597148354299 8.3245428597148354299 y final -7.4284400309108606919 7.4284400309108606919 z final -5.9616827768651550201 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245428597148354299 8.3245428597148354299 y final -7.4284400309108606919 7.4284400309108606919 z final -5.9616827768651550201 5.9616827768651550201 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245428597148354299 8.3245428597148354299 y final -7.4284400309108606919 7.4284400309108606919 z final -5.9616827768651550201 5.9616827768651550201 xy final -7.4770456453797520075e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245428597148354299 8.3245428597148354299 y final -7.4284400309108606919 7.4284400309108606919 z final -5.9616827768651550201 5.9616827768651550201 xy final -7.4770456453797520075e-06 xz final -0.45343600001091116658 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245428597148354299 8.3245428597148354299 y final -7.4284400309108606919 7.4284400309108606919 z final -5.9616827768651550201 5.9616827768651550201 xy final -7.4770456453797520075e-06 xz final -0.45343600001091116658 yz final -3.3531016272003692446e-06 remap Changing box ... triclinic box = (-8.3245429 -7.4265764 -5.9601871) to (8.3245429 7.4265764 5.9601871) with tilt (-7.4751698e-06 -0.45332224 -3.3522604e-06) triclinic box = (-8.3245429 -7.42844 -5.9601871) to (8.3245429 7.42844 5.9601871) with tilt (-7.4751698e-06 -0.45332224 -3.3522604e-06) triclinic box = (-8.3245429 -7.42844 -5.9616828) to (8.3245429 7.42844 5.9616828) with tilt (-7.4751698e-06 -0.45332224 -3.3522604e-06) triclinic box = (-8.3245429 -7.42844 -5.9616828) to (8.3245429 7.42844 5.9616828) with tilt (-7.4770456e-06 -0.45332224 -3.3522604e-06) triclinic box = (-8.3245429 -7.42844 -5.9616828) to (8.3245429 7.42844 5.9616828) with tilt (-7.4770456e-06 -0.453436 -3.3522604e-06) triclinic box = (-8.3245429 -7.42844 -5.9616828) to (8.3245429 7.42844 5.9616828) with tilt (-7.4770456e-06 -0.453436 -3.3531016e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29226897 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020106644 estimated relative force accuracy = 6.0550563e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.080664288 -3.8216934 7661.9598 10496.363 9337.4159 0.32560017 -2704.7309 0.19881105 -88.130344 7561.7664 10359.105 9215.313 0.32134239 -2669.3618 0.19621125 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9045.3947952044545673 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266313049882203501 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266313049882203501 8.3266313049882203501 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266313049882203501 8.3266313049882203501 y final -7.4303036636331158959 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266313049882203501 8.3266313049882203501 y final -7.4303036636331158959 7.4303036636331158959 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266313049882203501 8.3266313049882203501 y final -7.4303036636331158959 7.4303036636331158959 z final -5.9631784323535805825 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266313049882203501 8.3266313049882203501 y final -7.4303036636331158959 7.4303036636331158959 z final -5.9631784323535805825 5.9631784323535805825 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266313049882203501 8.3266313049882203501 y final -7.4303036636331158959 7.4303036636331158959 z final -5.9631784323535805825 5.9631784323535805825 xy final -7.4789214721849145418e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266313049882203501 8.3266313049882203501 y final -7.4303036636331158959 7.4303036636331158959 z final -5.9631784323535805825 5.9631784323535805825 xy final -7.4789214721849145418e-06 xz final -0.45354975716093898219 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266313049882203501 8.3266313049882203501 y final -7.4303036636331158959 7.4303036636331158959 z final -5.9631784323535805825 5.9631784323535805825 xy final -7.4789214721849145418e-06 xz final -0.45354975716093898219 yz final -3.3539428468760340605e-06 remap Changing box ... triclinic box = (-8.3266313 -7.42844 -5.9616828) to (8.3266313 7.42844 5.9616828) with tilt (-7.4770456e-06 -0.453436 -3.3531016e-06) triclinic box = (-8.3266313 -7.4303037 -5.9616828) to (8.3266313 7.4303037 5.9616828) with tilt (-7.4770456e-06 -0.453436 -3.3531016e-06) triclinic box = (-8.3266313 -7.4303037 -5.9631784) to (8.3266313 7.4303037 5.9631784) with tilt (-7.4770456e-06 -0.453436 -3.3531016e-06) triclinic box = (-8.3266313 -7.4303037 -5.9631784) to (8.3266313 7.4303037 5.9631784) with tilt (-7.4789215e-06 -0.453436 -3.3531016e-06) triclinic box = (-8.3266313 -7.4303037 -5.9631784) to (8.3266313 7.4303037 5.9631784) with tilt (-7.4789215e-06 -0.45354976 -3.3531016e-06) triclinic box = (-8.3266313 -7.4303037 -5.9631784) to (8.3266313 7.4303037 5.9631784) with tilt (-7.4789215e-06 -0.45354976 -3.3539428e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2922567 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020120293 estimated relative force accuracy = 6.0591666e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.074915708 -3.8217482 6901.92 9737.8868 8578.341 0.32534265 -2706.2831 0.19642641 -88.131607 6811.6654 9610.5471 8466.1643 0.32108823 -2670.8937 0.19385779 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8296.1256031438824721 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287197502616070466 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287197502616070466 8.3287197502616070466 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287197502616070466 8.3287197502616070466 y final -7.4321672963553711 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287197502616070466 8.3287197502616070466 y final -7.4321672963553711 7.4321672963553711 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287197502616070466 8.3287197502616070466 y final -7.4321672963553711 7.4321672963553711 z final -5.9646740878420061449 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287197502616070466 8.3287197502616070466 y final -7.4321672963553711 7.4321672963553711 z final -5.9646740878420061449 5.9646740878420061449 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287197502616070466 8.3287197502616070466 y final -7.4321672963553711 7.4321672963553711 z final -5.9646740878420061449 5.9646740878420061449 xy final -7.480797298990077076e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287197502616070466 8.3287197502616070466 y final -7.4321672963553711 7.4321672963553711 z final -5.9646740878420061449 5.9646740878420061449 xy final -7.480797298990077076e-06 xz final -0.4536635143109667978 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287197502616070466 8.3287197502616070466 y final -7.4321672963553711 7.4321672963553711 z final -5.9646740878420061449 5.9646740878420061449 xy final -7.480797298990077076e-06 xz final -0.4536635143109667978 yz final -3.3547840665516988763e-06 remap Changing box ... triclinic box = (-8.3287198 -7.4303037 -5.9631784) to (8.3287198 7.4303037 5.9631784) with tilt (-7.4789215e-06 -0.45354976 -3.3539428e-06) triclinic box = (-8.3287198 -7.4321673 -5.9631784) to (8.3287198 7.4321673 5.9631784) with tilt (-7.4789215e-06 -0.45354976 -3.3539428e-06) triclinic box = (-8.3287198 -7.4321673 -5.9646741) to (8.3287198 7.4321673 5.9646741) with tilt (-7.4789215e-06 -0.45354976 -3.3539428e-06) triclinic box = (-8.3287198 -7.4321673 -5.9646741) to (8.3287198 7.4321673 5.9646741) with tilt (-7.4807973e-06 -0.45354976 -3.3539428e-06) triclinic box = (-8.3287198 -7.4321673 -5.9646741) to (8.3287198 7.4321673 5.9646741) with tilt (-7.4807973e-06 -0.45366351 -3.3539428e-06) triclinic box = (-8.3287198 -7.4321673 -5.9646741) to (8.3287198 7.4321673 5.9646741) with tilt (-7.4807973e-06 -0.45366351 -3.3547841e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29224443 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020133951 estimated relative force accuracy = 6.0632794e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.069167116 -3.8217987 6142.2507 8980.2595 7819.6107 0.32576361 -2707.7953 0.19668224 -88.132773 6061.9302 8862.827 7717.3557 0.32150368 -2672.3862 0.19411028 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7547.3709676600710736 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3308081955349919667 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3308081955349919667 8.3308081955349919667 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3308081955349919667 8.3308081955349919667 y final -7.4340309290776271922 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3308081955349919667 8.3308081955349919667 y final -7.4340309290776271922 7.4340309290776271922 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3308081955349919667 8.3308081955349919667 y final -7.4340309290776271922 7.4340309290776271922 z final -5.9661697433304317073 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3308081955349919667 8.3308081955349919667 y final -7.4340309290776271922 7.4340309290776271922 z final -5.9661697433304317073 5.9661697433304317073 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3308081955349919667 8.3308081955349919667 y final -7.4340309290776271922 7.4340309290776271922 z final -5.9661697433304317073 5.9661697433304317073 xy final -7.4826731257952404573e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3308081955349919667 8.3308081955349919667 y final -7.4340309290776271922 7.4340309290776271922 z final -5.9661697433304317073 5.9661697433304317073 xy final -7.4826731257952404573e-06 xz final -0.45377727146099461342 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3308081955349919667 8.3308081955349919667 y final -7.4340309290776271922 7.4340309290776271922 z final -5.9661697433304317073 5.9661697433304317073 xy final -7.4826731257952404573e-06 xz final -0.45377727146099461342 yz final -3.3556252862273636921e-06 remap Changing box ... triclinic box = (-8.3308082 -7.4321673 -5.9646741) to (8.3308082 7.4321673 5.9646741) with tilt (-7.4807973e-06 -0.45366351 -3.3547841e-06) triclinic box = (-8.3308082 -7.4340309 -5.9646741) to (8.3308082 7.4340309 5.9646741) with tilt (-7.4807973e-06 -0.45366351 -3.3547841e-06) triclinic box = (-8.3308082 -7.4340309 -5.9661697) to (8.3308082 7.4340309 5.9661697) with tilt (-7.4807973e-06 -0.45366351 -3.3547841e-06) triclinic box = (-8.3308082 -7.4340309 -5.9661697) to (8.3308082 7.4340309 5.9661697) with tilt (-7.4826731e-06 -0.45366351 -3.3547841e-06) triclinic box = (-8.3308082 -7.4340309 -5.9661697) to (8.3308082 7.4340309 5.9661697) with tilt (-7.4826731e-06 -0.45377727 -3.3547841e-06) triclinic box = (-8.3308082 -7.4340309 -5.9661697) to (8.3308082 7.4340309 5.9661697) with tilt (-7.4826731e-06 -0.45377727 -3.3556253e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29223217 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020147616 estimated relative force accuracy = 6.0673947e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.063418087 -3.821846 5383.1996 8223.1311 7061.5157 0.32570182 -2709.3366 0.19830402 -88.133863 5312.8049 8115.5994 6969.1742 0.32144271 -2673.9073 0.19571085 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6799.1928193531048237 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328966408083786632 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328966408083786632 8.3328966408083786632 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328966408083786632 8.3328966408083786632 y final -7.4358945617998832844 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328966408083786632 8.3328966408083786632 y final -7.4358945617998832844 7.4358945617998832844 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328966408083786632 8.3328966408083786632 y final -7.4358945617998832844 7.4358945617998832844 z final -5.9676653988188581579 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328966408083786632 8.3328966408083786632 y final -7.4358945617998832844 7.4358945617998832844 z final -5.9676653988188581579 5.9676653988188581579 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328966408083786632 8.3328966408083786632 y final -7.4358945617998832844 7.4358945617998832844 z final -5.9676653988188581579 5.9676653988188581579 xy final -7.4845489526004038385e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328966408083786632 8.3328966408083786632 y final -7.4358945617998832844 7.4358945617998832844 z final -5.9676653988188581579 5.9676653988188581579 xy final -7.4845489526004038385e-06 xz final -0.45389102861102248454 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328966408083786632 8.3328966408083786632 y final -7.4358945617998832844 7.4358945617998832844 z final -5.9676653988188581579 5.9676653988188581579 xy final -7.4845489526004038385e-06 xz final -0.45389102861102248454 yz final -3.3564665059030289315e-06 remap Changing box ... triclinic box = (-8.3328966 -7.4340309 -5.9661697) to (8.3328966 7.4340309 5.9661697) with tilt (-7.4826731e-06 -0.45377727 -3.3556253e-06) triclinic box = (-8.3328966 -7.4358946 -5.9661697) to (8.3328966 7.4358946 5.9661697) with tilt (-7.4826731e-06 -0.45377727 -3.3556253e-06) triclinic box = (-8.3328966 -7.4358946 -5.9676654) to (8.3328966 7.4358946 5.9676654) with tilt (-7.4826731e-06 -0.45377727 -3.3556253e-06) triclinic box = (-8.3328966 -7.4358946 -5.9676654) to (8.3328966 7.4358946 5.9676654) with tilt (-7.484549e-06 -0.45377727 -3.3556253e-06) triclinic box = (-8.3328966 -7.4358946 -5.9676654) to (8.3328966 7.4358946 5.9676654) with tilt (-7.484549e-06 -0.45389103 -3.3556253e-06) triclinic box = (-8.3328966 -7.4358946 -5.9676654) to (8.3328966 7.4358946 5.9676654) with tilt (-7.484549e-06 -0.45389103 -3.3564665e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2922199 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002016129 estimated relative force accuracy = 6.0715125e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.057668956 -3.8218877 4624.9018 7466.9473 6304.1479 0.32498559 -2710.8358 0.1958428 -88.134824 4564.4232 7369.304 6221.7102 0.32073584 -2675.3869 0.19328181 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6051.8124716467436883 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349850860817635834 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349850860817635834 8.3349850860817635834 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349850860817635834 8.3349850860817635834 y final -7.4377581945221384885 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349850860817635834 8.3349850860817635834 y final -7.4377581945221384885 7.4377581945221384885 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349850860817635834 8.3349850860817635834 y final -7.4377581945221384885 7.4377581945221384885 z final -5.9691610543072837203 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349850860817635834 8.3349850860817635834 y final -7.4377581945221384885 7.4377581945221384885 z final -5.9691610543072837203 5.9691610543072837203 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349850860817635834 8.3349850860817635834 y final -7.4377581945221384885 7.4377581945221384885 z final -5.9691610543072837203 5.9691610543072837203 xy final -7.4864247794055663727e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349850860817635834 8.3349850860817635834 y final -7.4377581945221384885 7.4377581945221384885 z final -5.9691610543072837203 5.9691610543072837203 xy final -7.4864247794055663727e-06 xz final -0.45400478576105030015 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349850860817635834 8.3349850860817635834 y final -7.4377581945221384885 7.4377581945221384885 z final -5.9691610543072837203 5.9691610543072837203 xy final -7.4864247794055663727e-06 xz final -0.45400478576105030015 yz final -3.3573077255786937473e-06 remap Changing box ... triclinic box = (-8.3349851 -7.4358946 -5.9676654) to (8.3349851 7.4358946 5.9676654) with tilt (-7.484549e-06 -0.45389103 -3.3564665e-06) triclinic box = (-8.3349851 -7.4377582 -5.9676654) to (8.3349851 7.4377582 5.9676654) with tilt (-7.484549e-06 -0.45389103 -3.3564665e-06) triclinic box = (-8.3349851 -7.4377582 -5.9691611) to (8.3349851 7.4377582 5.9691611) with tilt (-7.484549e-06 -0.45389103 -3.3564665e-06) triclinic box = (-8.3349851 -7.4377582 -5.9691611) to (8.3349851 7.4377582 5.9691611) with tilt (-7.4864248e-06 -0.45389103 -3.3564665e-06) triclinic box = (-8.3349851 -7.4377582 -5.9691611) to (8.3349851 7.4377582 5.9691611) with tilt (-7.4864248e-06 -0.45400479 -3.3564665e-06) triclinic box = (-8.3349851 -7.4377582 -5.9691611) to (8.3349851 7.4377582 5.9691611) with tilt (-7.4864248e-06 -0.45400479 -3.3573077e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220764 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020174971 estimated relative force accuracy = 6.0756327e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.051918806 -3.8219247 3867.3966 6711.373 5547.5981 0.32528201 -2712.3767 0.19634999 -88.135677 3816.8237 6623.6101 5475.0536 0.32102839 -2676.9077 0.19378237 Loop time of 4.7e-07 on 1 procs for 0 steps with 216 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5305.16247375261446 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370735313551485035 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370735313551485035 8.3370735313551485035 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370735313551485035 8.3370735313551485035 y final -7.4396218272443936925 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370735313551485035 8.3370735313551485035 y final -7.4396218272443936925 7.4396218272443936925 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370735313551485035 8.3370735313551485035 y final -7.4396218272443936925 7.4396218272443936925 z final -5.9706567097957092827 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370735313551485035 8.3370735313551485035 y final -7.4396218272443936925 7.4396218272443936925 z final -5.9706567097957092827 5.9706567097957092827 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370735313551485035 8.3370735313551485035 y final -7.4396218272443936925 7.4396218272443936925 z final -5.9706567097957092827 5.9706567097957092827 xy final -7.488300606210729754e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370735313551485035 8.3370735313551485035 y final -7.4396218272443936925 7.4396218272443936925 z final -5.9706567097957092827 5.9706567097957092827 xy final -7.488300606210729754e-06 xz final -0.45411854291107811576 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370735313551485035 8.3370735313551485035 y final -7.4396218272443936925 7.4396218272443936925 z final -5.9706567097957092827 5.9706567097957092827 xy final -7.488300606210729754e-06 xz final -0.45411854291107811576 yz final -3.3581489452543585631e-06 remap Changing box ... triclinic box = (-8.3370735 -7.4377582 -5.9691611) to (8.3370735 7.4377582 5.9691611) with tilt (-7.4864248e-06 -0.45400479 -3.3573077e-06) triclinic box = (-8.3370735 -7.4396218 -5.9691611) to (8.3370735 7.4396218 5.9691611) with tilt (-7.4864248e-06 -0.45400479 -3.3573077e-06) triclinic box = (-8.3370735 -7.4396218 -5.9706567) to (8.3370735 7.4396218 5.9706567) with tilt (-7.4864248e-06 -0.45400479 -3.3573077e-06) triclinic box = (-8.3370735 -7.4396218 -5.9706567) to (8.3370735 7.4396218 5.9706567) with tilt (-7.4883006e-06 -0.45400479 -3.3573077e-06) triclinic box = (-8.3370735 -7.4396218 -5.9706567) to (8.3370735 7.4396218 5.9706567) with tilt (-7.4883006e-06 -0.45411854 -3.3573077e-06) triclinic box = (-8.3370735 -7.4396218 -5.9706567) to (8.3370735 7.4396218 5.9706567) with tilt (-7.4883006e-06 -0.45411854 -3.3581489e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29219537 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020188661 estimated relative force accuracy = 6.0797554e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.046169102 -3.8219567 3110.602 5956.6618 4791.7587 0.32589919 -2713.9162 0.1985544 -88.136415 3069.9255 5878.7682 4729.0982 0.3216375 -2678.4271 0.19595795 Loop time of 3.5e-07 on 1 procs for 0 steps with 216 atoms 285.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4559.2639560336419891 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391619766285334236 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391619766285334236 8.3391619766285334236 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391619766285334236 8.3391619766285334236 y final -7.4414854599666497847 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391619766285334236 8.3391619766285334236 y final -7.4414854599666497847 7.4414854599666497847 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391619766285334236 8.3391619766285334236 y final -7.4414854599666497847 7.4414854599666497847 z final -5.9721523652841348451 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391619766285334236 8.3391619766285334236 y final -7.4414854599666497847 7.4414854599666497847 z final -5.9721523652841348451 5.9721523652841348451 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391619766285334236 8.3391619766285334236 y final -7.4414854599666497847 7.4414854599666497847 z final -5.9721523652841348451 5.9721523652841348451 xy final -7.4901764330158922882e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391619766285334236 8.3391619766285334236 y final -7.4414854599666497847 7.4414854599666497847 z final -5.9721523652841348451 5.9721523652841348451 xy final -7.4901764330158922882e-06 xz final -0.45423230006110593138 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391619766285334236 8.3391619766285334236 y final -7.4414854599666497847 7.4414854599666497847 z final -5.9721523652841348451 5.9721523652841348451 xy final -7.4901764330158922882e-06 xz final -0.45423230006110593138 yz final -3.3589901649300233789e-06 remap Changing box ... triclinic box = (-8.339162 -7.4396218 -5.9706567) to (8.339162 7.4396218 5.9706567) with tilt (-7.4883006e-06 -0.45411854 -3.3581489e-06) triclinic box = (-8.339162 -7.4414855 -5.9706567) to (8.339162 7.4414855 5.9706567) with tilt (-7.4883006e-06 -0.45411854 -3.3581489e-06) triclinic box = (-8.339162 -7.4414855 -5.9721524) to (8.339162 7.4414855 5.9721524) with tilt (-7.4883006e-06 -0.45411854 -3.3581489e-06) triclinic box = (-8.339162 -7.4414855 -5.9721524) to (8.339162 7.4414855 5.9721524) with tilt (-7.4901764e-06 -0.45411854 -3.3581489e-06) triclinic box = (-8.339162 -7.4414855 -5.9721524) to (8.339162 7.4414855 5.9721524) with tilt (-7.4901764e-06 -0.4542323 -3.3581489e-06) triclinic box = (-8.339162 -7.4414855 -5.9721524) to (8.339162 7.4414855 5.9721524) with tilt (-7.4901764e-06 -0.4542323 -3.3589902e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29218311 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020202359 estimated relative force accuracy = 6.0838805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.040418659 -3.8219842 2354.5109 5202.5579 4036.6123 0.32639596 -2715.437 0.19786942 -88.137051 2323.7216 5134.5254 3983.8266 0.32212777 -2679.9279 0.19528194 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3814.0245492857320642 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412504219019201201 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412504219019201201 8.3412504219019201201 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412504219019201201 8.3412504219019201201 y final -7.443349092688905877 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412504219019201201 8.3412504219019201201 y final -7.443349092688905877 7.443349092688905877 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412504219019201201 8.3412504219019201201 y final -7.443349092688905877 7.443349092688905877 z final -5.9736480207725612956 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412504219019201201 8.3412504219019201201 y final -7.443349092688905877 7.443349092688905877 z final -5.9736480207725612956 5.9736480207725612956 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412504219019201201 8.3412504219019201201 y final -7.443349092688905877 7.443349092688905877 z final -5.9736480207725612956 5.9736480207725612956 xy final -7.4920522598210556695e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412504219019201201 8.3412504219019201201 y final -7.443349092688905877 7.443349092688905877 z final -5.9736480207725612956 5.9736480207725612956 xy final -7.4920522598210556695e-06 xz final -0.45434605721113374699 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412504219019201201 8.3412504219019201201 y final -7.443349092688905877 7.443349092688905877 z final -5.9736480207725612956 5.9736480207725612956 xy final -7.4920522598210556695e-06 xz final -0.45434605721113374699 yz final -3.3598313846056886183e-06 remap Changing box ... triclinic box = (-8.3412504 -7.4414855 -5.9721524) to (8.3412504 7.4414855 5.9721524) with tilt (-7.4901764e-06 -0.4542323 -3.3589902e-06) triclinic box = (-8.3412504 -7.4433491 -5.9721524) to (8.3412504 7.4433491 5.9721524) with tilt (-7.4901764e-06 -0.4542323 -3.3589902e-06) triclinic box = (-8.3412504 -7.4433491 -5.973648) to (8.3412504 7.4433491 5.973648) with tilt (-7.4901764e-06 -0.4542323 -3.3589902e-06) triclinic box = (-8.3412504 -7.4433491 -5.973648) to (8.3412504 7.4433491 5.973648) with tilt (-7.4920523e-06 -0.4542323 -3.3589902e-06) triclinic box = (-8.3412504 -7.4433491 -5.973648) to (8.3412504 7.4433491 5.973648) with tilt (-7.4920523e-06 -0.45434606 -3.3589902e-06) triclinic box = (-8.3412504 -7.4433491 -5.973648) to (8.3412504 7.4433491 5.973648) with tilt (-7.4920523e-06 -0.45434606 -3.3598314e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29217085 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020216066 estimated relative force accuracy = 6.0880082e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.034662602 -3.8220037 1600.6052 4449.3172 3283.2462 0.32615707 -2716.303 0.19774958 -88.137499 1579.6745 4391.1347 3240.312 0.321892 -2680.7826 0.19516366 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3070.373744715538578 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3433388671753050403 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3433388671753050403 8.3433388671753050403 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3433388671753050403 8.3433388671753050403 y final -7.445212725411161081 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3433388671753050403 8.3433388671753050403 y final -7.445212725411161081 7.445212725411161081 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3433388671753050403 8.3433388671753050403 y final -7.445212725411161081 7.445212725411161081 z final -5.975143676260986858 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3433388671753050403 8.3433388671753050403 y final -7.445212725411161081 7.445212725411161081 z final -5.975143676260986858 5.975143676260986858 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3433388671753050403 8.3433388671753050403 y final -7.445212725411161081 7.445212725411161081 z final -5.975143676260986858 5.975143676260986858 xy final -7.4939280866262182037e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3433388671753050403 8.3433388671753050403 y final -7.445212725411161081 7.445212725411161081 z final -5.975143676260986858 5.975143676260986858 xy final -7.4939280866262182037e-06 xz final -0.4544598143611615626 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3433388671753050403 8.3433388671753050403 y final -7.445212725411161081 7.445212725411161081 z final -5.975143676260986858 5.975143676260986858 xy final -7.4939280866262182037e-06 xz final -0.4544598143611615626 yz final -3.3606726042813534341e-06 remap Changing box ... triclinic box = (-8.3433389 -7.4433491 -5.973648) to (8.3433389 7.4433491 5.973648) with tilt (-7.4920523e-06 -0.45434606 -3.3598314e-06) triclinic box = (-8.3433389 -7.4452127 -5.973648) to (8.3433389 7.4452127 5.973648) with tilt (-7.4920523e-06 -0.45434606 -3.3598314e-06) triclinic box = (-8.3433389 -7.4452127 -5.9751437) to (8.3433389 7.4452127 5.9751437) with tilt (-7.4920523e-06 -0.45434606 -3.3598314e-06) triclinic box = (-8.3433389 -7.4452127 -5.9751437) to (8.3433389 7.4452127 5.9751437) with tilt (-7.4939281e-06 -0.45434606 -3.3598314e-06) triclinic box = (-8.3433389 -7.4452127 -5.9751437) to (8.3433389 7.4452127 5.9751437) with tilt (-7.4939281e-06 -0.45445981 -3.3598314e-06) triclinic box = (-8.3433389 -7.4452127 -5.9751437) to (8.3433389 7.4452127 5.9751437) with tilt (-7.4939281e-06 -0.45445981 -3.3606726e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29215859 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002022978 estimated relative force accuracy = 6.0921382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.028911636 -3.8220197 846.36601 3696.8746 2529.9093 0.32768698 -2717.7597 0.19909256 -88.137868 835.2983 3648.5316 2496.8263 0.32340191 -2682.2203 0.19648908 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2326.8854072569670279 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454273124486917368 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454273124486917368 8.3454273124486917368 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454273124486917368 8.3454273124486917368 y final -7.4470763581334162851 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454273124486917368 8.3454273124486917368 y final -7.4470763581334162851 7.4470763581334162851 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454273124486917368 8.3454273124486917368 y final -7.4470763581334162851 7.4470763581334162851 z final -5.9766393317494124204 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454273124486917368 8.3454273124486917368 y final -7.4470763581334162851 7.4470763581334162851 z final -5.9766393317494124204 5.9766393317494124204 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454273124486917368 8.3454273124486917368 y final -7.4470763581334162851 7.4470763581334162851 z final -5.9766393317494124204 5.9766393317494124204 xy final -7.495803913431381585e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454273124486917368 8.3454273124486917368 y final -7.4470763581334162851 7.4470763581334162851 z final -5.9766393317494124204 5.9766393317494124204 xy final -7.495803913431381585e-06 xz final -0.45457357151118937821 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454273124486917368 8.3454273124486917368 y final -7.4470763581334162851 7.4470763581334162851 z final -5.9766393317494124204 5.9766393317494124204 xy final -7.495803913431381585e-06 xz final -0.45457357151118937821 yz final -3.3615138239570182499e-06 remap Changing box ... triclinic box = (-8.3454273 -7.4452127 -5.9751437) to (8.3454273 7.4452127 5.9751437) with tilt (-7.4939281e-06 -0.45445981 -3.3606726e-06) triclinic box = (-8.3454273 -7.4470764 -5.9751437) to (8.3454273 7.4470764 5.9751437) with tilt (-7.4939281e-06 -0.45445981 -3.3606726e-06) triclinic box = (-8.3454273 -7.4470764 -5.9766393) to (8.3454273 7.4470764 5.9766393) with tilt (-7.4939281e-06 -0.45445981 -3.3606726e-06) triclinic box = (-8.3454273 -7.4470764 -5.9766393) to (8.3454273 7.4470764 5.9766393) with tilt (-7.4958039e-06 -0.45445981 -3.3606726e-06) triclinic box = (-8.3454273 -7.4470764 -5.9766393) to (8.3454273 7.4470764 5.9766393) with tilt (-7.4958039e-06 -0.45457357 -3.3606726e-06) triclinic box = (-8.3454273 -7.4470764 -5.9766393) to (8.3454273 7.4470764 5.9766393) with tilt (-7.4958039e-06 -0.45457357 -3.3615138e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29214633 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020243503 estimated relative force accuracy = 6.0962708e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.023160253 -3.8220327 92.506093 2944.9771 1777.0166 0.32655675 -2719.3207 0.1975651 -88.138169 91.296416 2906.4664 1753.7791 0.32228645 -2683.7609 0.19498159 Loop time of 3.3e-07 on 1 procs for 0 steps with 216 atoms 303.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1583.847308156086001 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3475157577220766569 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3475157577220766569 8.3475157577220766569 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3475157577220766569 8.3475157577220766569 y final -7.4489399908556714891 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3475157577220766569 8.3475157577220766569 y final -7.4489399908556714891 7.4489399908556714891 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3475157577220766569 8.3475157577220766569 y final -7.4489399908556714891 7.4489399908556714891 z final -5.9781349872378379828 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3475157577220766569 8.3475157577220766569 y final -7.4489399908556714891 7.4489399908556714891 z final -5.9781349872378379828 5.9781349872378379828 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3475157577220766569 8.3475157577220766569 y final -7.4489399908556714891 7.4489399908556714891 z final -5.9781349872378379828 5.9781349872378379828 xy final -7.4976797402365441192e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3475157577220766569 8.3475157577220766569 y final -7.4489399908556714891 7.4489399908556714891 z final -5.9781349872378379828 5.9781349872378379828 xy final -7.4976797402365441192e-06 xz final -0.45468732866121719383 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3475157577220766569 8.3475157577220766569 y final -7.4489399908556714891 7.4489399908556714891 z final -5.9781349872378379828 5.9781349872378379828 xy final -7.4976797402365441192e-06 xz final -0.45468732866121719383 yz final -3.3623550436326830658e-06 remap Changing box ... triclinic box = (-8.3475158 -7.4470764 -5.9766393) to (8.3475158 7.4470764 5.9766393) with tilt (-7.4958039e-06 -0.45457357 -3.3615138e-06) triclinic box = (-8.3475158 -7.44894 -5.9766393) to (8.3475158 7.44894 5.9766393) with tilt (-7.4958039e-06 -0.45457357 -3.3615138e-06) triclinic box = (-8.3475158 -7.44894 -5.978135) to (8.3475158 7.44894 5.978135) with tilt (-7.4958039e-06 -0.45457357 -3.3615138e-06) triclinic box = (-8.3475158 -7.44894 -5.978135) to (8.3475158 7.44894 5.978135) with tilt (-7.4976797e-06 -0.45457357 -3.3615138e-06) triclinic box = (-8.3475158 -7.44894 -5.978135) to (8.3475158 7.44894 5.978135) with tilt (-7.4976797e-06 -0.45468733 -3.3615138e-06) triclinic box = (-8.3475158 -7.44894 -5.978135) to (8.3475158 7.44894 5.978135) with tilt (-7.4976797e-06 -0.45468733 -3.362355e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213407 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020257234 estimated relative force accuracy = 6.1004058e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.017403383 -3.8220379 -659.37726 2193.9178 1025.9887 0.32721381 -2720.6973 0.19744016 -88.138289 -650.75476 2165.2285 1012.5722 0.32293492 -2685.1195 0.19485829 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 842.3486300553043975 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 8.3496042029954633534 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 8.3496042029954633534 y final -7.4508036235779284695 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 8.3496042029954633534 y final -7.4508036235779284695 7.4508036235779284695 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 8.3496042029954633534 y final -7.4508036235779284695 7.4508036235779284695 z final -5.9796306427262644334 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 8.3496042029954633534 y final -7.4508036235779284695 7.4508036235779284695 z final -5.9796306427262644334 5.9796306427262644334 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 8.3496042029954633534 y final -7.4508036235779284695 7.4508036235779284695 z final -5.9796306427262644334 5.9796306427262644334 xy final -7.4995555670417075005e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 8.3496042029954633534 y final -7.4508036235779284695 7.4508036235779284695 z final -5.9796306427262644334 5.9796306427262644334 xy final -7.4995555670417075005e-06 xz final -0.45480108581124506495 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 8.3496042029954633534 y final -7.4508036235779284695 7.4508036235779284695 z final -5.9796306427262644334 5.9796306427262644334 xy final -7.4995555670417075005e-06 xz final -0.45480108581124506495 yz final -3.3631962633083483051e-06 remap Changing box ... triclinic box = (-8.3496042 -7.44894 -5.978135) to (8.3496042 7.44894 5.978135) with tilt (-7.4976797e-06 -0.45468733 -3.362355e-06) triclinic box = (-8.3496042 -7.4508036 -5.978135) to (8.3496042 7.4508036 5.978135) with tilt (-7.4976797e-06 -0.45468733 -3.362355e-06) triclinic box = (-8.3496042 -7.4508036 -5.9796306) to (8.3496042 7.4508036 5.9796306) with tilt (-7.4976797e-06 -0.45468733 -3.362355e-06) triclinic box = (-8.3496042 -7.4508036 -5.9796306) to (8.3496042 7.4508036 5.9796306) with tilt (-7.4995556e-06 -0.45468733 -3.362355e-06) triclinic box = (-8.3496042 -7.4508036 -5.9796306) to (8.3496042 7.4508036 5.9796306) with tilt (-7.4995556e-06 -0.45480109 -3.362355e-06) triclinic box = (-8.3496042 -7.4508036 -5.9796306) to (8.3496042 7.4508036 5.9796306) with tilt (-7.4995556e-06 -0.45480109 -3.3631963e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28837843 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00027908272 estimated relative force accuracy = 8.4044931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19683 7200 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.011677224 -3.8220364 -1410.688 1444.2938 275.34491 0.32695203 -2721.71 0.19795677 -88.138254 -1392.2408 1425.4071 271.7443 0.32267657 -2686.1189 0.19536814 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 101.63686801293880535 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516926482688482736 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516926482688482736 8.3516926482688482736 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516926482688482736 8.3516926482688482736 y final -7.4526672563001836735 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516926482688482736 8.3516926482688482736 y final -7.4526672563001836735 7.4526672563001836735 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516926482688482736 8.3516926482688482736 y final -7.4526672563001836735 7.4526672563001836735 z final -5.9811262982146899958 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516926482688482736 8.3516926482688482736 y final -7.4526672563001836735 7.4526672563001836735 z final -5.9811262982146899958 5.9811262982146899958 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516926482688482736 8.3516926482688482736 y final -7.4526672563001836735 7.4526672563001836735 z final -5.9811262982146899958 5.9811262982146899958 xy final -7.5014313938468708817e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516926482688482736 8.3516926482688482736 y final -7.4526672563001836735 7.4526672563001836735 z final -5.9811262982146899958 5.9811262982146899958 xy final -7.5014313938468708817e-06 xz final -0.45491484296127288056 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516926482688482736 8.3516926482688482736 y final -7.4526672563001836735 7.4526672563001836735 z final -5.9811262982146899958 5.9811262982146899958 xy final -7.5014313938468708817e-06 xz final -0.45491484296127288056 yz final -3.364037482984013121e-06 remap Changing box ... triclinic box = (-8.3516926 -7.4508036 -5.9796306) to (8.3516926 7.4508036 5.9796306) with tilt (-7.4995556e-06 -0.45480109 -3.3631963e-06) triclinic box = (-8.3516926 -7.4526673 -5.9796306) to (8.3516926 7.4526673 5.9796306) with tilt (-7.4995556e-06 -0.45480109 -3.3631963e-06) triclinic box = (-8.3516926 -7.4526673 -5.9811263) to (8.3516926 7.4526673 5.9811263) with tilt (-7.4995556e-06 -0.45480109 -3.3631963e-06) triclinic box = (-8.3516926 -7.4526673 -5.9811263) to (8.3516926 7.4526673 5.9811263) with tilt (-7.5014314e-06 -0.45480109 -3.3631963e-06) triclinic box = (-8.3516926 -7.4526673 -5.9811263) to (8.3516926 7.4526673 5.9811263) with tilt (-7.5014314e-06 -0.45491484 -3.3631963e-06) triclinic box = (-8.3516926 -7.4526673 -5.9811263) to (8.3516926 7.4526673 5.9811263) with tilt (-7.5014314e-06 -0.45491484 -3.3640375e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210955 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002028472 estimated relative force accuracy = 6.1086832e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.0058977894 -3.8220348 -2161.8838 694.49395 -475.01687 0.3261951 -2723.1165 0.19678284 -88.138216 -2133.6134 685.41224 -468.8052 0.32192954 -2687.507 0.19420956 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537810935422331937 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537810935422331937 8.3537810935422331937 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537810935422331937 8.3537810935422331937 y final -7.4545308890224388776 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537810935422331937 8.3537810935422331937 y final -7.4545308890224388776 7.4545308890224388776 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537810935422331937 8.3537810935422331937 y final -7.4545308890224388776 7.4545308890224388776 z final -5.9826219537031155582 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537810935422331937 8.3537810935422331937 y final -7.4545308890224388776 7.4545308890224388776 z final -5.9826219537031155582 5.9826219537031155582 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537810935422331937 8.3537810935422331937 y final -7.4545308890224388776 7.4545308890224388776 z final -5.9826219537031155582 5.9826219537031155582 xy final -7.503307220652033416e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537810935422331937 8.3537810935422331937 y final -7.4545308890224388776 7.4545308890224388776 z final -5.9826219537031155582 5.9826219537031155582 xy final -7.503307220652033416e-06 xz final -0.45502860011130069617 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537810935422331937 8.3537810935422331937 y final -7.4545308890224388776 7.4545308890224388776 z final -5.9826219537031155582 5.9826219537031155582 xy final -7.503307220652033416e-06 xz final -0.45502860011130069617 yz final -3.3648787026596779368e-06 remap Changing box ... triclinic box = (-8.3537811 -7.4526673 -5.9811263) to (8.3537811 7.4526673 5.9811263) with tilt (-7.5014314e-06 -0.45491484 -3.3640375e-06) triclinic box = (-8.3537811 -7.4545309 -5.9811263) to (8.3537811 7.4545309 5.9811263) with tilt (-7.5014314e-06 -0.45491484 -3.3640375e-06) triclinic box = (-8.3537811 -7.4545309 -5.982622) to (8.3537811 7.4545309 5.982622) with tilt (-7.5014314e-06 -0.45491484 -3.3640375e-06) triclinic box = (-8.3537811 -7.4545309 -5.982622) to (8.3537811 7.4545309 5.982622) with tilt (-7.5033072e-06 -0.45491484 -3.3640375e-06) triclinic box = (-8.3537811 -7.4545309 -5.982622) to (8.3537811 7.4545309 5.982622) with tilt (-7.5033072e-06 -0.4550286 -3.3640375e-06) triclinic box = (-8.3537811 -7.4545309 -5.982622) to (8.3537811 7.4545309 5.982622) with tilt (-7.5033072e-06 -0.4550286 -3.3648787e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209729 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020298476 estimated relative force accuracy = 6.1128256e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.00080543888 -3.8220114 -2910.7352 -48.453303 -1223.8376 0.32777352 -2723.1718 0.19814817 -88.137677 -2872.6723 -47.819692 -1207.8338 0.32348731 -2687.5616 0.19555704 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558695388156198902 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558695388156198902 8.3558695388156198902 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558695388156198902 8.3558695388156198902 y final -7.4563945217446949698 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558695388156198902 8.3558695388156198902 y final -7.4563945217446949698 7.4563945217446949698 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558695388156198902 8.3558695388156198902 y final -7.4563945217446949698 7.4563945217446949698 z final -5.9841176091915420088 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558695388156198902 8.3558695388156198902 y final -7.4563945217446949698 7.4563945217446949698 z final -5.9841176091915420088 5.9841176091915420088 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558695388156198902 8.3558695388156198902 y final -7.4563945217446949698 7.4563945217446949698 z final -5.9841176091915420088 5.9841176091915420088 xy final -7.5051830474571967972e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558695388156198902 8.3558695388156198902 y final -7.4563945217446949698 7.4563945217446949698 z final -5.9841176091915420088 5.9841176091915420088 xy final -7.5051830474571967972e-06 xz final -0.4551423572613285673 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558695388156198902 8.3558695388156198902 y final -7.4563945217446949698 7.4563945217446949698 z final -5.9841176091915420088 5.9841176091915420088 xy final -7.5051830474571967972e-06 xz final -0.4551423572613285673 yz final -3.3657199223353431761e-06 remap Changing box ... triclinic box = (-8.3558695 -7.4545309 -5.982622) to (8.3558695 7.4545309 5.982622) with tilt (-7.5033072e-06 -0.4550286 -3.3648787e-06) triclinic box = (-8.3558695 -7.4563945 -5.982622) to (8.3558695 7.4563945 5.982622) with tilt (-7.5033072e-06 -0.4550286 -3.3648787e-06) triclinic box = (-8.3558695 -7.4563945 -5.9841176) to (8.3558695 7.4563945 5.9841176) with tilt (-7.5033072e-06 -0.4550286 -3.3648787e-06) triclinic box = (-8.3558695 -7.4563945 -5.9841176) to (8.3558695 7.4563945 5.9841176) with tilt (-7.505183e-06 -0.4550286 -3.3648787e-06) triclinic box = (-8.3558695 -7.4563945 -5.9841176) to (8.3558695 7.4563945 5.9841176) with tilt (-7.505183e-06 -0.45514236 -3.3648787e-06) triclinic box = (-8.3558695 -7.4563945 -5.9841176) to (8.3558695 7.4563945 5.9841176) with tilt (-7.505183e-06 -0.45514236 -3.3657199e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208503 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020312239 estimated relative force accuracy = 6.1169705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.0056079256 -3.8219952 -3659.8831 -795.02149 -1972.4473 0.32595219 -2724.0416 0.19732268 -88.137304 -3612.0238 -784.62521 -1946.6541 0.3216898 -2688.42 0.19474235 Loop time of 4.8e-07 on 1 procs for 0 steps with 216 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.357957984089003034 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.357957984089003034 8.357957984089003034 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.357957984089003034 8.357957984089003034 y final -7.4582581544669492857 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.357957984089003034 8.357957984089003034 y final -7.4582581544669492857 7.4582581544669492857 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.357957984089003034 8.357957984089003034 y final -7.4582581544669492857 7.4582581544669492857 z final -5.985613264679966683 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.357957984089003034 8.357957984089003034 y final -7.4582581544669492857 7.4582581544669492857 z final -5.985613264679966683 5.985613264679966683 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.357957984089003034 8.357957984089003034 y final -7.4582581544669492857 7.4582581544669492857 z final -5.985613264679966683 5.985613264679966683 xy final -7.5070588742623593314e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.357957984089003034 8.357957984089003034 y final -7.4582581544669492857 7.4582581544669492857 z final -5.985613264679966683 5.985613264679966683 xy final -7.5070588742623593314e-06 xz final -0.4552561144113563274 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.357957984089003034 8.357957984089003034 y final -7.4582581544669492857 7.4582581544669492857 z final -5.985613264679966683 5.985613264679966683 xy final -7.5070588742623593314e-06 xz final -0.4552561144113563274 yz final -3.3665611420110075684e-06 remap Changing box ... triclinic box = (-8.357958 -7.4563945 -5.9841176) to (8.357958 7.4563945 5.9841176) with tilt (-7.505183e-06 -0.45514236 -3.3657199e-06) triclinic box = (-8.357958 -7.4582582 -5.9841176) to (8.357958 7.4582582 5.9841176) with tilt (-7.505183e-06 -0.45514236 -3.3657199e-06) triclinic box = (-8.357958 -7.4582582 -5.9856133) to (8.357958 7.4582582 5.9856133) with tilt (-7.505183e-06 -0.45514236 -3.3657199e-06) triclinic box = (-8.357958 -7.4582582 -5.9856133) to (8.357958 7.4582582 5.9856133) with tilt (-7.5070589e-06 -0.45514236 -3.3657199e-06) triclinic box = (-8.357958 -7.4582582 -5.9856133) to (8.357958 7.4582582 5.9856133) with tilt (-7.5070589e-06 -0.45525611 -3.3657199e-06) triclinic box = (-8.357958 -7.4582582 -5.9856133) to (8.357958 7.4582582 5.9856133) with tilt (-7.5070589e-06 -0.45525611 -3.3665611e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207278 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020326011 estimated relative force accuracy = 6.1211179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.011359958 -3.8219775 -4408.9213 -1542.4494 -2720.688 0.32843689 -2725.3246 0.19848227 -88.136896 -4351.267 -1522.2792 -2685.1103 0.32414201 -2689.6863 0.19588677 Loop time of 4.9e-07 on 1 procs for 0 steps with 216 atoms 204.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.9e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3600464293623897305 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3600464293623897305 8.3600464293623897305 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3600464293623897305 8.3600464293623897305 y final -7.4601217871892062661 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3600464293623897305 8.3600464293623897305 y final -7.4601217871892062661 7.4601217871892062661 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3600464293623897305 8.3600464293623897305 y final -7.4601217871892062661 7.4601217871892062661 z final -5.9871089201683931336 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3600464293623897305 8.3600464293623897305 y final -7.4601217871892062661 7.4601217871892062661 z final -5.9871089201683931336 5.9871089201683931336 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3600464293623897305 8.3600464293623897305 y final -7.4601217871892062661 7.4601217871892062661 z final -5.9871089201683931336 5.9871089201683931336 xy final -7.5089347010675227127e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3600464293623897305 8.3600464293623897305 y final -7.4601217871892062661 7.4601217871892062661 z final -5.9871089201683931336 5.9871089201683931336 xy final -7.5089347010675227127e-06 xz final -0.45536987156138419852 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3600464293623897305 8.3600464293623897305 y final -7.4601217871892062661 7.4601217871892062661 z final -5.9871089201683931336 5.9871089201683931336 xy final -7.5089347010675227127e-06 xz final -0.45536987156138419852 yz final -3.3674023616866728078e-06 remap Changing box ... triclinic box = (-8.3600464 -7.4582582 -5.9856133) to (8.3600464 7.4582582 5.9856133) with tilt (-7.5070589e-06 -0.45525611 -3.3665611e-06) triclinic box = (-8.3600464 -7.4601218 -5.9856133) to (8.3600464 7.4601218 5.9856133) with tilt (-7.5070589e-06 -0.45525611 -3.3665611e-06) triclinic box = (-8.3600464 -7.4601218 -5.9871089) to (8.3600464 7.4601218 5.9871089) with tilt (-7.5070589e-06 -0.45525611 -3.3665611e-06) triclinic box = (-8.3600464 -7.4601218 -5.9871089) to (8.3600464 7.4601218 5.9871089) with tilt (-7.5089347e-06 -0.45525611 -3.3665611e-06) triclinic box = (-8.3600464 -7.4601218 -5.9871089) to (8.3600464 7.4601218 5.9871089) with tilt (-7.5089347e-06 -0.45536987 -3.3665611e-06) triclinic box = (-8.3600464 -7.4601218 -5.9871089) to (8.3600464 7.4601218 5.9871089) with tilt (-7.5089347e-06 -0.45536987 -3.3674024e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29206052 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020339791 estimated relative force accuracy = 6.1252677e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.017113788 -3.821957 -5157.6796 -2289.1873 -3468.5003 0.32828377 -2726.847 0.19716765 -88.136422 -5090.234 -2259.2522 -3423.1436 0.32399089 -2691.1887 0.19458934 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3621348746357746506 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3621348746357746506 8.3621348746357746506 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3621348746357746506 8.3621348746357746506 y final -7.4619854199114605819 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3621348746357746506 8.3621348746357746506 y final -7.4619854199114605819 7.4619854199114605819 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3621348746357746506 8.3621348746357746506 y final -7.4619854199114605819 7.4619854199114605819 z final -5.9886045756568178078 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3621348746357746506 8.3621348746357746506 y final -7.4619854199114605819 7.4619854199114605819 z final -5.9886045756568178078 5.9886045756568178078 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3621348746357746506 8.3621348746357746506 y final -7.4619854199114605819 7.4619854199114605819 z final -5.9886045756568178078 5.9886045756568178078 xy final -7.5108105278726843999e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3621348746357746506 8.3621348746357746506 y final -7.4619854199114605819 7.4619854199114605819 z final -5.9886045756568178078 5.9886045756568178078 xy final -7.5108105278726843999e-06 xz final -0.45548362871141195862 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3621348746357746506 8.3621348746357746506 y final -7.4619854199114605819 7.4619854199114605819 z final -5.9886045756568178078 5.9886045756568178078 xy final -7.5108105278726843999e-06 xz final -0.45548362871141195862 yz final -3.3682435813623372001e-06 remap Changing box ... triclinic box = (-8.3621349 -7.4601218 -5.9871089) to (8.3621349 7.4601218 5.9871089) with tilt (-7.5089347e-06 -0.45536987 -3.3674024e-06) triclinic box = (-8.3621349 -7.4619854 -5.9871089) to (8.3621349 7.4619854 5.9871089) with tilt (-7.5089347e-06 -0.45536987 -3.3674024e-06) triclinic box = (-8.3621349 -7.4619854 -5.9886046) to (8.3621349 7.4619854 5.9886046) with tilt (-7.5089347e-06 -0.45536987 -3.3674024e-06) triclinic box = (-8.3621349 -7.4619854 -5.9886046) to (8.3621349 7.4619854 5.9886046) with tilt (-7.5108105e-06 -0.45536987 -3.3674024e-06) triclinic box = (-8.3621349 -7.4619854 -5.9886046) to (8.3621349 7.4619854 5.9886046) with tilt (-7.5108105e-06 -0.45548363 -3.3674024e-06) triclinic box = (-8.3621349 -7.4619854 -5.9886046) to (8.3621349 7.4619854 5.9886046) with tilt (-7.5108105e-06 -0.45548363 -3.3682436e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204826 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020353579 estimated relative force accuracy = 6.1294199e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.022866381 -3.8219229 -5904.2525 -3032.7186 -4213.0743 0.34812439 -2729.3786 -0.0012216793 -88.135636 -5827.0442 -2993.0605 -4157.9811 0.34357206 -2693.6872 -0.0012057037 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3642233199091613471 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3642233199091613471 8.3642233199091613471 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3642233199091613471 8.3642233199091613471 y final -7.4638490526337166742 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3642233199091613471 8.3642233199091613471 y final -7.4638490526337166742 7.4638490526337166742 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3642233199091613471 8.3642233199091613471 y final -7.4638490526337166742 7.4638490526337166742 z final -5.9901002311452442584 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3642233199091613471 8.3642233199091613471 y final -7.4638490526337166742 7.4638490526337166742 z final -5.9901002311452442584 5.9901002311452442584 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3642233199091613471 8.3642233199091613471 y final -7.4638490526337166742 7.4638490526337166742 z final -5.9901002311452442584 5.9901002311452442584 xy final -7.5126863546778486282e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3642233199091613471 8.3642233199091613471 y final -7.4638490526337166742 7.4638490526337166742 z final -5.9901002311452442584 5.9901002311452442584 xy final -7.5126863546778486282e-06 xz final -0.45559738586143982975 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3642233199091613471 8.3642233199091613471 y final -7.4638490526337166742 7.4638490526337166742 z final -5.9901002311452442584 5.9901002311452442584 xy final -7.5126863546778486282e-06 xz final -0.45559738586143982975 yz final -3.3690848010380024394e-06 remap Changing box ... triclinic box = (-8.3642233 -7.4619854 -5.9886046) to (8.3642233 7.4619854 5.9886046) with tilt (-7.5108105e-06 -0.45548363 -3.3682436e-06) triclinic box = (-8.3642233 -7.4638491 -5.9886046) to (8.3642233 7.4638491 5.9886046) with tilt (-7.5108105e-06 -0.45548363 -3.3682436e-06) triclinic box = (-8.3642233 -7.4638491 -5.9901002) to (8.3642233 7.4638491 5.9901002) with tilt (-7.5108105e-06 -0.45548363 -3.3682436e-06) triclinic box = (-8.3642233 -7.4638491 -5.9901002) to (8.3642233 7.4638491 5.9901002) with tilt (-7.5126864e-06 -0.45548363 -3.3682436e-06) triclinic box = (-8.3642233 -7.4638491 -5.9901002) to (8.3642233 7.4638491 5.9901002) with tilt (-7.5126864e-06 -0.45559739 -3.3682436e-06) triclinic box = (-8.3642233 -7.4638491 -5.9901002) to (8.3642233 7.4638491 5.9901002) with tilt (-7.5126864e-06 -0.45559739 -3.3690848e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203601 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020367376 estimated relative force accuracy = 6.1335747e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.028616281 -3.8218835 -6648.4957 -3777.0282 -4956.6717 0.32744259 -2731.1057 0.19746156 -88.134729 -6561.5551 -3727.637 -4891.8546 0.32316071 -2695.3918 0.19487941 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3663117651825462673 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3663117651825462673 8.3663117651825462673 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3663117651825462673 8.3663117651825462673 y final -7.4657126853559727664 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3663117651825462673 8.3663117651825462673 y final -7.4657126853559727664 7.4657126853559727664 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3663117651825462673 8.3663117651825462673 y final -7.4657126853559727664 7.4657126853559727664 z final -5.9915958866336707089 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3663117651825462673 8.3663117651825462673 y final -7.4657126853559727664 7.4657126853559727664 z final -5.9915958866336707089 5.9915958866336707089 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3663117651825462673 8.3663117651825462673 y final -7.4657126853559727664 7.4657126853559727664 z final -5.9915958866336707089 5.9915958866336707089 xy final -7.5145621814830120095e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3663117651825462673 8.3663117651825462673 y final -7.4657126853559727664 7.4657126853559727664 z final -5.9915958866336707089 5.9915958866336707089 xy final -7.5145621814830120095e-06 xz final -0.45571114301146764536 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3663117651825462673 8.3663117651825462673 y final -7.4657126853559727664 7.4657126853559727664 z final -5.9915958866336707089 5.9915958866336707089 xy final -7.5145621814830120095e-06 xz final -0.45571114301146764536 yz final -3.3699260207136676788e-06 remap Changing box ... triclinic box = (-8.3663118 -7.4638491 -5.9901002) to (8.3663118 7.4638491 5.9901002) with tilt (-7.5126864e-06 -0.45559739 -3.3690848e-06) triclinic box = (-8.3663118 -7.4657127 -5.9901002) to (8.3663118 7.4657127 5.9901002) with tilt (-7.5126864e-06 -0.45559739 -3.3690848e-06) triclinic box = (-8.3663118 -7.4657127 -5.9915959) to (8.3663118 7.4657127 5.9915959) with tilt (-7.5126864e-06 -0.45559739 -3.3690848e-06) triclinic box = (-8.3663118 -7.4657127 -5.9915959) to (8.3663118 7.4657127 5.9915959) with tilt (-7.5145622e-06 -0.45559739 -3.3690848e-06) triclinic box = (-8.3663118 -7.4657127 -5.9915959) to (8.3663118 7.4657127 5.9915959) with tilt (-7.5145622e-06 -0.45571114 -3.3690848e-06) triclinic box = (-8.3663118 -7.4657127 -5.9915959) to (8.3663118 7.4657127 5.9915959) with tilt (-7.5145622e-06 -0.45571114 -3.369926e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29202375 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002038118 estimated relative force accuracy = 6.1377319e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.034370613 -3.8218478 -7395.0096 -4521.583 -5702.2235 0.32660723 -2732.6598 0.19747247 -88.133905 -7298.307 -4462.4554 -5627.6571 0.32233627 -2696.9255 0.19489018 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3684002104559311874 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3684002104559311874 8.3684002104559311874 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3684002104559311874 8.3684002104559311874 y final -7.4675763180782279704 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3684002104559311874 8.3684002104559311874 y final -7.4675763180782279704 7.4675763180782279704 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3684002104559311874 8.3684002104559311874 y final -7.4675763180782279704 7.4675763180782279704 z final -5.9930915421220953831 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3684002104559311874 8.3684002104559311874 y final -7.4675763180782279704 7.4675763180782279704 z final -5.9930915421220953831 5.9930915421220953831 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3684002104559311874 8.3684002104559311874 y final -7.4675763180782279704 7.4675763180782279704 z final -5.9930915421220953831 5.9930915421220953831 xy final -7.5164380082881736966e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3684002104559311874 8.3684002104559311874 y final -7.4675763180782279704 7.4675763180782279704 z final -5.9930915421220953831 5.9930915421220953831 xy final -7.5164380082881736966e-06 xz final -0.45582490016149546097 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3684002104559311874 8.3684002104559311874 y final -7.4675763180782279704 7.4675763180782279704 z final -5.9930915421220953831 5.9930915421220953831 xy final -7.5164380082881736966e-06 xz final -0.45582490016149546097 yz final -3.3707672403893320711e-06 remap Changing box ... triclinic box = (-8.3684002 -7.4657127 -5.9915959) to (8.3684002 7.4657127 5.9915959) with tilt (-7.5145622e-06 -0.45571114 -3.369926e-06) triclinic box = (-8.3684002 -7.4675763 -5.9915959) to (8.3684002 7.4675763 5.9915959) with tilt (-7.5145622e-06 -0.45571114 -3.369926e-06) triclinic box = (-8.3684002 -7.4675763 -5.9930915) to (8.3684002 7.4675763 5.9930915) with tilt (-7.5145622e-06 -0.45571114 -3.369926e-06) triclinic box = (-8.3684002 -7.4675763 -5.9930915) to (8.3684002 7.4675763 5.9930915) with tilt (-7.516438e-06 -0.45571114 -3.369926e-06) triclinic box = (-8.3684002 -7.4675763 -5.9930915) to (8.3684002 7.4675763 5.9930915) with tilt (-7.516438e-06 -0.4558249 -3.369926e-06) triclinic box = (-8.3684002 -7.4675763 -5.9930915) to (8.3684002 7.4675763 5.9930915) with tilt (-7.516438e-06 -0.4558249 -3.3707672e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920115 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020394993 estimated relative force accuracy = 6.1418916e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.040125815 -3.8218079 -8140.8154 -5265.4543 -6447.0784 0.32868548 -2734.1936 0.19844765 -88.132983 -8034.3602 -5196.5994 -6362.7717 0.32438735 -2698.4393 0.1958526 Loop time of 3.4e-07 on 1 procs for 0 steps with 216 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704886557293178839 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704886557293178839 8.3704886557293178839 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704886557293178839 8.3704886557293178839 y final -7.4694399508004840627 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704886557293178839 8.3704886557293178839 y final -7.4694399508004840627 7.4694399508004840627 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704886557293178839 8.3704886557293178839 y final -7.4694399508004840627 7.4694399508004840627 z final -5.9945871976105218337 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704886557293178839 8.3704886557293178839 y final -7.4694399508004840627 7.4694399508004840627 z final -5.9945871976105218337 5.9945871976105218337 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704886557293178839 8.3704886557293178839 y final -7.4694399508004840627 7.4694399508004840627 z final -5.9945871976105218337 5.9945871976105218337 xy final -7.5183138350933370779e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704886557293178839 8.3704886557293178839 y final -7.4694399508004840627 7.4694399508004840627 z final -5.9945871976105218337 5.9945871976105218337 xy final -7.5183138350933370779e-06 xz final -0.45593865731152327658 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704886557293178839 8.3704886557293178839 y final -7.4694399508004840627 7.4694399508004840627 z final -5.9945871976105218337 5.9945871976105218337 xy final -7.5183138350933370779e-06 xz final -0.45593865731152327658 yz final -3.3716084600649973104e-06 remap Changing box ... triclinic box = (-8.3704887 -7.4675763 -5.9930915) to (8.3704887 7.4675763 5.9930915) with tilt (-7.516438e-06 -0.4558249 -3.3707672e-06) triclinic box = (-8.3704887 -7.46944 -5.9930915) to (8.3704887 7.46944 5.9930915) with tilt (-7.516438e-06 -0.4558249 -3.3707672e-06) triclinic box = (-8.3704887 -7.46944 -5.9945872) to (8.3704887 7.46944 5.9945872) with tilt (-7.516438e-06 -0.4558249 -3.3707672e-06) triclinic box = (-8.3704887 -7.46944 -5.9945872) to (8.3704887 7.46944 5.9945872) with tilt (-7.5183138e-06 -0.4558249 -3.3707672e-06) triclinic box = (-8.3704887 -7.46944 -5.9945872) to (8.3704887 7.46944 5.9945872) with tilt (-7.5183138e-06 -0.45593866 -3.3707672e-06) triclinic box = (-8.3704887 -7.46944 -5.9945872) to (8.3704887 7.46944 5.9945872) with tilt (-7.5183138e-06 -0.45593866 -3.3716085e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199925 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020408814 estimated relative force accuracy = 6.1460537e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.045881611 -3.8217627 -8886.004 -6008.5188 -7191.2893 0.32781911 -2735.7648 0.19719929 -88.131943 -8769.8041 -5929.947 -7097.2507 0.32353231 -2699.99 0.19462057 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3725771010027045804 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3725771010027045804 8.3725771010027045804 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3725771010027045804 8.3725771010027045804 y final -7.4713035835227401549 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3725771010027045804 8.3725771010027045804 y final -7.4713035835227401549 7.4713035835227401549 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3725771010027045804 8.3725771010027045804 y final -7.4713035835227401549 7.4713035835227401549 z final -5.9960828530989482843 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3725771010027045804 8.3725771010027045804 y final -7.4713035835227401549 7.4713035835227401549 z final -5.9960828530989482843 5.9960828530989482843 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3725771010027045804 8.3725771010027045804 y final -7.4713035835227401549 7.4713035835227401549 z final -5.9960828530989482843 5.9960828530989482843 xy final -7.5201896618985013062e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3725771010027045804 8.3725771010027045804 y final -7.4713035835227401549 7.4713035835227401549 z final -5.9960828530989482843 5.9960828530989482843 xy final -7.5201896618985013062e-06 xz final -0.45605241446155114771 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3725771010027045804 8.3725771010027045804 y final -7.4713035835227401549 7.4713035835227401549 z final -5.9960828530989482843 5.9960828530989482843 xy final -7.5201896618985013062e-06 xz final -0.45605241446155114771 yz final -3.3724496797406625498e-06 remap Changing box ... triclinic box = (-8.3725771 -7.46944 -5.9945872) to (8.3725771 7.46944 5.9945872) with tilt (-7.5183138e-06 -0.45593866 -3.3716085e-06) triclinic box = (-8.3725771 -7.4713036 -5.9945872) to (8.3725771 7.4713036 5.9945872) with tilt (-7.5183138e-06 -0.45593866 -3.3716085e-06) triclinic box = (-8.3725771 -7.4713036 -5.9960829) to (8.3725771 7.4713036 5.9960829) with tilt (-7.5183138e-06 -0.45593866 -3.3716085e-06) triclinic box = (-8.3725771 -7.4713036 -5.9960829) to (8.3725771 7.4713036 5.9960829) with tilt (-7.5201897e-06 -0.45593866 -3.3716085e-06) triclinic box = (-8.3725771 -7.4713036 -5.9960829) to (8.3725771 7.4713036 5.9960829) with tilt (-7.5201897e-06 -0.45605241 -3.3716085e-06) triclinic box = (-8.3725771 -7.4713036 -5.9960829) to (8.3725771 7.4713036 5.9960829) with tilt (-7.5201897e-06 -0.45605241 -3.3724497e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198699 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020422643 estimated relative force accuracy = 6.1502184e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.051637398 -3.8216955 -9626.3946 -6750.8109 -7929.7814 0.32788272 -2738.8174 0.19765597 -88.130393 -9500.5128 -6662.5323 -7826.0857 0.32359508 -2703.0026 0.19507128 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3746655462760877242 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3746655462760877242 8.3746655462760877242 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3746655462760877242 8.3746655462760877242 y final -7.4731672162449944707 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3746655462760877242 8.3746655462760877242 y final -7.4731672162449944707 7.4731672162449944707 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3746655462760877242 8.3746655462760877242 y final -7.4731672162449944707 7.4731672162449944707 z final -5.9975785085873729585 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3746655462760877242 8.3746655462760877242 y final -7.4731672162449944707 7.4731672162449944707 z final -5.9975785085873729585 5.9975785085873729585 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3746655462760877242 8.3746655462760877242 y final -7.4731672162449944707 7.4731672162449944707 z final -5.9975785085873729585 5.9975785085873729585 xy final -7.5220654887036629934e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3746655462760877242 8.3746655462760877242 y final -7.4731672162449944707 7.4731672162449944707 z final -5.9975785085873729585 5.9975785085873729585 xy final -7.5220654887036629934e-06 xz final -0.45616617161157890781 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3746655462760877242 8.3746655462760877242 y final -7.4731672162449944707 7.4731672162449944707 z final -5.9975785085873729585 5.9975785085873729585 xy final -7.5220654887036629934e-06 xz final -0.45616617161157890781 yz final -3.3732908994163269421e-06 remap Changing box ... triclinic box = (-8.3746655 -7.4713036 -5.9960829) to (8.3746655 7.4713036 5.9960829) with tilt (-7.5201897e-06 -0.45605241 -3.3724497e-06) triclinic box = (-8.3746655 -7.4731672 -5.9960829) to (8.3746655 7.4731672 5.9960829) with tilt (-7.5201897e-06 -0.45605241 -3.3724497e-06) triclinic box = (-8.3746655 -7.4731672 -5.9975785) to (8.3746655 7.4731672 5.9975785) with tilt (-7.5201897e-06 -0.45605241 -3.3724497e-06) triclinic box = (-8.3746655 -7.4731672 -5.9975785) to (8.3746655 7.4731672 5.9975785) with tilt (-7.5220655e-06 -0.45605241 -3.3724497e-06) triclinic box = (-8.3746655 -7.4731672 -5.9975785) to (8.3746655 7.4731672 5.9975785) with tilt (-7.5220655e-06 -0.45616617 -3.3724497e-06) triclinic box = (-8.3746655 -7.4731672 -5.9975785) to (8.3746655 7.4731672 5.9975785) with tilt (-7.5220655e-06 -0.45616617 -3.3732909e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197474 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020436481 estimated relative force accuracy = 6.1543854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.057393453 -3.8216409 -10370.036 -7492.4617 -8672.4792 0.32830449 -2740.3417 0.19851819 -88.129133 -10234.43 -7394.4848 -8559.0715 0.32401134 -2704.5069 0.19592222 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3767539915494744207 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3767539915494744207 8.3767539915494744207 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3767539915494744207 8.3767539915494744207 y final -7.475030848967250563 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3767539915494744207 8.3767539915494744207 y final -7.475030848967250563 7.475030848967250563 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3767539915494744207 8.3767539915494744207 y final -7.475030848967250563 7.475030848967250563 z final -5.9990741640757994091 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3767539915494744207 8.3767539915494744207 y final -7.475030848967250563 7.475030848967250563 z final -5.9990741640757994091 5.9990741640757994091 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3767539915494744207 8.3767539915494744207 y final -7.475030848967250563 7.475030848967250563 z final -5.9990741640757994091 5.9990741640757994091 xy final -7.5239413155088263747e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3767539915494744207 8.3767539915494744207 y final -7.475030848967250563 7.475030848967250563 z final -5.9990741640757994091 5.9990741640757994091 xy final -7.5239413155088263747e-06 xz final -0.45627992876160677893 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3767539915494744207 8.3767539915494744207 y final -7.475030848967250563 7.475030848967250563 z final -5.9990741640757994091 5.9990741640757994091 xy final -7.5239413155088263747e-06 xz final -0.45627992876160677893 yz final -3.3741321190919921814e-06 remap Changing box ... triclinic box = (-8.376754 -7.4731672 -5.9975785) to (8.376754 7.4731672 5.9975785) with tilt (-7.5220655e-06 -0.45616617 -3.3732909e-06) triclinic box = (-8.376754 -7.4750308 -5.9975785) to (8.376754 7.4750308 5.9975785) with tilt (-7.5220655e-06 -0.45616617 -3.3732909e-06) triclinic box = (-8.376754 -7.4750308 -5.9990742) to (8.376754 7.4750308 5.9990742) with tilt (-7.5220655e-06 -0.45616617 -3.3732909e-06) triclinic box = (-8.376754 -7.4750308 -5.9990742) to (8.376754 7.4750308 5.9990742) with tilt (-7.5239413e-06 -0.45616617 -3.3732909e-06) triclinic box = (-8.376754 -7.4750308 -5.9990742) to (8.376754 7.4750308 5.9990742) with tilt (-7.5239413e-06 -0.45627993 -3.3732909e-06) triclinic box = (-8.376754 -7.4750308 -5.9990742) to (8.376754 7.4750308 5.9990742) with tilt (-7.5239413e-06 -0.45627993 -3.3741321e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196249 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020450326 estimated relative force accuracy = 6.158555e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.063150061 -3.8215814 -11112.987 -8233.4729 -9414.4543 0.32824235 -2741.9161 0.1978594 -88.127762 -10967.666 -8125.8059 -9291.344 0.32395001 -2706.0608 0.19527205 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90144 ave 90144 max 90144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90144 Ave neighs/atom = 417.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3788424368228593409 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3788424368228593409 8.3788424368228593409 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3788424368228593409 8.3788424368228593409 y final -7.476894481689505767 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3788424368228593409 8.3788424368228593409 y final -7.476894481689505767 7.476894481689505767 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3788424368228593409 8.3788424368228593409 y final -7.476894481689505767 7.476894481689505767 z final -6.0005698195642240833 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3788424368228593409 8.3788424368228593409 y final -7.476894481689505767 7.476894481689505767 z final -6.0005698195642240833 6.0005698195642240833 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3788424368228593409 8.3788424368228593409 y final -7.476894481689505767 7.476894481689505767 z final -6.0005698195642240833 6.0005698195642240833 xy final -7.5258171423139889089e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3788424368228593409 8.3788424368228593409 y final -7.476894481689505767 7.476894481689505767 z final -6.0005698195642240833 6.0005698195642240833 xy final -7.5258171423139889089e-06 xz final -0.45639368591163453903 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3788424368228593409 8.3788424368228593409 y final -7.476894481689505767 7.476894481689505767 z final -6.0005698195642240833 6.0005698195642240833 xy final -7.5258171423139889089e-06 xz final -0.45639368591163453903 yz final -3.3749733387676565738e-06 remap Changing box ... triclinic box = (-8.3788424 -7.4750308 -5.9990742) to (8.3788424 7.4750308 5.9990742) with tilt (-7.5239413e-06 -0.45627993 -3.3741321e-06) triclinic box = (-8.3788424 -7.4768945 -5.9990742) to (8.3788424 7.4768945 5.9990742) with tilt (-7.5239413e-06 -0.45627993 -3.3741321e-06) triclinic box = (-8.3788424 -7.4768945 -6.0005698) to (8.3788424 7.4768945 6.0005698) with tilt (-7.5239413e-06 -0.45627993 -3.3741321e-06) triclinic box = (-8.3788424 -7.4768945 -6.0005698) to (8.3788424 7.4768945 6.0005698) with tilt (-7.5258171e-06 -0.45627993 -3.3741321e-06) triclinic box = (-8.3788424 -7.4768945 -6.0005698) to (8.3788424 7.4768945 6.0005698) with tilt (-7.5258171e-06 -0.45639369 -3.3741321e-06) triclinic box = (-8.3788424 -7.4768945 -6.0005698) to (8.3788424 7.4768945 6.0005698) with tilt (-7.5258171e-06 -0.45639369 -3.3749733e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29195024 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002046418 estimated relative force accuracy = 6.162727e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.068909985 -3.8215141 -11854.803 -8973.1542 -10155.315 0.32712672 -2743.451 0.19827719 -88.126209 -11699.781 -8855.8146 -10022.517 0.32284897 -2707.5756 0.19568437 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90144 ave 90144 max 90144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90144 Ave neighs/atom = 417.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3809308820962460373 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3809308820962460373 8.3809308820962460373 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3809308820962460373 8.3809308820962460373 y final -7.4787581144117618592 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3809308820962460373 8.3809308820962460373 y final -7.4787581144117618592 7.4787581144117618592 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3809308820962460373 8.3809308820962460373 y final -7.4787581144117618592 7.4787581144117618592 z final -6.0020654750526505339 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3809308820962460373 8.3809308820962460373 y final -7.4787581144117618592 7.4787581144117618592 z final -6.0020654750526505339 6.0020654750526505339 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3809308820962460373 8.3809308820962460373 y final -7.4787581144117618592 7.4787581144117618592 z final -6.0020654750526505339 6.0020654750526505339 xy final -7.5276929691191522901e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3809308820962460373 8.3809308820962460373 y final -7.4787581144117618592 7.4787581144117618592 z final -6.0020654750526505339 6.0020654750526505339 xy final -7.5276929691191522901e-06 xz final -0.45650744306166241016 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3809308820962460373 8.3809308820962460373 y final -7.4787581144117618592 7.4787581144117618592 z final -6.0020654750526505339 6.0020654750526505339 xy final -7.5276929691191522901e-06 xz final -0.45650744306166241016 yz final -3.3758145584433218131e-06 remap Changing box ... triclinic box = (-8.3809309 -7.4768945 -6.0005698) to (8.3809309 7.4768945 6.0005698) with tilt (-7.5258171e-06 -0.45639369 -3.3749733e-06) triclinic box = (-8.3809309 -7.4787581 -6.0005698) to (8.3809309 7.4787581 6.0005698) with tilt (-7.5258171e-06 -0.45639369 -3.3749733e-06) triclinic box = (-8.3809309 -7.4787581 -6.0020655) to (8.3809309 7.4787581 6.0020655) with tilt (-7.5258171e-06 -0.45639369 -3.3749733e-06) triclinic box = (-8.3809309 -7.4787581 -6.0020655) to (8.3809309 7.4787581 6.0020655) with tilt (-7.527693e-06 -0.45639369 -3.3749733e-06) triclinic box = (-8.3809309 -7.4787581 -6.0020655) to (8.3809309 7.4787581 6.0020655) with tilt (-7.527693e-06 -0.45650744 -3.3749733e-06) triclinic box = (-8.3809309 -7.4787581 -6.0020655) to (8.3809309 7.4787581 6.0020655) with tilt (-7.527693e-06 -0.45650744 -3.3758146e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193799 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020478042 estimated relative force accuracy = 6.1669015e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.074671898 -3.8214415 -12595.244 -9712.2026 -10894.74 0.32686463 -2745.0917 0.19858229 -88.124535 -12430.539 -9585.1988 -10752.272 0.32259031 -2709.1948 0.19598548 Loop time of 3.31e-07 on 1 procs for 0 steps with 216 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90072 ave 90072 max 90072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90072 Ave neighs/atom = 417 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3830193273696309575 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3830193273696309575 8.3830193273696309575 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3830193273696309575 8.3830193273696309575 y final -7.4806217471340179515 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3830193273696309575 8.3830193273696309575 y final -7.4806217471340179515 7.4806217471340179515 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3830193273696309575 8.3830193273696309575 y final -7.4806217471340179515 7.4806217471340179515 z final -6.0035611305410769845 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3830193273696309575 8.3830193273696309575 y final -7.4806217471340179515 7.4806217471340179515 z final -6.0035611305410769845 6.0035611305410769845 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3830193273696309575 8.3830193273696309575 y final -7.4806217471340179515 7.4806217471340179515 z final -6.0035611305410769845 6.0035611305410769845 xy final -7.5295687959243156714e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3830193273696309575 8.3830193273696309575 y final -7.4806217471340179515 7.4806217471340179515 z final -6.0035611305410769845 6.0035611305410769845 xy final -7.5295687959243156714e-06 xz final -0.45662120021169028128 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3830193273696309575 8.3830193273696309575 y final -7.4806217471340179515 7.4806217471340179515 z final -6.0035611305410769845 6.0035611305410769845 xy final -7.5295687959243156714e-06 xz final -0.45662120021169028128 yz final -3.3766557781189870524e-06 remap Changing box ... triclinic box = (-8.3830193 -7.4787581 -6.0020655) to (8.3830193 7.4787581 6.0020655) with tilt (-7.527693e-06 -0.45650744 -3.3758146e-06) triclinic box = (-8.3830193 -7.4806217 -6.0020655) to (8.3830193 7.4806217 6.0020655) with tilt (-7.527693e-06 -0.45650744 -3.3758146e-06) triclinic box = (-8.3830193 -7.4806217 -6.0035611) to (8.3830193 7.4806217 6.0035611) with tilt (-7.527693e-06 -0.45650744 -3.3758146e-06) triclinic box = (-8.3830193 -7.4806217 -6.0035611) to (8.3830193 7.4806217 6.0035611) with tilt (-7.5295688e-06 -0.45650744 -3.3758146e-06) triclinic box = (-8.3830193 -7.4806217 -6.0035611) to (8.3830193 7.4806217 6.0035611) with tilt (-7.5295688e-06 -0.4566212 -3.3758146e-06) triclinic box = (-8.3830193 -7.4806217 -6.0035611) to (8.3830193 7.4806217 6.0035611) with tilt (-7.5295688e-06 -0.4566212 -3.3766558e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192574 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020491912 estimated relative force accuracy = 6.1710785e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.080431412 -3.8213631 -13334.907 -10449.973 -11633.628 0.32771376 -2746.3428 0.19758819 -88.122726 -13160.53 -10313.321 -11481.498 0.32342834 -2710.4296 0.19500438 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90072 ave 90072 max 90072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90072 Ave neighs/atom = 417 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3851077726430158776 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3851077726430158776 8.3851077726430158776 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3851077726430158776 8.3851077726430158776 y final -7.4824853798562722673 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3851077726430158776 8.3851077726430158776 y final -7.4824853798562722673 7.4824853798562722673 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3851077726430158776 8.3851077726430158776 y final -7.4824853798562722673 7.4824853798562722673 z final -6.0050567860295016587 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3851077726430158776 8.3851077726430158776 y final -7.4824853798562722673 7.4824853798562722673 z final -6.0050567860295016587 6.0050567860295016587 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3851077726430158776 8.3851077726430158776 y final -7.4824853798562722673 7.4824853798562722673 z final -6.0050567860295016587 6.0050567860295016587 xy final -7.5314446227294782056e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3851077726430158776 8.3851077726430158776 y final -7.4824853798562722673 7.4824853798562722673 z final -6.0050567860295016587 6.0050567860295016587 xy final -7.5314446227294782056e-06 xz final -0.45673495736171804138 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3851077726430158776 8.3851077726430158776 y final -7.4824853798562722673 7.4824853798562722673 z final -6.0050567860295016587 6.0050567860295016587 xy final -7.5314446227294782056e-06 xz final -0.45673495736171804138 yz final -3.3774969977946514448e-06 remap Changing box ... triclinic box = (-8.3851078 -7.4806217 -6.0035611) to (8.3851078 7.4806217 6.0035611) with tilt (-7.5295688e-06 -0.4566212 -3.3766558e-06) triclinic box = (-8.3851078 -7.4824854 -6.0035611) to (8.3851078 7.4824854 6.0035611) with tilt (-7.5295688e-06 -0.4566212 -3.3766558e-06) triclinic box = (-8.3851078 -7.4824854 -6.0050568) to (8.3851078 7.4824854 6.0050568) with tilt (-7.5295688e-06 -0.4566212 -3.3766558e-06) triclinic box = (-8.3851078 -7.4824854 -6.0050568) to (8.3851078 7.4824854 6.0050568) with tilt (-7.5314446e-06 -0.4566212 -3.3766558e-06) triclinic box = (-8.3851078 -7.4824854 -6.0050568) to (8.3851078 7.4824854 6.0050568) with tilt (-7.5314446e-06 -0.45673496 -3.3766558e-06) triclinic box = (-8.3851078 -7.4824854 -6.0050568) to (8.3851078 7.4824854 6.0050568) with tilt (-7.5314446e-06 -0.45673496 -3.377497e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191349 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002050579 estimated relative force accuracy = 6.1752579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.086188982 -3.8212839 -14074.936 -11187.965 -12372.722 0.3294074 -2747.8431 0.1996844 -88.120901 -13890.882 -11041.663 -12210.927 0.32509983 -2711.9103 0.19707318 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3871962179164025741 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3871962179164025741 8.3871962179164025741 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3871962179164025741 8.3871962179164025741 y final -7.4843490125785283595 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3871962179164025741 8.3871962179164025741 y final -7.4843490125785283595 7.4843490125785283595 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3871962179164025741 8.3871962179164025741 y final -7.4843490125785283595 7.4843490125785283595 z final -6.0065524415179281092 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3871962179164025741 8.3871962179164025741 y final -7.4843490125785283595 7.4843490125785283595 z final -6.0065524415179281092 6.0065524415179281092 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3871962179164025741 8.3871962179164025741 y final -7.4843490125785283595 7.4843490125785283595 z final -6.0065524415179281092 6.0065524415179281092 xy final -7.5333204495346415869e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3871962179164025741 8.3871962179164025741 y final -7.4843490125785283595 7.4843490125785283595 z final -6.0065524415179281092 6.0065524415179281092 xy final -7.5333204495346415869e-06 xz final -0.4568487145117459125 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3871962179164025741 8.3871962179164025741 y final -7.4843490125785283595 7.4843490125785283595 z final -6.0065524415179281092 6.0065524415179281092 xy final -7.5333204495346415869e-06 xz final -0.4568487145117459125 yz final -3.3783382174703166841e-06 remap Changing box ... triclinic box = (-8.3871962 -7.4824854 -6.0050568) to (8.3871962 7.4824854 6.0050568) with tilt (-7.5314446e-06 -0.45673496 -3.377497e-06) triclinic box = (-8.3871962 -7.484349 -6.0050568) to (8.3871962 7.484349 6.0050568) with tilt (-7.5314446e-06 -0.45673496 -3.377497e-06) triclinic box = (-8.3871962 -7.484349 -6.0065524) to (8.3871962 7.484349 6.0065524) with tilt (-7.5314446e-06 -0.45673496 -3.377497e-06) triclinic box = (-8.3871962 -7.484349 -6.0065524) to (8.3871962 7.484349 6.0065524) with tilt (-7.5333204e-06 -0.45673496 -3.377497e-06) triclinic box = (-8.3871962 -7.484349 -6.0065524) to (8.3871962 7.484349 6.0065524) with tilt (-7.5333204e-06 -0.45684871 -3.377497e-06) triclinic box = (-8.3871962 -7.484349 -6.0065524) to (8.3871962 7.484349 6.0065524) with tilt (-7.5333204e-06 -0.45684871 -3.3783382e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190125 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020519677 estimated relative force accuracy = 6.1794398e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.091947731 -3.8211986 -14814.297 -11924.699 -13111.079 0.32896269 -2749.4607 0.19804074 -88.118934 -14620.574 -11768.763 -12939.629 0.32466093 -2713.5068 0.19545102 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3892846631897892706 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3892846631897892706 8.3892846631897892706 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3892846631897892706 8.3892846631897892706 y final -7.4862126453007844518 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3892846631897892706 8.3892846631897892706 y final -7.4862126453007844518 7.4862126453007844518 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3892846631897892706 8.3892846631897892706 y final -7.4862126453007844518 7.4862126453007844518 z final -6.0080480970063545598 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3892846631897892706 8.3892846631897892706 y final -7.4862126453007844518 7.4862126453007844518 z final -6.0080480970063545598 6.0080480970063545598 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3892846631897892706 8.3892846631897892706 y final -7.4862126453007844518 7.4862126453007844518 z final -6.0080480970063545598 6.0080480970063545598 xy final -7.5351962763398049682e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3892846631897892706 8.3892846631897892706 y final -7.4862126453007844518 7.4862126453007844518 z final -6.0080480970063545598 6.0080480970063545598 xy final -7.5351962763398049682e-06 xz final -0.45696247166177378363 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3892846631897892706 8.3892846631897892706 y final -7.4862126453007844518 7.4862126453007844518 z final -6.0080480970063545598 6.0080480970063545598 xy final -7.5351962763398049682e-06 xz final -0.45696247166177378363 yz final -3.3791794371459819234e-06 remap Changing box ... triclinic box = (-8.3892847 -7.484349 -6.0065524) to (8.3892847 7.484349 6.0065524) with tilt (-7.5333204e-06 -0.45684871 -3.3783382e-06) triclinic box = (-8.3892847 -7.4862126 -6.0065524) to (8.3892847 7.4862126 6.0065524) with tilt (-7.5333204e-06 -0.45684871 -3.3783382e-06) triclinic box = (-8.3892847 -7.4862126 -6.0080481) to (8.3892847 7.4862126 6.0080481) with tilt (-7.5333204e-06 -0.45684871 -3.3783382e-06) triclinic box = (-8.3892847 -7.4862126 -6.0080481) to (8.3892847 7.4862126 6.0080481) with tilt (-7.5351963e-06 -0.45684871 -3.3783382e-06) triclinic box = (-8.3892847 -7.4862126 -6.0080481) to (8.3892847 7.4862126 6.0080481) with tilt (-7.5351963e-06 -0.45696247 -3.3783382e-06) triclinic box = (-8.3892847 -7.4862126 -6.0080481) to (8.3892847 7.4862126 6.0080481) with tilt (-7.5351963e-06 -0.45696247 -3.3791794e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291889 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020533572 estimated relative force accuracy = 6.1836242e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.097705901 -3.8211096 -15552.791 -12661.324 -13848.629 0.32985995 -2750.9842 0.1983477 -88.116881 -15349.411 -12495.755 -13667.534 0.32554646 -2715.0103 0.19575396 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3913731084631724144 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3913731084631724144 8.3913731084631724144 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3913731084631724144 8.3913731084631724144 y final -7.4880762780230396558 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3913731084631724144 8.3913731084631724144 y final -7.4880762780230396558 7.4880762780230396558 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3913731084631724144 8.3913731084631724144 y final -7.4880762780230396558 7.4880762780230396558 z final -6.009543752494779234 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3913731084631724144 8.3913731084631724144 y final -7.4880762780230396558 7.4880762780230396558 z final -6.009543752494779234 6.009543752494779234 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3913731084631724144 8.3913731084631724144 y final -7.4880762780230396558 7.4880762780230396558 z final -6.009543752494779234 6.009543752494779234 xy final -7.5370721031449675024e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3913731084631724144 8.3913731084631724144 y final -7.4880762780230396558 7.4880762780230396558 z final -6.009543752494779234 6.009543752494779234 xy final -7.5370721031449675024e-06 xz final -0.45707622881180154373 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3913731084631724144 8.3913731084631724144 y final -7.4880762780230396558 7.4880762780230396558 z final -6.009543752494779234 6.009543752494779234 xy final -7.5370721031449675024e-06 xz final -0.45707622881180154373 yz final -3.3800206568216463158e-06 remap Changing box ... triclinic box = (-8.3913731 -7.4862126 -6.0080481) to (8.3913731 7.4862126 6.0080481) with tilt (-7.5351963e-06 -0.45696247 -3.3791794e-06) triclinic box = (-8.3913731 -7.4880763 -6.0080481) to (8.3913731 7.4880763 6.0080481) with tilt (-7.5351963e-06 -0.45696247 -3.3791794e-06) triclinic box = (-8.3913731 -7.4880763 -6.0095438) to (8.3913731 7.4880763 6.0095438) with tilt (-7.5351963e-06 -0.45696247 -3.3791794e-06) triclinic box = (-8.3913731 -7.4880763 -6.0095438) to (8.3913731 7.4880763 6.0095438) with tilt (-7.5370721e-06 -0.45696247 -3.3791794e-06) triclinic box = (-8.3913731 -7.4880763 -6.0095438) to (8.3913731 7.4880763 6.0095438) with tilt (-7.5370721e-06 -0.45707623 -3.3791794e-06) triclinic box = (-8.3913731 -7.4880763 -6.0095438) to (8.3913731 7.4880763 6.0095438) with tilt (-7.5370721e-06 -0.45707623 -3.3800207e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187675 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020547475 estimated relative force accuracy = 6.187811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.10346462 -3.821016 -16290.696 -13397.182 -14585.578 0.32940005 -2752.5229 0.19846783 -88.114723 -16077.667 -13221.99 -14394.846 0.32509257 -2716.5289 0.19587252 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3934615537365591109 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3934615537365591109 8.3934615537365591109 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3934615537365591109 8.3934615537365591109 y final -7.489939910745295748 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3934615537365591109 8.3934615537365591109 y final -7.489939910745295748 7.489939910745295748 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3934615537365591109 8.3934615537365591109 y final -7.489939910745295748 7.489939910745295748 z final -6.0110394079832056846 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3934615537365591109 8.3934615537365591109 y final -7.489939910745295748 7.489939910745295748 z final -6.0110394079832056846 6.0110394079832056846 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3934615537365591109 8.3934615537365591109 y final -7.489939910745295748 7.489939910745295748 z final -6.0110394079832056846 6.0110394079832056846 xy final -7.5389479299501308836e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3934615537365591109 8.3934615537365591109 y final -7.489939910745295748 7.489939910745295748 z final -6.0110394079832056846 6.0110394079832056846 xy final -7.5389479299501308836e-06 xz final -0.45718998596182941485 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3934615537365591109 8.3934615537365591109 y final -7.489939910745295748 7.489939910745295748 z final -6.0110394079832056846 6.0110394079832056846 xy final -7.5389479299501308836e-06 xz final -0.45718998596182941485 yz final -3.3808618764973115551e-06 remap Changing box ... triclinic box = (-8.3934616 -7.4880763 -6.0095438) to (8.3934616 7.4880763 6.0095438) with tilt (-7.5370721e-06 -0.45707623 -3.3800207e-06) triclinic box = (-8.3934616 -7.4899399 -6.0095438) to (8.3934616 7.4899399 6.0095438) with tilt (-7.5370721e-06 -0.45707623 -3.3800207e-06) triclinic box = (-8.3934616 -7.4899399 -6.0110394) to (8.3934616 7.4899399 6.0110394) with tilt (-7.5370721e-06 -0.45707623 -3.3800207e-06) triclinic box = (-8.3934616 -7.4899399 -6.0110394) to (8.3934616 7.4899399 6.0110394) with tilt (-7.5389479e-06 -0.45707623 -3.3800207e-06) triclinic box = (-8.3934616 -7.4899399 -6.0110394) to (8.3934616 7.4899399 6.0110394) with tilt (-7.5389479e-06 -0.45718999 -3.3800207e-06) triclinic box = (-8.3934616 -7.4899399 -6.0110394) to (8.3934616 7.4899399 6.0110394) with tilt (-7.5389479e-06 -0.45718999 -3.3808619e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186451 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020561386 estimated relative force accuracy = 6.1920003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.10922411 -3.8209173 -17027.87 -14132.379 -15321.783 0.33018428 -2754.0855 0.19816979 -88.112447 -16805.201 -13947.574 -15121.424 0.32586655 -2718.0711 0.19557838 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89568 ave 89568 max 89568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89568 Ave neighs/atom = 414.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3955499990099440311 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3955499990099440311 8.3955499990099440311 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3955499990099440311 8.3955499990099440311 y final -7.4918035434675500639 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3955499990099440311 8.3955499990099440311 y final -7.4918035434675500639 7.4918035434675500639 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3955499990099440311 8.3955499990099440311 y final -7.4918035434675500639 7.4918035434675500639 z final -6.0125350634716303588 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3955499990099440311 8.3955499990099440311 y final -7.4918035434675500639 7.4918035434675500639 z final -6.0125350634716303588 6.0125350634716303588 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3955499990099440311 8.3955499990099440311 y final -7.4918035434675500639 7.4918035434675500639 z final -6.0125350634716303588 6.0125350634716303588 xy final -7.5408237567552925708e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3955499990099440311 8.3955499990099440311 y final -7.4918035434675500639 7.4918035434675500639 z final -6.0125350634716303588 6.0125350634716303588 xy final -7.5408237567552925708e-06 xz final -0.45730374311185717495 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3955499990099440311 8.3955499990099440311 y final -7.4918035434675500639 7.4918035434675500639 z final -6.0125350634716303588 6.0125350634716303588 xy final -7.5408237567552925708e-06 xz final -0.45730374311185717495 yz final -3.3817030961729759474e-06 remap Changing box ... triclinic box = (-8.39555 -7.4899399 -6.0110394) to (8.39555 7.4899399 6.0110394) with tilt (-7.5389479e-06 -0.45718999 -3.3808619e-06) triclinic box = (-8.39555 -7.4918035 -6.0110394) to (8.39555 7.4918035 6.0110394) with tilt (-7.5389479e-06 -0.45718999 -3.3808619e-06) triclinic box = (-8.39555 -7.4918035 -6.0125351) to (8.39555 7.4918035 6.0125351) with tilt (-7.5389479e-06 -0.45718999 -3.3808619e-06) triclinic box = (-8.39555 -7.4918035 -6.0125351) to (8.39555 7.4918035 6.0125351) with tilt (-7.5408238e-06 -0.45718999 -3.3808619e-06) triclinic box = (-8.39555 -7.4918035 -6.0125351) to (8.39555 7.4918035 6.0125351) with tilt (-7.5408238e-06 -0.45730374 -3.3808619e-06) triclinic box = (-8.39555 -7.4918035 -6.0125351) to (8.39555 7.4918035 6.0125351) with tilt (-7.5408238e-06 -0.45730374 -3.3817031e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185226 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020575305 estimated relative force accuracy = 6.1961921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0.11498379 -3.8208108 -17763.698 -14866.053 -16056.124 0.3290204 -2756.4785 0.19939829 -88.109991 -17531.407 -14671.654 -15846.162 0.32471788 -2720.4328 0.19679081 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89352 ave 89352 max 89352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89352 Ave neighs/atom = 413.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 101.63686801293880535 found at scale 0.99950000000000005507 at step number -2 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 8.3496042029954633534 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 8.3496042029954633534 y final -7.4508036235779284695 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 8.3496042029954633534 y final -7.4508036235779284695 7.4508036235779284695 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 8.3496042029954633534 y final -7.4508036235779284695 7.4508036235779284695 z final -5.9796306427262644334 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 8.3496042029954633534 y final -7.4508036235779284695 7.4508036235779284695 z final -5.9796306427262644334 5.9796306427262644334 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 8.3496042029954633534 y final -7.4508036235779284695 7.4508036235779284695 z final -5.9796306427262644334 5.9796306427262644334 xy final -7.4995555670417075005e-06 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 8.3496042029954633534 y final -7.4508036235779284695 7.4508036235779284695 z final -5.9796306427262644334 5.9796306427262644334 xy final -7.4995555670417075005e-06 xz final -0.45480108581124506495 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3496042029954633534 8.3496042029954633534 y final -7.4508036235779284695 7.4508036235779284695 z final -5.9796306427262644334 5.9796306427262644334 xy final -7.4995555670417075005e-06 xz final -0.45480108581124506495 yz final -3.3631962633083483051e-06 remap Changing box ... triclinic box = (-8.3496042 -7.4918035 -6.0125351) to (8.3496042 7.4918035 6.0125351) with tilt (-7.5408238e-06 -0.45730374 -3.3817031e-06) triclinic box = (-8.3496042 -7.4508036 -6.0125351) to (8.3496042 7.4508036 6.0125351) with tilt (-7.5408238e-06 -0.45730374 -3.3817031e-06) triclinic box = (-8.3496042 -7.4508036 -5.9796306) to (8.3496042 7.4508036 5.9796306) with tilt (-7.5408238e-06 -0.45730374 -3.3817031e-06) triclinic box = (-8.3496042 -7.4508036 -5.9796306) to (8.3496042 7.4508036 5.9796306) with tilt (-7.4995556e-06 -0.45730374 -3.3817031e-06) triclinic box = (-8.3496042 -7.4508036 -5.9796306) to (8.3496042 7.4508036 5.9796306) with tilt (-7.4995556e-06 -0.45480109 -3.3817031e-06) triclinic box = (-8.3496042 -7.4508036 -5.9796306) to (8.3496042 7.4508036 5.9796306) with tilt (-7.4995556e-06 -0.45480109 -3.3631963e-06) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28837843 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00027908272 estimated relative force accuracy = 8.4044931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19683 7200 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.18 | 15.18 | 15.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2403 0 -3.8220364 -1410.688 1444.2938 275.34491 0.32695204 -2721.71 0.19795677 -88.138254 -1392.2408 1425.4071 271.7443 0.32267658 -2686.1189 0.19536814 2426 0 -3.8220911 1.8012677 4.2530844 3.0373274 0.0068171293 -1.9129484 -0.002257301 -88.139516 1.777713 4.1974679 2.9976091 0.0067279835 -1.8879333 -0.0022277828 Loop time of 0.131931 on 1 procs for 23 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1382535592415 -88.1395163812294 -88.1395163812294 Force two-norm initial, final = 184.56608 0.011046333 Force max component initial, final = 162.67675 0.0093528726 Final line search alpha, max atom move = 0.0053764459 5.0285213e-05 Iterations, force evaluations = 23 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052201 | 0.052201 | 0.052201 | 0.0 | 39.57 Bond | 0.012032 | 0.012032 | 0.012032 | 0.0 | 9.12 Kspace | 0.023584 | 0.023584 | 0.023584 | 0.0 | 17.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053427 | 0.00053427 | 0.00053427 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3351e-05 | 2.3351e-05 | 2.3351e-05 | 0.0 | 0.02 Other | | 0.04356 | | | 33.01 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213737 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020242128 estimated relative force accuracy = 6.0958569e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2426 0.057050494 -3.8220907 0.65530306 -0.27628593 0.50868565 0.0065930014 0.25390261 -0.0028703485 -88.139507 0.64673384 -0.27267301 0.50203371 0.0065067865 0.25058239 -0.0028328137 2709 0.00080914374 -3.8221535 -2759.9144 -255.65378 -1142.2903 0.12991037 -2632.9108 0.077528634 -88.140955 -2723.8237 -252.31067 -1127.3529 0.12821157 -2598.4809 0.076514813 Loop time of 0.985884 on 1 procs for 283 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.1395065945435 -88.1409531504257 -88.1409547612672 Force two-norm initial, final = 17.105941 0.22845104 Force max component initial, final = 1.3156156 0.018659298 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 283 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54841 | 0.54841 | 0.54841 | 0.0 | 55.63 Bond | 0.12359 | 0.12359 | 0.12359 | 0.0 | 12.54 Kspace | 0.30654 | 0.30654 | 0.30654 | 0.0 | 31.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056511 | 0.0056511 | 0.0056511 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001686 | | | 0.17 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 11 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.3428403263933628153 variable xhi_orig string $(xhi) variable xhi_orig string 8.3428403263933628153 variable ylo_orig string $(ylo) variable ylo_orig string -7.4568233745853511607 variable yhi_orig string $(yhi) variable yhi_orig string 7.4568233745853511607 variable zlo_orig string $(zlo) variable zlo_orig string -5.9803004046122261173 variable zhi_orig string $(zhi) variable zhi_orig string 5.9803004046122261173 variable xy_orig string $(xy) variable xy_orig string -2.9902213470607803449e-06 variable xz_orig string $(xz) variable xz_orig string -0.49019559431106196623 variable yz_orig string $(yz) variable yz_orig string -1.2861382745641567522e-06 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3011261247613958858 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3011261247613958858 8.3011261247613958858 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3011261247613958858 8.3011261247613958858 y final -7.419539257712424174 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3011261247613958858 8.3011261247613958858 y final -7.419539257712424174 7.419539257712424174 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3011261247613958858 8.3011261247613958858 y final -7.419539257712424174 7.419539257712424174 z final -5.95039890258916504 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3011261247613958858 8.3011261247613958858 y final -7.419539257712424174 7.419539257712424174 z final -5.95039890258916504 5.95039890258916504 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3011261247613958858 8.3011261247613958858 y final -7.419539257712424174 7.419539257712424174 z final -5.95039890258916504 5.95039890258916504 xy final -2.9752702403254763903e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3011261247613958858 8.3011261247613958858 y final -7.419539257712424174 7.419539257712424174 z final -5.95039890258916504 5.95039890258916504 xy final -2.9752702403254763903e-06 xz final -0.48774461633950666473 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3011261247613958858 8.3011261247613958858 y final -7.419539257712424174 7.419539257712424174 z final -5.95039890258916504 5.95039890258916504 xy final -2.9752702403254763903e-06 xz final -0.48774461633950666473 yz final -1.2797075831913359378e-06 remap Changing box ... triclinic box = (-8.3011261 -7.4568234 -5.9803004) to (8.3011261 7.4568234 5.9803004) with tilt (-2.9902213e-06 -0.49019559 -1.2861383e-06) triclinic box = (-8.3011261 -7.4195393 -5.9803004) to (8.3011261 7.4195393 5.9803004) with tilt (-2.9902213e-06 -0.49019559 -1.2861383e-06) triclinic box = (-8.3011261 -7.4195393 -5.9503989) to (8.3011261 7.4195393 5.9503989) with tilt (-2.9902213e-06 -0.49019559 -1.2861383e-06) triclinic box = (-8.3011261 -7.4195393 -5.9503989) to (8.3011261 7.4195393 5.9503989) with tilt (-2.9752702e-06 -0.49019559 -1.2861383e-06) triclinic box = (-8.3011261 -7.4195393 -5.9503989) to (8.3011261 7.4195393 5.9503989) with tilt (-2.9752702e-06 -0.48774462 -1.2861383e-06) triclinic box = (-8.3011261 -7.4195393 -5.9503989) to (8.3011261 7.4195393 5.9503989) with tilt (-2.9752702e-06 -0.48774462 -1.2797076e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2923825 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019969455 estimated relative force accuracy = 6.0137422e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.11561042 -3.8214045 12407.349 14878.062 14009.466 0.13021442 -2607.6874 0.078842381 -88.123683 12245.101 14683.506 13826.268 0.12851164 -2573.5873 0.07781138 Loop time of 5.61e-07 on 1 procs for 0 steps with 216 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92376 ave 92376 max 92376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92376 Ave neighs/atom = 427.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13584.958479396011171 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3032118348429939658 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3032118348429939658 8.3032118348429939658 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3032118348429939658 8.3032118348429939658 y final -7.4214034635560706121 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3032118348429939658 8.3032118348429939658 y final -7.4214034635560706121 7.4214034635560706121 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3032118348429939658 8.3032118348429939658 y final -7.4214034635560706121 7.4214034635560706121 z final -5.9518939776903181382 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3032118348429939658 8.3032118348429939658 y final -7.4214034635560706121 7.4214034635560706121 z final -5.9518939776903181382 5.9518939776903181382 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3032118348429939658 8.3032118348429939658 y final -7.4214034635560706121 7.4214034635560706121 z final -5.9518939776903181382 5.9518939776903181382 xy final -2.9760177956622415245e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3032118348429939658 8.3032118348429939658 y final -7.4214034635560706121 7.4214034635560706121 z final -5.9518939776903181382 5.9518939776903181382 xy final -2.9760177956622415245e-06 xz final -0.48786716523808443258 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3032118348429939658 8.3032118348429939658 y final -7.4214034635560706121 7.4214034635560706121 z final -5.9518939776903181382 5.9518939776903181382 xy final -2.9760177956622415245e-06 xz final -0.48786716523808443258 yz final -1.2800291177599768938e-06 remap Changing box ... triclinic box = (-8.3032118 -7.4195393 -5.9503989) to (8.3032118 7.4195393 5.9503989) with tilt (-2.9752702e-06 -0.48774462 -1.2797076e-06) triclinic box = (-8.3032118 -7.4214035 -5.9503989) to (8.3032118 7.4214035 5.9503989) with tilt (-2.9752702e-06 -0.48774462 -1.2797076e-06) triclinic box = (-8.3032118 -7.4214035 -5.951894) to (8.3032118 7.4214035 5.951894) with tilt (-2.9752702e-06 -0.48774462 -1.2797076e-06) triclinic box = (-8.3032118 -7.4214035 -5.951894) to (8.3032118 7.4214035 5.951894) with tilt (-2.9760178e-06 -0.48774462 -1.2797076e-06) triclinic box = (-8.3032118 -7.4214035 -5.951894) to (8.3032118 7.4214035 5.951894) with tilt (-2.9760178e-06 -0.48786717 -1.2797076e-06) triclinic box = (-8.3032118 -7.4214035 -5.951894) to (8.3032118 7.4214035 5.951894) with tilt (-2.9760178e-06 -0.48786717 -1.2800291e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29237024 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019983011 estimated relative force accuracy = 6.0178245e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.10983752 -3.8214898 11641.33 14114.007 13244.404 0.12919093 -2609.2371 0.078188725 -88.12565 11489.099 13929.442 13071.21 0.12750153 -2575.1168 0.077166272 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92304 ave 92304 max 92304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92304 Ave neighs/atom = 427.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12829.917326159111326 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3052975449245938222 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3052975449245938222 8.3052975449245938222 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3052975449245938222 8.3052975449245938222 y final -7.4232676693997170503 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3052975449245938222 8.3052975449245938222 y final -7.4232676693997170503 7.4232676693997170503 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3052975449245938222 8.3052975449245938222 y final -7.4232676693997170503 7.4232676693997170503 z final -5.9533890527914712365 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3052975449245938222 8.3052975449245938222 y final -7.4232676693997170503 7.4232676693997170503 z final -5.9533890527914712365 5.9533890527914712365 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3052975449245938222 8.3052975449245938222 y final -7.4232676693997170503 7.4232676693997170503 z final -5.9533890527914712365 5.9533890527914712365 xy final -2.9767653509990070822e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3052975449245938222 8.3052975449245938222 y final -7.4232676693997170503 7.4232676693997170503 z final -5.9533890527914712365 5.9533890527914712365 xy final -2.9767653509990070822e-06 xz final -0.48798971413666220043 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3052975449245938222 8.3052975449245938222 y final -7.4232676693997170503 7.4232676693997170503 z final -5.9533890527914712365 5.9533890527914712365 xy final -2.9767653509990070822e-06 xz final -0.48798971413666220043 yz final -1.2803506523286180616e-06 remap Changing box ... triclinic box = (-8.3052975 -7.4214035 -5.951894) to (8.3052975 7.4214035 5.951894) with tilt (-2.9760178e-06 -0.48786717 -1.2800291e-06) triclinic box = (-8.3052975 -7.4232677 -5.951894) to (8.3052975 7.4232677 5.951894) with tilt (-2.9760178e-06 -0.48786717 -1.2800291e-06) triclinic box = (-8.3052975 -7.4232677 -5.9533891) to (8.3052975 7.4232677 5.9533891) with tilt (-2.9760178e-06 -0.48786717 -1.2800291e-06) triclinic box = (-8.3052975 -7.4232677 -5.9533891) to (8.3052975 7.4232677 5.9533891) with tilt (-2.9767654e-06 -0.48786717 -1.2800291e-06) triclinic box = (-8.3052975 -7.4232677 -5.9533891) to (8.3052975 7.4232677 5.9533891) with tilt (-2.9767654e-06 -0.48798971 -1.2800291e-06) triclinic box = (-8.3052975 -7.4232677 -5.9533891) to (8.3052975 7.4232677 5.9533891) with tilt (-2.9767654e-06 -0.48798971 -1.2803507e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29235798 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019996576 estimated relative force accuracy = 6.0219094e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.10406437 -3.8215641 10877.25 13352.025 12480.934 0.12919467 -2610.2352 0.078229972 -88.127361 10735.011 13177.424 12317.724 0.12750522 -2576.1018 0.07720698 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92304 ave 92304 max 92304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92304 Ave neighs/atom = 427.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12076.719591746763399 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3073832550061919022 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3073832550061919022 8.3073832550061919022 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3073832550061919022 8.3073832550061919022 y final -7.4251318752433634884 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3073832550061919022 8.3073832550061919022 y final -7.4251318752433634884 7.4251318752433634884 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3073832550061919022 8.3073832550061919022 y final -7.4251318752433634884 7.4251318752433634884 z final -5.9548841278926243348 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3073832550061919022 8.3073832550061919022 y final -7.4251318752433634884 7.4251318752433634884 z final -5.9548841278926243348 5.9548841278926243348 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3073832550061919022 8.3073832550061919022 y final -7.4251318752433634884 7.4251318752433634884 z final -5.9548841278926243348 5.9548841278926243348 xy final -2.9775129063357722164e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3073832550061919022 8.3073832550061919022 y final -7.4251318752433634884 7.4251318752433634884 z final -5.9548841278926243348 5.9548841278926243348 xy final -2.9775129063357722164e-06 xz final -0.48811226303523996828 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3073832550061919022 8.3073832550061919022 y final -7.4251318752433634884 7.4251318752433634884 z final -5.9548841278926243348 5.9548841278926243348 xy final -2.9775129063357722164e-06 xz final -0.48811226303523996828 yz final -1.2806721868972590176e-06 remap Changing box ... triclinic box = (-8.3073833 -7.4232677 -5.9533891) to (8.3073833 7.4232677 5.9533891) with tilt (-2.9767654e-06 -0.48798971 -1.2803507e-06) triclinic box = (-8.3073833 -7.4251319 -5.9533891) to (8.3073833 7.4251319 5.9533891) with tilt (-2.9767654e-06 -0.48798971 -1.2803507e-06) triclinic box = (-8.3073833 -7.4251319 -5.9548841) to (8.3073833 7.4251319 5.9548841) with tilt (-2.9767654e-06 -0.48798971 -1.2803507e-06) triclinic box = (-8.3073833 -7.4251319 -5.9548841) to (8.3073833 7.4251319 5.9548841) with tilt (-2.9775129e-06 -0.48798971 -1.2803507e-06) triclinic box = (-8.3073833 -7.4251319 -5.9548841) to (8.3073833 7.4251319 5.9548841) with tilt (-2.9775129e-06 -0.48811226 -1.2803507e-06) triclinic box = (-8.3073833 -7.4251319 -5.9548841) to (8.3073833 7.4251319 5.9548841) with tilt (-2.9775129e-06 -0.48811226 -1.2806722e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29234572 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020010148 estimated relative force accuracy = 6.0259967e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.09829071 -3.8216404 10112.683 12589.403 11717.334 0.12982027 -2611.8093 0.078207924 -88.129121 9980.4419 12424.774 11564.11 0.12812265 -2577.6554 0.07718522 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92160 ave 92160 max 92160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92160 Ave neighs/atom = 426.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11323.108673672199075 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3094689650877899822 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3094689650877899822 8.3094689650877899822 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3094689650877899822 8.3094689650877899822 y final -7.4269960810870099266 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3094689650877899822 8.3094689650877899822 y final -7.4269960810870099266 7.4269960810870099266 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3094689650877899822 8.3094689650877899822 y final -7.4269960810870099266 7.4269960810870099266 z final -5.9563792029937774331 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3094689650877899822 8.3094689650877899822 y final -7.4269960810870099266 7.4269960810870099266 z final -5.9563792029937774331 5.9563792029937774331 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3094689650877899822 8.3094689650877899822 y final -7.4269960810870099266 7.4269960810870099266 z final -5.9563792029937774331 5.9563792029937774331 xy final -2.9782604616725373506e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3094689650877899822 8.3094689650877899822 y final -7.4269960810870099266 7.4269960810870099266 z final -5.9563792029937774331 5.9563792029937774331 xy final -2.9782604616725373506e-06 xz final -0.48823481193381773613 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3094689650877899822 8.3094689650877899822 y final -7.4269960810870099266 7.4269960810870099266 z final -5.9563792029937774331 5.9563792029937774331 xy final -2.9782604616725373506e-06 xz final -0.48823481193381773613 yz final -1.2809937214659001854e-06 remap Changing box ... triclinic box = (-8.309469 -7.4251319 -5.9548841) to (8.309469 7.4251319 5.9548841) with tilt (-2.9775129e-06 -0.48811226 -1.2806722e-06) triclinic box = (-8.309469 -7.4269961 -5.9548841) to (8.309469 7.4269961 5.9548841) with tilt (-2.9775129e-06 -0.48811226 -1.2806722e-06) triclinic box = (-8.309469 -7.4269961 -5.9563792) to (8.309469 7.4269961 5.9563792) with tilt (-2.9775129e-06 -0.48811226 -1.2806722e-06) triclinic box = (-8.309469 -7.4269961 -5.9563792) to (8.309469 7.4269961 5.9563792) with tilt (-2.9782605e-06 -0.48811226 -1.2806722e-06) triclinic box = (-8.309469 -7.4269961 -5.9563792) to (8.309469 7.4269961 5.9563792) with tilt (-2.9782605e-06 -0.48823481 -1.2806722e-06) triclinic box = (-8.309469 -7.4269961 -5.9563792) to (8.309469 7.4269961 5.9563792) with tilt (-2.9782605e-06 -0.48823481 -1.2809937e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29233346 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020023729 estimated relative force accuracy = 6.0300864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.092516949 -3.8217114 9348.9305 11827.625 10954.533 0.13030562 -2613.3509 0.077410227 -88.13076 9226.6771 11672.958 10811.284 0.12860165 -2579.1768 0.076397955 Loop time of 3.5e-07 on 1 procs for 0 steps with 216 atoms 285.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92088 ave 92088 max 92088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92088 Ave neighs/atom = 426.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10570.306368639749053 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3115546751693880623 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3115546751693880623 8.3115546751693880623 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3115546751693880623 8.3115546751693880623 y final -7.4288602869306554766 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3115546751693880623 8.3115546751693880623 y final -7.4288602869306554766 7.4288602869306554766 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3115546751693880623 8.3115546751693880623 y final -7.4288602869306554766 7.4288602869306554766 z final -5.9578742780949296431 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3115546751693880623 8.3115546751693880623 y final -7.4288602869306554766 7.4288602869306554766 z final -5.9578742780949296431 5.9578742780949296431 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3115546751693880623 8.3115546751693880623 y final -7.4288602869306554766 7.4288602869306554766 z final -5.9578742780949296431 5.9578742780949296431 xy final -2.9790080170093024848e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3115546751693880623 8.3115546751693880623 y final -7.4288602869306554766 7.4288602869306554766 z final -5.9578742780949296431 5.9578742780949296431 xy final -2.9790080170093024848e-06 xz final -0.48835736083239544847 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3115546751693880623 8.3115546751693880623 y final -7.4288602869306554766 7.4288602869306554766 z final -5.9578742780949296431 5.9578742780949296431 xy final -2.9790080170093024848e-06 xz final -0.48835736083239544847 yz final -1.2813152560345411414e-06 remap Changing box ... triclinic box = (-8.3115547 -7.4269961 -5.9563792) to (8.3115547 7.4269961 5.9563792) with tilt (-2.9782605e-06 -0.48823481 -1.2809937e-06) triclinic box = (-8.3115547 -7.4288603 -5.9563792) to (8.3115547 7.4288603 5.9563792) with tilt (-2.9782605e-06 -0.48823481 -1.2809937e-06) triclinic box = (-8.3115547 -7.4288603 -5.9578743) to (8.3115547 7.4288603 5.9578743) with tilt (-2.9782605e-06 -0.48823481 -1.2809937e-06) triclinic box = (-8.3115547 -7.4288603 -5.9578743) to (8.3115547 7.4288603 5.9578743) with tilt (-2.979008e-06 -0.48823481 -1.2809937e-06) triclinic box = (-8.3115547 -7.4288603 -5.9578743) to (8.3115547 7.4288603 5.9578743) with tilt (-2.979008e-06 -0.48835736 -1.2809937e-06) triclinic box = (-8.3115547 -7.4288603 -5.9578743) to (8.3115547 7.4288603 5.9578743) with tilt (-2.979008e-06 -0.48835736 -1.2813153e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2923212 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020037317 estimated relative force accuracy = 6.0341786e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.086742619 -3.8217769 8585.9713 11066.528 10192.514 0.13063714 -2614.887 0.078185381 -88.13227 8473.6948 10921.814 10059.229 0.12892884 -2580.6928 0.077162972 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91872 ave 91872 max 91872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91872 Ave neighs/atom = 425.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9818.2459773634436715 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3136403852509861423 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3136403852509861423 8.3136403852509861423 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3136403852509861423 8.3136403852509861423 y final -7.4307244927743028029 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3136403852509861423 8.3136403852509861423 y final -7.4307244927743028029 7.4307244927743028029 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3136403852509861423 8.3136403852509861423 y final -7.4307244927743028029 7.4307244927743028029 z final -5.9593693531960836296 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3136403852509861423 8.3136403852509861423 y final -7.4307244927743028029 7.4307244927743028029 z final -5.9593693531960836296 5.9593693531960836296 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3136403852509861423 8.3136403852509861423 y final -7.4307244927743028029 7.4307244927743028029 z final -5.9593693531960836296 5.9593693531960836296 xy final -2.979755572346067619e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3136403852509861423 8.3136403852509861423 y final -7.4307244927743028029 7.4307244927743028029 z final -5.9593693531960836296 5.9593693531960836296 xy final -2.979755572346067619e-06 xz final -0.48847990973097327183 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3136403852509861423 8.3136403852509861423 y final -7.4307244927743028029 7.4307244927743028029 z final -5.9593693531960836296 5.9593693531960836296 xy final -2.979755572346067619e-06 xz final -0.48847990973097327183 yz final -1.2816367906031823092e-06 remap Changing box ... triclinic box = (-8.3136404 -7.4288603 -5.9578743) to (8.3136404 7.4288603 5.9578743) with tilt (-2.979008e-06 -0.48835736 -1.2813153e-06) triclinic box = (-8.3136404 -7.4307245 -5.9578743) to (8.3136404 7.4307245 5.9578743) with tilt (-2.979008e-06 -0.48835736 -1.2813153e-06) triclinic box = (-8.3136404 -7.4307245 -5.9593694) to (8.3136404 7.4307245 5.9593694) with tilt (-2.979008e-06 -0.48835736 -1.2813153e-06) triclinic box = (-8.3136404 -7.4307245 -5.9593694) to (8.3136404 7.4307245 5.9593694) with tilt (-2.9797556e-06 -0.48835736 -1.2813153e-06) triclinic box = (-8.3136404 -7.4307245 -5.9593694) to (8.3136404 7.4307245 5.9593694) with tilt (-2.9797556e-06 -0.48847991 -1.2813153e-06) triclinic box = (-8.3136404 -7.4307245 -5.9593694) to (8.3136404 7.4307245 5.9593694) with tilt (-2.9797556e-06 -0.48847991 -1.2816368e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29230894 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020050914 estimated relative force accuracy = 6.0382733e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.08096795 -3.8218352 7824.5184 10307.335 9431.6748 0.12927792 -2615.8839 0.076729792 -88.133614 7722.1993 10172.549 9308.3393 0.12758739 -2581.6767 0.075726417 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91872 ave 91872 max 91872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91872 Ave neighs/atom = 425.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9067.695832905907082 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3157260953325842223 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3157260953325842223 8.3157260953325842223 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3157260953325842223 8.3157260953325842223 y final -7.4325886986179492411 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3157260953325842223 8.3157260953325842223 y final -7.4325886986179492411 7.4325886986179492411 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3157260953325842223 8.3157260953325842223 y final -7.4325886986179492411 7.4325886986179492411 z final -5.9608644282972367279 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3157260953325842223 8.3157260953325842223 y final -7.4325886986179492411 7.4325886986179492411 z final -5.9608644282972367279 5.9608644282972367279 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3157260953325842223 8.3157260953325842223 y final -7.4325886986179492411 7.4325886986179492411 z final -5.9608644282972367279 5.9608644282972367279 xy final -2.9805031276828327532e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3157260953325842223 8.3157260953325842223 y final -7.4325886986179492411 7.4325886986179492411 z final -5.9608644282972367279 5.9608644282972367279 xy final -2.9805031276828327532e-06 xz final -0.48860245862955103968 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3157260953325842223 8.3157260953325842223 y final -7.4325886986179492411 7.4325886986179492411 z final -5.9608644282972367279 5.9608644282972367279 xy final -2.9805031276828327532e-06 xz final -0.48860245862955103968 yz final -1.2819583251718232652e-06 remap Changing box ... triclinic box = (-8.3157261 -7.4307245 -5.9593694) to (8.3157261 7.4307245 5.9593694) with tilt (-2.9797556e-06 -0.48847991 -1.2816368e-06) triclinic box = (-8.3157261 -7.4325887 -5.9593694) to (8.3157261 7.4325887 5.9593694) with tilt (-2.9797556e-06 -0.48847991 -1.2816368e-06) triclinic box = (-8.3157261 -7.4325887 -5.9608644) to (8.3157261 7.4325887 5.9608644) with tilt (-2.9797556e-06 -0.48847991 -1.2816368e-06) triclinic box = (-8.3157261 -7.4325887 -5.9608644) to (8.3157261 7.4325887 5.9608644) with tilt (-2.9805031e-06 -0.48847991 -1.2816368e-06) triclinic box = (-8.3157261 -7.4325887 -5.9608644) to (8.3157261 7.4325887 5.9608644) with tilt (-2.9805031e-06 -0.48860246 -1.2816368e-06) triclinic box = (-8.3157261 -7.4325887 -5.9608644) to (8.3157261 7.4325887 5.9608644) with tilt (-2.9805031e-06 -0.48860246 -1.2819583e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29229668 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020064519 estimated relative force accuracy = 6.0423704e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.075191895 -3.821891 7063.1478 9547.9741 8671.3143 0.13058235 -2617.5268 0.077166938 -88.1349 6970.7849 9423.1178 8557.9218 0.12887476 -2583.2981 0.076157846 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91872 ave 91872 max 91872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91872 Ave neighs/atom = 425.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8317.2748488142024144 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3178118054141823023 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3178118054141823023 8.3178118054141823023 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3178118054141823023 8.3178118054141823023 y final -7.434452904461594791 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3178118054141823023 8.3178118054141823023 y final -7.434452904461594791 7.434452904461594791 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3178118054141823023 8.3178118054141823023 y final -7.434452904461594791 7.434452904461594791 z final -5.9623595033983898261 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3178118054141823023 8.3178118054141823023 y final -7.434452904461594791 7.434452904461594791 z final -5.9623595033983898261 5.9623595033983898261 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3178118054141823023 8.3178118054141823023 y final -7.434452904461594791 7.434452904461594791 z final -5.9623595033983898261 5.9623595033983898261 xy final -2.9812506830195978874e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3178118054141823023 8.3178118054141823023 y final -7.434452904461594791 7.434452904461594791 z final -5.9623595033983898261 5.9623595033983898261 xy final -2.9812506830195978874e-06 xz final -0.48872500752812875202 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3178118054141823023 8.3178118054141823023 y final -7.434452904461594791 7.434452904461594791 z final -5.9623595033983898261 5.9623595033983898261 xy final -2.9812506830195978874e-06 xz final -0.48872500752812875202 yz final -1.2822798597404642212e-06 remap Changing box ... triclinic box = (-8.3178118 -7.4325887 -5.9608644) to (8.3178118 7.4325887 5.9608644) with tilt (-2.9805031e-06 -0.48860246 -1.2819583e-06) triclinic box = (-8.3178118 -7.4344529 -5.9608644) to (8.3178118 7.4344529 5.9608644) with tilt (-2.9805031e-06 -0.48860246 -1.2819583e-06) triclinic box = (-8.3178118 -7.4344529 -5.9623595) to (8.3178118 7.4344529 5.9623595) with tilt (-2.9805031e-06 -0.48860246 -1.2819583e-06) triclinic box = (-8.3178118 -7.4344529 -5.9623595) to (8.3178118 7.4344529 5.9623595) with tilt (-2.9812507e-06 -0.48860246 -1.2819583e-06) triclinic box = (-8.3178118 -7.4344529 -5.9623595) to (8.3178118 7.4344529 5.9623595) with tilt (-2.9812507e-06 -0.48872501 -1.2819583e-06) triclinic box = (-8.3178118 -7.4344529 -5.9623595) to (8.3178118 7.4344529 5.9623595) with tilt (-2.9812507e-06 -0.48872501 -1.2822799e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29228442 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020078133 estimated relative force accuracy = 6.04647e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.069416556 -3.8219394 6302.4668 8789.3148 7912.8928 0.13059175 -2618.8322 0.077000892 -88.136017 6220.0511 8674.3793 7809.418 0.12888403 -2584.5865 0.075993971 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91872 ave 91872 max 91872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91872 Ave neighs/atom = 425.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7567.949484521697741 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3198975154957803824 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3198975154957803824 8.3198975154957803824 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3198975154957803824 8.3198975154957803824 y final -7.4363171103052412292 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3198975154957803824 8.3198975154957803824 y final -7.4363171103052412292 7.4363171103052412292 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3198975154957803824 8.3198975154957803824 y final -7.4363171103052412292 7.4363171103052412292 z final -5.9638545784995420362 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3198975154957803824 8.3198975154957803824 y final -7.4363171103052412292 7.4363171103052412292 z final -5.9638545784995420362 5.9638545784995420362 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3198975154957803824 8.3198975154957803824 y final -7.4363171103052412292 7.4363171103052412292 z final -5.9638545784995420362 5.9638545784995420362 xy final -2.9819982383563630216e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3198975154957803824 8.3198975154957803824 y final -7.4363171103052412292 7.4363171103052412292 z final -5.9638545784995420362 5.9638545784995420362 xy final -2.9819982383563630216e-06 xz final -0.48884755642670651987 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3198975154957803824 8.3198975154957803824 y final -7.4363171103052412292 7.4363171103052412292 z final -5.9638545784995420362 5.9638545784995420362 xy final -2.9819982383563630216e-06 xz final -0.48884755642670651987 yz final -1.2826013943091051772e-06 remap Changing box ... triclinic box = (-8.3198975 -7.4344529 -5.9623595) to (8.3198975 7.4344529 5.9623595) with tilt (-2.9812507e-06 -0.48872501 -1.2822799e-06) triclinic box = (-8.3198975 -7.4363171 -5.9623595) to (8.3198975 7.4363171 5.9623595) with tilt (-2.9812507e-06 -0.48872501 -1.2822799e-06) triclinic box = (-8.3198975 -7.4363171 -5.9638546) to (8.3198975 7.4363171 5.9638546) with tilt (-2.9812507e-06 -0.48872501 -1.2822799e-06) triclinic box = (-8.3198975 -7.4363171 -5.9638546) to (8.3198975 7.4363171 5.9638546) with tilt (-2.9819982e-06 -0.48872501 -1.2822799e-06) triclinic box = (-8.3198975 -7.4363171 -5.9638546) to (8.3198975 7.4363171 5.9638546) with tilt (-2.9819982e-06 -0.48884756 -1.2822799e-06) triclinic box = (-8.3198975 -7.4363171 -5.9638546) to (8.3198975 7.4363171 5.9638546) with tilt (-2.9819982e-06 -0.48884756 -1.2826014e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29227216 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020091754 estimated relative force accuracy = 6.050572e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.06364092 -3.8219829 5543.7805 8031.4964 7153.7701 0.13077573 -2620.4936 0.077896622 -88.13702 5471.286 7926.4707 7060.2221 0.12906561 -2586.2261 0.076877989 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91440 ave 91440 max 91440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91440 Ave neighs/atom = 423.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6819.32627871020577 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3219832255773802387 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3219832255773802387 8.3219832255773802387 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3219832255773802387 8.3219832255773802387 y final -7.4381813161488885555 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3219832255773802387 8.3219832255773802387 y final -7.4381813161488885555 7.4381813161488885555 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3219832255773802387 8.3219832255773802387 y final -7.4381813161488885555 7.4381813161488885555 z final -5.9653496536006960227 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3219832255773802387 8.3219832255773802387 y final -7.4381813161488885555 7.4381813161488885555 z final -5.9653496536006960227 5.9653496536006960227 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3219832255773802387 8.3219832255773802387 y final -7.4381813161488885555 7.4381813161488885555 z final -5.9653496536006960227 5.9653496536006960227 xy final -2.9827457936931285794e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3219832255773802387 8.3219832255773802387 y final -7.4381813161488885555 7.4381813161488885555 z final -5.9653496536006960227 5.9653496536006960227 xy final -2.9827457936931285794e-06 xz final -0.48897010532528434323 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3219832255773802387 8.3219832255773802387 y final -7.4381813161488885555 7.4381813161488885555 z final -5.9653496536006960227 5.9653496536006960227 xy final -2.9827457936931285794e-06 xz final -0.48897010532528434323 yz final -1.282922928877746345e-06 remap Changing box ... triclinic box = (-8.3219832 -7.4363171 -5.9638546) to (8.3219832 7.4363171 5.9638546) with tilt (-2.9819982e-06 -0.48884756 -1.2826014e-06) triclinic box = (-8.3219832 -7.4381813 -5.9638546) to (8.3219832 7.4381813 5.9638546) with tilt (-2.9819982e-06 -0.48884756 -1.2826014e-06) triclinic box = (-8.3219832 -7.4381813 -5.9653497) to (8.3219832 7.4381813 5.9653497) with tilt (-2.9819982e-06 -0.48884756 -1.2826014e-06) triclinic box = (-8.3219832 -7.4381813 -5.9653497) to (8.3219832 7.4381813 5.9653497) with tilt (-2.9827458e-06 -0.48884756 -1.2826014e-06) triclinic box = (-8.3219832 -7.4381813 -5.9653497) to (8.3219832 7.4381813 5.9653497) with tilt (-2.9827458e-06 -0.48897011 -1.2826014e-06) triclinic box = (-8.3219832 -7.4381813 -5.9653497) to (8.3219832 7.4381813 5.9653497) with tilt (-2.9827458e-06 -0.48897011 -1.2829229e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29225991 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020105383 estimated relative force accuracy = 6.0546765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.057867862 -3.8220219 4785.513 7275.1028 6395.9993 0.13185678 -2621.3043 0.078007233 -88.13792 4722.9341 7179.9682 6312.3605 0.13013252 -2587.0262 0.076987153 Loop time of 3.3e-07 on 1 procs for 0 steps with 216 atoms 303.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91440 ave 91440 max 91440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91440 Ave neighs/atom = 423.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6071.754278162380615 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3240689356589783188 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3240689356589783188 8.3240689356589783188 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3240689356589783188 8.3240689356589783188 y final -7.4400455219925341055 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3240689356589783188 8.3240689356589783188 y final -7.4400455219925341055 7.4400455219925341055 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3240689356589783188 8.3240689356589783188 y final -7.4400455219925341055 7.4400455219925341055 z final -5.966844728701849121 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3240689356589783188 8.3240689356589783188 y final -7.4400455219925341055 7.4400455219925341055 z final -5.966844728701849121 5.966844728701849121 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3240689356589783188 8.3240689356589783188 y final -7.4400455219925341055 7.4400455219925341055 z final -5.966844728701849121 5.966844728701849121 xy final -2.9834933490298937136e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3240689356589783188 8.3240689356589783188 y final -7.4400455219925341055 7.4400455219925341055 z final -5.966844728701849121 5.966844728701849121 xy final -2.9834933490298937136e-06 xz final -0.48909265422386211108 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3240689356589783188 8.3240689356589783188 y final -7.4400455219925341055 7.4400455219925341055 z final -5.966844728701849121 5.966844728701849121 xy final -2.9834933490298937136e-06 xz final -0.48909265422386211108 yz final -1.2832444634463875128e-06 remap Changing box ... triclinic box = (-8.3240689 -7.4381813 -5.9653497) to (8.3240689 7.4381813 5.9653497) with tilt (-2.9827458e-06 -0.48897011 -1.2829229e-06) triclinic box = (-8.3240689 -7.4400455 -5.9653497) to (8.3240689 7.4400455 5.9653497) with tilt (-2.9827458e-06 -0.48897011 -1.2829229e-06) triclinic box = (-8.3240689 -7.4400455 -5.9668447) to (8.3240689 7.4400455 5.9668447) with tilt (-2.9827458e-06 -0.48897011 -1.2829229e-06) triclinic box = (-8.3240689 -7.4400455 -5.9668447) to (8.3240689 7.4400455 5.9668447) with tilt (-2.9834933e-06 -0.48897011 -1.2829229e-06) triclinic box = (-8.3240689 -7.4400455 -5.9668447) to (8.3240689 7.4400455 5.9668447) with tilt (-2.9834933e-06 -0.48909265 -1.2829229e-06) triclinic box = (-8.3240689 -7.4400455 -5.9668447) to (8.3240689 7.4400455 5.9668447) with tilt (-2.9834933e-06 -0.48909265 -1.2832445e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29224765 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020119021 estimated relative force accuracy = 6.0587835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.052091917 -3.8220594 4026.956 6518.4174 5638.3981 0.13173893 -2622.8524 0.077638158 -88.138785 3974.2965 6433.1778 5564.6663 0.13001622 -2588.554 0.076622905 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5324.0468734705928 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3261546457405763988 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3261546457405763988 8.3261546457405763988 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3261546457405763988 8.3261546457405763988 y final -7.4419097278361805436 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3261546457405763988 8.3261546457405763988 y final -7.4419097278361805436 7.4419097278361805436 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3261546457405763988 8.3261546457405763988 y final -7.4419097278361805436 7.4419097278361805436 z final -5.9683398038030013311 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3261546457405763988 8.3261546457405763988 y final -7.4419097278361805436 7.4419097278361805436 z final -5.9683398038030013311 5.9683398038030013311 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3261546457405763988 8.3261546457405763988 y final -7.4419097278361805436 7.4419097278361805436 z final -5.9683398038030013311 5.9683398038030013311 xy final -2.9842409043666588478e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3261546457405763988 8.3261546457405763988 y final -7.4419097278361805436 7.4419097278361805436 z final -5.9683398038030013311 5.9683398038030013311 xy final -2.9842409043666588478e-06 xz final -0.48921520312243982342 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3261546457405763988 8.3261546457405763988 y final -7.4419097278361805436 7.4419097278361805436 z final -5.9683398038030013311 5.9683398038030013311 xy final -2.9842409043666588478e-06 xz final -0.48921520312243982342 yz final -1.2835659980150284688e-06 remap Changing box ... triclinic box = (-8.3261546 -7.4400455 -5.9668447) to (8.3261546 7.4400455 5.9668447) with tilt (-2.9834933e-06 -0.48909265 -1.2832445e-06) triclinic box = (-8.3261546 -7.4419097 -5.9668447) to (8.3261546 7.4419097 5.9668447) with tilt (-2.9834933e-06 -0.48909265 -1.2832445e-06) triclinic box = (-8.3261546 -7.4419097 -5.9683398) to (8.3261546 7.4419097 5.9683398) with tilt (-2.9834933e-06 -0.48909265 -1.2832445e-06) triclinic box = (-8.3261546 -7.4419097 -5.9683398) to (8.3261546 7.4419097 5.9683398) with tilt (-2.9842409e-06 -0.48909265 -1.2832445e-06) triclinic box = (-8.3261546 -7.4419097 -5.9683398) to (8.3261546 7.4419097 5.9683398) with tilt (-2.9842409e-06 -0.4892152 -1.2832445e-06) triclinic box = (-8.3261546 -7.4419097 -5.9683398) to (8.3261546 7.4419097 5.9683398) with tilt (-2.9842409e-06 -0.4892152 -1.283566e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2922354 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020132667 estimated relative force accuracy = 6.0628929e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.046314909 -3.8220916 3269.1288 5762.5662 4881.5256 0.12973798 -2624.4047 0.077072025 -88.139526 3226.3792 5687.2107 4817.6912 0.12804143 -2590.086 0.076064175 Loop time of 3.4e-07 on 1 procs for 0 steps with 216 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4577.0936967700263267 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3282403558221744788 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3282403558221744788 8.3282403558221744788 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3282403558221744788 8.3282403558221744788 y final -7.4437739336798269818 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3282403558221744788 8.3282403558221744788 y final -7.4437739336798269818 7.4437739336798269818 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3282403558221744788 8.3282403558221744788 y final -7.4437739336798269818 7.4437739336798269818 z final -5.9698348789041544293 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3282403558221744788 8.3282403558221744788 y final -7.4437739336798269818 7.4437739336798269818 z final -5.9698348789041544293 5.9698348789041544293 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3282403558221744788 8.3282403558221744788 y final -7.4437739336798269818 7.4437739336798269818 z final -5.9698348789041544293 5.9698348789041544293 xy final -2.984988459703423982e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3282403558221744788 8.3282403558221744788 y final -7.4437739336798269818 7.4437739336798269818 z final -5.9698348789041544293 5.9698348789041544293 xy final -2.984988459703423982e-06 xz final -0.48933775202101759128 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3282403558221744788 8.3282403558221744788 y final -7.4437739336798269818 7.4437739336798269818 z final -5.9698348789041544293 5.9698348789041544293 xy final -2.984988459703423982e-06 xz final -0.48933775202101759128 yz final -1.2838875325836694248e-06 remap Changing box ... triclinic box = (-8.3282404 -7.4419097 -5.9683398) to (8.3282404 7.4419097 5.9683398) with tilt (-2.9842409e-06 -0.4892152 -1.283566e-06) triclinic box = (-8.3282404 -7.4437739 -5.9683398) to (8.3282404 7.4437739 5.9683398) with tilt (-2.9842409e-06 -0.4892152 -1.283566e-06) triclinic box = (-8.3282404 -7.4437739 -5.9698349) to (8.3282404 7.4437739 5.9698349) with tilt (-2.9842409e-06 -0.4892152 -1.283566e-06) triclinic box = (-8.3282404 -7.4437739 -5.9698349) to (8.3282404 7.4437739 5.9698349) with tilt (-2.9849885e-06 -0.4892152 -1.283566e-06) triclinic box = (-8.3282404 -7.4437739 -5.9698349) to (8.3282404 7.4437739 5.9698349) with tilt (-2.9849885e-06 -0.48933775 -1.283566e-06) triclinic box = (-8.3282404 -7.4437739 -5.9698349) to (8.3282404 7.4437739 5.9698349) with tilt (-2.9849885e-06 -0.48933775 -1.2838875e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29222314 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020146321 estimated relative force accuracy = 6.0670048e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.040538551 -3.8221173 2512.3999 5007.5282 4125.7076 0.13090265 -2625.8897 0.077800806 -88.140119 2479.546 4942.0461 4071.7568 0.12919087 -2591.5517 0.076783426 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3831.1162741370062577 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3303260659037725588 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3303260659037725588 8.3303260659037725588 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3303260659037725588 8.3303260659037725588 y final -7.44563813952347342 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3303260659037725588 8.3303260659037725588 y final -7.44563813952347342 7.44563813952347342 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3303260659037725588 8.3303260659037725588 y final -7.44563813952347342 7.44563813952347342 z final -5.9713299540053084158 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3303260659037725588 8.3303260659037725588 y final -7.44563813952347342 7.44563813952347342 z final -5.9713299540053084158 5.9713299540053084158 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3303260659037725588 8.3303260659037725588 y final -7.44563813952347342 7.44563813952347342 z final -5.9713299540053084158 5.9713299540053084158 xy final -2.9857360150401895397e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3303260659037725588 8.3303260659037725588 y final -7.44563813952347342 7.44563813952347342 z final -5.9713299540053084158 5.9713299540053084158 xy final -2.9857360150401895397e-06 xz final -0.48946030091959541464 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3303260659037725588 8.3303260659037725588 y final -7.44563813952347342 7.44563813952347342 z final -5.9713299540053084158 5.9713299540053084158 xy final -2.9857360150401895397e-06 xz final -0.48946030091959541464 yz final -1.2842090671523105926e-06 remap Changing box ... triclinic box = (-8.3303261 -7.4437739 -5.9698349) to (8.3303261 7.4437739 5.9698349) with tilt (-2.9849885e-06 -0.48933775 -1.2838875e-06) triclinic box = (-8.3303261 -7.4456381 -5.9698349) to (8.3303261 7.4456381 5.9698349) with tilt (-2.9849885e-06 -0.48933775 -1.2838875e-06) triclinic box = (-8.3303261 -7.4456381 -5.97133) to (8.3303261 7.4456381 5.97133) with tilt (-2.9849885e-06 -0.48933775 -1.2838875e-06) triclinic box = (-8.3303261 -7.4456381 -5.97133) to (8.3303261 7.4456381 5.97133) with tilt (-2.985736e-06 -0.48933775 -1.2838875e-06) triclinic box = (-8.3303261 -7.4456381 -5.97133) to (8.3303261 7.4456381 5.97133) with tilt (-2.985736e-06 -0.4894603 -1.2838875e-06) triclinic box = (-8.3303261 -7.4456381 -5.97133) to (8.3303261 7.4456381 5.97133) with tilt (-2.985736e-06 -0.4894603 -1.2842091e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29221089 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020159983 estimated relative force accuracy = 6.0711191e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.034761416 -3.8221404 1756.0482 4253.1403 3370.2916 0.12940955 -2627.4052 0.077339212 -88.140652 1733.0848 4197.5231 3326.2192 0.1277173 -2593.0473 0.076327868 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3085.6090593943113163 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324117759853706389 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324117759853706389 8.3324117759853706389 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324117759853706389 8.3324117759853706389 y final -7.4475023453671198581 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324117759853706389 8.3324117759853706389 y final -7.4475023453671198581 7.4475023453671198581 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324117759853706389 8.3324117759853706389 y final -7.4475023453671198581 7.4475023453671198581 z final -5.9728250291064606259 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324117759853706389 8.3324117759853706389 y final -7.4475023453671198581 7.4475023453671198581 z final -5.9728250291064606259 5.9728250291064606259 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324117759853706389 8.3324117759853706389 y final -7.4475023453671198581 7.4475023453671198581 z final -5.9728250291064606259 5.9728250291064606259 xy final -2.9864835703769542504e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324117759853706389 8.3324117759853706389 y final -7.4475023453671198581 7.4475023453671198581 z final -5.9728250291064606259 5.9728250291064606259 xy final -2.9864835703769542504e-06 xz final -0.48958284981817312698 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324117759853706389 8.3324117759853706389 y final -7.4475023453671198581 7.4475023453671198581 z final -5.9728250291064606259 5.9728250291064606259 xy final -2.9864835703769542504e-06 xz final -0.48958284981817312698 yz final -1.2845306017209515486e-06 remap Changing box ... triclinic box = (-8.3324118 -7.4456381 -5.97133) to (8.3324118 7.4456381 5.97133) with tilt (-2.985736e-06 -0.4894603 -1.2842091e-06) triclinic box = (-8.3324118 -7.4475023 -5.97133) to (8.3324118 7.4475023 5.97133) with tilt (-2.985736e-06 -0.4894603 -1.2842091e-06) triclinic box = (-8.3324118 -7.4475023 -5.972825) to (8.3324118 7.4475023 5.972825) with tilt (-2.985736e-06 -0.4894603 -1.2842091e-06) triclinic box = (-8.3324118 -7.4475023 -5.972825) to (8.3324118 7.4475023 5.972825) with tilt (-2.9864836e-06 -0.4894603 -1.2842091e-06) triclinic box = (-8.3324118 -7.4475023 -5.972825) to (8.3324118 7.4475023 5.972825) with tilt (-2.9864836e-06 -0.48958285 -1.2842091e-06) triclinic box = (-8.3324118 -7.4475023 -5.972825) to (8.3324118 7.4475023 5.972825) with tilt (-2.9864836e-06 -0.48958285 -1.2845306e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29219863 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020173654 estimated relative force accuracy = 6.0752359e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.028983627 -3.8221462 1004.5146 3499.6418 2617.9569 0.13048524 -2626.1101 0.078308741 -88.140786 991.37879 3453.8779 2583.7226 0.12877892 -2591.7691 0.077284719 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2342.9930834463893916 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3344974860669687189 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3344974860669687189 8.3344974860669687189 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3344974860669687189 8.3344974860669687189 y final -7.4493665512107654081 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3344974860669687189 8.3344974860669687189 y final -7.4493665512107654081 7.4493665512107654081 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3344974860669687189 8.3344974860669687189 y final -7.4493665512107654081 7.4493665512107654081 z final -5.9743201042076137242 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3344974860669687189 8.3344974860669687189 y final -7.4493665512107654081 7.4493665512107654081 z final -5.9743201042076137242 5.9743201042076137242 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3344974860669687189 8.3344974860669687189 y final -7.4493665512107654081 7.4493665512107654081 z final -5.9743201042076137242 5.9743201042076137242 xy final -2.9872311257137193846e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3344974860669687189 8.3344974860669687189 y final -7.4493665512107654081 7.4493665512107654081 z final -5.9743201042076137242 5.9743201042076137242 xy final -2.9872311257137193846e-06 xz final -0.48970539871675089483 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3344974860669687189 8.3344974860669687189 y final -7.4493665512107654081 7.4493665512107654081 z final -5.9743201042076137242 5.9743201042076137242 xy final -2.9872311257137193846e-06 xz final -0.48970539871675089483 yz final -1.2848521362895925046e-06 remap Changing box ... triclinic box = (-8.3344975 -7.4475023 -5.972825) to (8.3344975 7.4475023 5.972825) with tilt (-2.9864836e-06 -0.48958285 -1.2845306e-06) triclinic box = (-8.3344975 -7.4493666 -5.972825) to (8.3344975 7.4493666 5.972825) with tilt (-2.9864836e-06 -0.48958285 -1.2845306e-06) triclinic box = (-8.3344975 -7.4493666 -5.9743201) to (8.3344975 7.4493666 5.9743201) with tilt (-2.9864836e-06 -0.48958285 -1.2845306e-06) triclinic box = (-8.3344975 -7.4493666 -5.9743201) to (8.3344975 7.4493666 5.9743201) with tilt (-2.9872311e-06 -0.48958285 -1.2845306e-06) triclinic box = (-8.3344975 -7.4493666 -5.9743201) to (8.3344975 7.4493666 5.9743201) with tilt (-2.9872311e-06 -0.4897054 -1.2845306e-06) triclinic box = (-8.3344975 -7.4493666 -5.9743201) to (8.3344975 7.4493666 5.9743201) with tilt (-2.9872311e-06 -0.4897054 -1.2848521e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29218638 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020187332 estimated relative force accuracy = 6.0793552e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.023208162 -3.8221555 251.13739 2746.9143 1864.9636 0.13141442 -2626.7363 0.078396807 -88.141 247.85333 2710.9937 1840.576 0.12969594 -2592.3872 0.077371633 Loop time of 3.4e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1599.8076632536626676 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3365831961485667989 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3365831961485667989 8.3365831961485667989 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3365831961485667989 8.3365831961485667989 y final -7.4512307570544118462 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3365831961485667989 8.3365831961485667989 y final -7.4512307570544118462 7.4512307570544118462 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3365831961485667989 8.3365831961485667989 y final -7.4512307570544118462 7.4512307570544118462 z final -5.9758151793087668224 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3365831961485667989 8.3365831961485667989 y final -7.4512307570544118462 7.4512307570544118462 z final -5.9758151793087668224 5.9758151793087668224 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3365831961485667989 8.3365831961485667989 y final -7.4512307570544118462 7.4512307570544118462 z final -5.9758151793087668224 5.9758151793087668224 xy final -2.9879786810504845188e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3365831961485667989 8.3365831961485667989 y final -7.4512307570544118462 7.4512307570544118462 z final -5.9758151793087668224 5.9758151793087668224 xy final -2.9879786810504845188e-06 xz final -0.48982794761532866268 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3365831961485667989 8.3365831961485667989 y final -7.4512307570544118462 7.4512307570544118462 z final -5.9758151793087668224 5.9758151793087668224 xy final -2.9879786810504845188e-06 xz final -0.48982794761532866268 yz final -1.2851736708582336724e-06 remap Changing box ... triclinic box = (-8.3365832 -7.4493666 -5.9743201) to (8.3365832 7.4493666 5.9743201) with tilt (-2.9872311e-06 -0.4897054 -1.2848521e-06) triclinic box = (-8.3365832 -7.4512308 -5.9743201) to (8.3365832 7.4512308 5.9743201) with tilt (-2.9872311e-06 -0.4897054 -1.2848521e-06) triclinic box = (-8.3365832 -7.4512308 -5.9758152) to (8.3365832 7.4512308 5.9758152) with tilt (-2.9872311e-06 -0.4897054 -1.2848521e-06) triclinic box = (-8.3365832 -7.4512308 -5.9758152) to (8.3365832 7.4512308 5.9758152) with tilt (-2.9879787e-06 -0.4897054 -1.2848521e-06) triclinic box = (-8.3365832 -7.4512308 -5.9758152) to (8.3365832 7.4512308 5.9758152) with tilt (-2.9879787e-06 -0.48982795 -1.2848521e-06) triclinic box = (-8.3365832 -7.4512308 -5.9758152) to (8.3365832 7.4512308 5.9758152) with tilt (-2.9879787e-06 -0.48982795 -1.2851737e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29217413 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020201019 estimated relative force accuracy = 6.0834769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.017430301 -3.8221639 -503.01649 1994.798 1111.7602 0.1311785 -2628.284 0.077027701 -88.141195 -496.43868 1968.7126 1097.222 0.12946311 -2593.9146 0.07602043 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 856.49863221864688967 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 8.3386689062301666553 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 8.3386689062301666553 y final -7.4530949628980591726 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 8.3386689062301666553 y final -7.4530949628980591726 7.4530949628980591726 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 8.3386689062301666553 y final -7.4530949628980591726 7.4530949628980591726 z final -5.9773102544099199207 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 8.3386689062301666553 y final -7.4530949628980591726 7.4530949628980591726 z final -5.9773102544099199207 5.9773102544099199207 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 8.3386689062301666553 y final -7.4530949628980591726 7.4530949628980591726 z final -5.9773102544099199207 5.9773102544099199207 xy final -2.9887262363872500765e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 8.3386689062301666553 y final -7.4530949628980591726 7.4530949628980591726 z final -5.9773102544099199207 5.9773102544099199207 xy final -2.9887262363872500765e-06 xz final -0.48995049651390648604 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 8.3386689062301666553 y final -7.4530949628980591726 7.4530949628980591726 z final -5.9773102544099199207 5.9773102544099199207 xy final -2.9887262363872500765e-06 xz final -0.48995049651390648604 yz final -1.2854952054268748402e-06 remap Changing box ... triclinic box = (-8.3386689 -7.4512308 -5.9758152) to (8.3386689 7.4512308 5.9758152) with tilt (-2.9879787e-06 -0.48982795 -1.2851737e-06) triclinic box = (-8.3386689 -7.453095 -5.9758152) to (8.3386689 7.453095 5.9758152) with tilt (-2.9879787e-06 -0.48982795 -1.2851737e-06) triclinic box = (-8.3386689 -7.453095 -5.9773103) to (8.3386689 7.453095 5.9773103) with tilt (-2.9879787e-06 -0.48982795 -1.2851737e-06) triclinic box = (-8.3386689 -7.453095 -5.9773103) to (8.3386689 7.453095 5.9773103) with tilt (-2.9887262e-06 -0.48982795 -1.2851737e-06) triclinic box = (-8.3386689 -7.453095 -5.9773103) to (8.3386689 7.453095 5.9773103) with tilt (-2.9887262e-06 -0.4899505 -1.2851737e-06) triclinic box = (-8.3386689 -7.453095 -5.9773103) to (8.3386689 7.453095 5.9773103) with tilt (-2.9887262e-06 -0.4899505 -1.2854952e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216188 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020214714 estimated relative force accuracy = 6.0876011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.011651509 -3.8221672 -1256.3799 1243.3139 359.36566 0.12987598 -2629.8525 0.078897926 -88.14127 -1239.9505 1227.0554 354.66633 0.12817762 -2595.4627 0.077866199 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 113.92374010134632556 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3407546163117647353 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3407546163117647353 8.3407546163117647353 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3407546163117647353 8.3407546163117647353 y final -7.4549591687417047225 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3407546163117647353 8.3407546163117647353 y final -7.4549591687417047225 7.4549591687417047225 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3407546163117647353 8.3407546163117647353 y final -7.4549591687417047225 7.4549591687417047225 z final -5.978805329511073019 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3407546163117647353 8.3407546163117647353 y final -7.4549591687417047225 7.4549591687417047225 z final -5.978805329511073019 5.978805329511073019 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3407546163117647353 8.3407546163117647353 y final -7.4549591687417047225 7.4549591687417047225 z final -5.978805329511073019 5.978805329511073019 xy final -2.9894737917240152107e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3407546163117647353 8.3407546163117647353 y final -7.4549591687417047225 7.4549591687417047225 z final -5.978805329511073019 5.978805329511073019 xy final -2.9894737917240152107e-06 xz final -0.49007304541248419838 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3407546163117647353 8.3407546163117647353 y final -7.4549591687417047225 7.4549591687417047225 z final -5.978805329511073019 5.978805329511073019 xy final -2.9894737917240152107e-06 xz final -0.49007304541248419838 yz final -1.2858167399955157962e-06 remap Changing box ... triclinic box = (-8.3407546 -7.453095 -5.9773103) to (8.3407546 7.453095 5.9773103) with tilt (-2.9887262e-06 -0.4899505 -1.2854952e-06) triclinic box = (-8.3407546 -7.4549592 -5.9773103) to (8.3407546 7.4549592 5.9773103) with tilt (-2.9887262e-06 -0.4899505 -1.2854952e-06) triclinic box = (-8.3407546 -7.4549592 -5.9788053) to (8.3407546 7.4549592 5.9788053) with tilt (-2.9887262e-06 -0.4899505 -1.2854952e-06) triclinic box = (-8.3407546 -7.4549592 -5.9788053) to (8.3407546 7.4549592 5.9788053) with tilt (-2.9894738e-06 -0.4899505 -1.2854952e-06) triclinic box = (-8.3407546 -7.4549592 -5.9788053) to (8.3407546 7.4549592 5.9788053) with tilt (-2.9894738e-06 -0.49007305 -1.2854952e-06) triclinic box = (-8.3407546 -7.4549592 -5.9788053) to (8.3407546 7.4549592 5.9788053) with tilt (-2.9894738e-06 -0.49007305 -1.2858167e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29214962 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020228417 estimated relative force accuracy = 6.0917278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.0058737364 -3.8221629 -2008.4913 492.74325 -391.69926 0.13099211 -2631.5617 0.077666567 -88.141171 -1982.2268 486.29978 -386.57711 0.12927916 -2597.1495 0.076650942 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428403263933628153 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428403263933628153 8.3428403263933628153 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428403263933628153 8.3428403263933628153 y final -7.4568233745853511607 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428403263933628153 8.3428403263933628153 y final -7.4568233745853511607 7.4568233745853511607 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428403263933628153 8.3428403263933628153 y final -7.4568233745853511607 7.4568233745853511607 z final -5.9803004046122261173 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428403263933628153 8.3428403263933628153 y final -7.4568233745853511607 7.4568233745853511607 z final -5.9803004046122261173 5.9803004046122261173 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428403263933628153 8.3428403263933628153 y final -7.4568233745853511607 7.4568233745853511607 z final -5.9803004046122261173 5.9803004046122261173 xy final -2.9902213470607803449e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428403263933628153 8.3428403263933628153 y final -7.4568233745853511607 7.4568233745853511607 z final -5.9803004046122261173 5.9803004046122261173 xy final -2.9902213470607803449e-06 xz final -0.49019559431106196623 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428403263933628153 8.3428403263933628153 y final -7.4568233745853511607 7.4568233745853511607 z final -5.9803004046122261173 5.9803004046122261173 xy final -2.9902213470607803449e-06 xz final -0.49019559431106196623 yz final -1.2861382745641567522e-06 remap Changing box ... triclinic box = (-8.3428403 -7.4549592 -5.9788053) to (8.3428403 7.4549592 5.9788053) with tilt (-2.9894738e-06 -0.49007305 -1.2858167e-06) triclinic box = (-8.3428403 -7.4568234 -5.9788053) to (8.3428403 7.4568234 5.9788053) with tilt (-2.9894738e-06 -0.49007305 -1.2858167e-06) triclinic box = (-8.3428403 -7.4568234 -5.9803004) to (8.3428403 7.4568234 5.9803004) with tilt (-2.9894738e-06 -0.49007305 -1.2858167e-06) triclinic box = (-8.3428403 -7.4568234 -5.9803004) to (8.3428403 7.4568234 5.9803004) with tilt (-2.9902213e-06 -0.49007305 -1.2858167e-06) triclinic box = (-8.3428403 -7.4568234 -5.9803004) to (8.3428403 7.4568234 5.9803004) with tilt (-2.9902213e-06 -0.49019559 -1.2858167e-06) triclinic box = (-8.3428403 -7.4568234 -5.9803004) to (8.3428403 7.4568234 5.9803004) with tilt (-2.9902213e-06 -0.49019559 -1.2861383e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213737 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020242128 estimated relative force accuracy = 6.0958569e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.00080914374 -3.8221535 -2759.9144 -255.65378 -1142.2903 0.12991037 -2632.9108 0.077528634 -88.140955 -2723.8237 -252.31067 -1127.3529 0.12821157 -2598.4809 0.076514813 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449260364749626717 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449260364749626717 8.3449260364749626717 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449260364749626717 8.3449260364749626717 y final -7.458687580428998487 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449260364749626717 8.3449260364749626717 y final -7.458687580428998487 7.458687580428998487 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449260364749626717 8.3449260364749626717 y final -7.458687580428998487 7.458687580428998487 z final -5.9817954797133801037 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449260364749626717 8.3449260364749626717 y final -7.458687580428998487 7.458687580428998487 z final -5.9817954797133801037 5.9817954797133801037 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449260364749626717 8.3449260364749626717 y final -7.458687580428998487 7.458687580428998487 z final -5.9817954797133801037 5.9817954797133801037 xy final -2.9909689023975459026e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449260364749626717 8.3449260364749626717 y final -7.458687580428998487 7.458687580428998487 z final -5.9817954797133801037 5.9817954797133801037 xy final -2.9909689023975459026e-06 xz final -0.49031814320963978959 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449260364749626717 8.3449260364749626717 y final -7.458687580428998487 7.458687580428998487 z final -5.9817954797133801037 5.9817954797133801037 xy final -2.9909689023975459026e-06 xz final -0.49031814320963978959 yz final -1.28645980913279792e-06 remap Changing box ... triclinic box = (-8.344926 -7.4568234 -5.9803004) to (8.344926 7.4568234 5.9803004) with tilt (-2.9902213e-06 -0.49019559 -1.2861383e-06) triclinic box = (-8.344926 -7.4586876 -5.9803004) to (8.344926 7.4586876 5.9803004) with tilt (-2.9902213e-06 -0.49019559 -1.2861383e-06) triclinic box = (-8.344926 -7.4586876 -5.9817955) to (8.344926 7.4586876 5.9817955) with tilt (-2.9902213e-06 -0.49019559 -1.2861383e-06) triclinic box = (-8.344926 -7.4586876 -5.9817955) to (8.344926 7.4586876 5.9817955) with tilt (-2.9909689e-06 -0.49019559 -1.2861383e-06) triclinic box = (-8.344926 -7.4586876 -5.9817955) to (8.344926 7.4586876 5.9817955) with tilt (-2.9909689e-06 -0.49031814 -1.2861383e-06) triclinic box = (-8.344926 -7.4586876 -5.9817955) to (8.344926 7.4586876 5.9817955) with tilt (-2.9909689e-06 -0.49031814 -1.2864598e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29212512 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020255848 estimated relative force accuracy = 6.0999885e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.0056844637 -3.8221423 -3511.108 -1004.89 -1892.4963 0.13027173 -2634.5187 0.077463535 -88.140695 -3465.1941 -991.74929 -1867.7487 0.1285682 -2600.0678 0.076450565 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470117465565589754 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470117465565589754 8.3470117465565589754 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470117465565589754 8.3470117465565589754 y final -7.4605517862726431488 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470117465565589754 8.3470117465565589754 y final -7.4605517862726431488 7.4605517862726431488 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470117465565589754 8.3470117465565589754 y final -7.4605517862726431488 7.4605517862726431488 z final -5.9832905548145323138 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470117465565589754 8.3470117465565589754 y final -7.4605517862726431488 7.4605517862726431488 z final -5.9832905548145323138 5.9832905548145323138 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470117465565589754 8.3470117465565589754 y final -7.4605517862726431488 7.4605517862726431488 z final -5.9832905548145323138 5.9832905548145323138 xy final -2.9917164577343106133e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470117465565589754 8.3470117465565589754 y final -7.4605517862726431488 7.4605517862726431488 z final -5.9832905548145323138 5.9832905548145323138 xy final -2.9917164577343106133e-06 xz final -0.49044069210821744642 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470117465565589754 8.3470117465565589754 y final -7.4605517862726431488 7.4605517862726431488 z final -5.9832905548145323138 5.9832905548145323138 xy final -2.9917164577343106133e-06 xz final -0.49044069210821744642 yz final -1.2867813437014386643e-06 remap Changing box ... triclinic box = (-8.3470117 -7.4586876 -5.9817955) to (8.3470117 7.4586876 5.9817955) with tilt (-2.9909689e-06 -0.49031814 -1.2864598e-06) triclinic box = (-8.3470117 -7.4605518 -5.9817955) to (8.3470117 7.4605518 5.9817955) with tilt (-2.9909689e-06 -0.49031814 -1.2864598e-06) triclinic box = (-8.3470117 -7.4605518 -5.9832906) to (8.3470117 7.4605518 5.9832906) with tilt (-2.9909689e-06 -0.49031814 -1.2864598e-06) triclinic box = (-8.3470117 -7.4605518 -5.9832906) to (8.3470117 7.4605518 5.9832906) with tilt (-2.9917165e-06 -0.49031814 -1.2864598e-06) triclinic box = (-8.3470117 -7.4605518 -5.9832906) to (8.3470117 7.4605518 5.9832906) with tilt (-2.9917165e-06 -0.49044069 -1.2864598e-06) triclinic box = (-8.3470117 -7.4605518 -5.9832906) to (8.3470117 7.4605518 5.9832906) with tilt (-2.9917165e-06 -0.49044069 -1.2867813e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29211288 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020269576 estimated relative force accuracy = 6.1041225e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.011464511 -3.8221068 -4259.0772 -1745.9639 -2640.6455 0.1312463 -2634.2275 0.078355234 -88.139878 -4203.3824 -1723.1324 -2606.1145 0.12953002 -2599.7804 0.077330603 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490974566381588318 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490974566381588318 8.3490974566381588318 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490974566381588318 8.3490974566381588318 y final -7.4624159921162904752 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490974566381588318 8.3490974566381588318 y final -7.4624159921162904752 7.4624159921162904752 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490974566381588318 8.3490974566381588318 y final -7.4624159921162904752 7.4624159921162904752 z final -5.9847856299156854121 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490974566381588318 8.3490974566381588318 y final -7.4624159921162904752 7.4624159921162904752 z final -5.9847856299156854121 5.9847856299156854121 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490974566381588318 8.3490974566381588318 y final -7.4624159921162904752 7.4624159921162904752 z final -5.9847856299156854121 5.9847856299156854121 xy final -2.9924640130710761711e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490974566381588318 8.3490974566381588318 y final -7.4624159921162904752 7.4624159921162904752 z final -5.9847856299156854121 5.9847856299156854121 xy final -2.9924640130710761711e-06 xz final -0.49056324100679526978 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3490974566381588318 8.3490974566381588318 y final -7.4624159921162904752 7.4624159921162904752 z final -5.9847856299156854121 5.9847856299156854121 xy final -2.9924640130710761711e-06 xz final -0.49056324100679526978 yz final -1.2871028782700798321e-06 remap Changing box ... triclinic box = (-8.3490975 -7.4605518 -5.9832906) to (8.3490975 7.4605518 5.9832906) with tilt (-2.9917165e-06 -0.49044069 -1.2867813e-06) triclinic box = (-8.3490975 -7.462416 -5.9832906) to (8.3490975 7.462416 5.9832906) with tilt (-2.9917165e-06 -0.49044069 -1.2867813e-06) triclinic box = (-8.3490975 -7.462416 -5.9847856) to (8.3490975 7.462416 5.9847856) with tilt (-2.9917165e-06 -0.49044069 -1.2867813e-06) triclinic box = (-8.3490975 -7.462416 -5.9847856) to (8.3490975 7.462416 5.9847856) with tilt (-2.992464e-06 -0.49044069 -1.2867813e-06) triclinic box = (-8.3490975 -7.462416 -5.9847856) to (8.3490975 7.462416 5.9847856) with tilt (-2.992464e-06 -0.49056324 -1.2867813e-06) triclinic box = (-8.3490975 -7.462416 -5.9847856) to (8.3490975 7.462416 5.9847856) with tilt (-2.992464e-06 -0.49056324 -1.2871029e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210063 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020283311 estimated relative force accuracy = 6.108259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.017250347 -3.8220824 -5007.5206 -2493.6561 -3388.182 0.13152828 -2635.6981 0.078184525 -88.139315 -4942.0386 -2461.0472 -3343.8757 0.12980832 -2601.2318 0.077162127 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511831667197551354 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511831667197551354 8.3511831667197551354 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511831667197551354 8.3511831667197551354 y final -7.4642801979599360251 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511831667197551354 8.3511831667197551354 y final -7.4642801979599360251 7.4642801979599360251 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511831667197551354 8.3511831667197551354 y final -7.4642801979599360251 7.4642801979599360251 z final -5.9862807050168376222 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511831667197551354 8.3511831667197551354 y final -7.4642801979599360251 7.4642801979599360251 z final -5.9862807050168376222 5.9862807050168376222 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511831667197551354 8.3511831667197551354 y final -7.4642801979599360251 7.4642801979599360251 z final -5.9862807050168376222 5.9862807050168376222 xy final -2.9932115684078408817e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511831667197551354 8.3511831667197551354 y final -7.4642801979599360251 7.4642801979599360251 z final -5.9862807050168376222 5.9862807050168376222 xy final -2.9932115684078408817e-06 xz final -0.49068578990537298212 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3511831667197551354 8.3511831667197551354 y final -7.4642801979599360251 7.4642801979599360251 z final -5.9862807050168376222 5.9862807050168376222 xy final -2.9932115684078408817e-06 xz final -0.49068578990537298212 yz final -1.2874244128387207881e-06 remap Changing box ... triclinic box = (-8.3511832 -7.462416 -5.9847856) to (8.3511832 7.462416 5.9847856) with tilt (-2.992464e-06 -0.49056324 -1.2871029e-06) triclinic box = (-8.3511832 -7.4642802 -5.9847856) to (8.3511832 7.4642802 5.9847856) with tilt (-2.992464e-06 -0.49056324 -1.2871029e-06) triclinic box = (-8.3511832 -7.4642802 -5.9862807) to (8.3511832 7.4642802 5.9862807) with tilt (-2.992464e-06 -0.49056324 -1.2871029e-06) triclinic box = (-8.3511832 -7.4642802 -5.9862807) to (8.3511832 7.4642802 5.9862807) with tilt (-2.9932116e-06 -0.49056324 -1.2871029e-06) triclinic box = (-8.3511832 -7.4642802 -5.9862807) to (8.3511832 7.4642802 5.9862807) with tilt (-2.9932116e-06 -0.49068579 -1.2871029e-06) triclinic box = (-8.3511832 -7.4642802 -5.9862807) to (8.3511832 7.4642802 5.9862807) with tilt (-2.9932116e-06 -0.49068579 -1.2874244e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208838 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020297055 estimated relative force accuracy = 6.1123979e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.023031038 -3.8220553 -5756.3405 -3240.5701 -4135.8582 0.13140353 -2637.1845 0.079503813 -88.13869 -5681.0663 -3198.194 -4081.7746 0.1296852 -2602.6988 0.078464163 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532688768013549918 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532688768013549918 8.3532688768013549918 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532688768013549918 8.3532688768013549918 y final -7.4661444038035824633 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532688768013549918 8.3532688768013549918 y final -7.4661444038035824633 7.4661444038035824633 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532688768013549918 8.3532688768013549918 y final -7.4661444038035824633 7.4661444038035824633 z final -5.9877757801179916086 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532688768013549918 8.3532688768013549918 y final -7.4661444038035824633 7.4661444038035824633 z final -5.9877757801179916086 5.9877757801179916086 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532688768013549918 8.3532688768013549918 y final -7.4661444038035824633 7.4661444038035824633 z final -5.9877757801179916086 5.9877757801179916086 xy final -2.9939591237446064395e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532688768013549918 8.3532688768013549918 y final -7.4661444038035824633 7.4661444038035824633 z final -5.9877757801179916086 5.9877757801179916086 xy final -2.9939591237446064395e-06 xz final -0.49080833880395080548 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532688768013549918 8.3532688768013549918 y final -7.4661444038035824633 7.4661444038035824633 z final -5.9877757801179916086 5.9877757801179916086 xy final -2.9939591237446064395e-06 xz final -0.49080833880395080548 yz final -1.2877459474073619559e-06 remap Changing box ... triclinic box = (-8.3532689 -7.4642802 -5.9862807) to (8.3532689 7.4642802 5.9862807) with tilt (-2.9932116e-06 -0.49068579 -1.2874244e-06) triclinic box = (-8.3532689 -7.4661444 -5.9862807) to (8.3532689 7.4661444 5.9862807) with tilt (-2.9932116e-06 -0.49068579 -1.2874244e-06) triclinic box = (-8.3532689 -7.4661444 -5.9877758) to (8.3532689 7.4661444 5.9877758) with tilt (-2.9932116e-06 -0.49068579 -1.2874244e-06) triclinic box = (-8.3532689 -7.4661444 -5.9877758) to (8.3532689 7.4661444 5.9877758) with tilt (-2.9939591e-06 -0.49068579 -1.2874244e-06) triclinic box = (-8.3532689 -7.4661444 -5.9877758) to (8.3532689 7.4661444 5.9877758) with tilt (-2.9939591e-06 -0.49080834 -1.2874244e-06) triclinic box = (-8.3532689 -7.4661444 -5.9877758) to (8.3532689 7.4661444 5.9877758) with tilt (-2.9939591e-06 -0.49080834 -1.2877459e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207613 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020310808 estimated relative force accuracy = 6.1165394e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.02881891 -3.8220173 -6502.2561 -3986.4853 -4881.2083 0.13008072 -2638.4791 0.077190605 -88.137814 -6417.2278 -3934.3551 -4817.3781 0.12837969 -2603.9764 0.076181204 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553545868829530718 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553545868829530718 8.3553545868829530718 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553545868829530718 8.3553545868829530718 y final -7.4680086096472297896 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553545868829530718 8.3553545868829530718 y final -7.4680086096472297896 7.4680086096472297896 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553545868829530718 8.3553545868829530718 y final -7.4680086096472297896 7.4680086096472297896 z final -5.9892708552191447069 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553545868829530718 8.3553545868829530718 y final -7.4680086096472297896 7.4680086096472297896 z final -5.9892708552191447069 5.9892708552191447069 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553545868829530718 8.3553545868829530718 y final -7.4680086096472297896 7.4680086096472297896 z final -5.9892708552191447069 5.9892708552191447069 xy final -2.9947066790813715737e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553545868829530718 8.3553545868829530718 y final -7.4680086096472297896 7.4680086096472297896 z final -5.9892708552191447069 5.9892708552191447069 xy final -2.9947066790813715737e-06 xz final -0.49093088770252857334 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553545868829530718 8.3553545868829530718 y final -7.4680086096472297896 7.4680086096472297896 z final -5.9892708552191447069 5.9892708552191447069 xy final -2.9947066790813715737e-06 xz final -0.49093088770252857334 yz final -1.2880674819760031236e-06 remap Changing box ... triclinic box = (-8.3553546 -7.4661444 -5.9877758) to (8.3553546 7.4661444 5.9877758) with tilt (-2.9939591e-06 -0.49080834 -1.2877459e-06) triclinic box = (-8.3553546 -7.4680086 -5.9877758) to (8.3553546 7.4680086 5.9877758) with tilt (-2.9939591e-06 -0.49080834 -1.2877459e-06) triclinic box = (-8.3553546 -7.4680086 -5.9892709) to (8.3553546 7.4680086 5.9892709) with tilt (-2.9939591e-06 -0.49080834 -1.2877459e-06) triclinic box = (-8.3553546 -7.4680086 -5.9892709) to (8.3553546 7.4680086 5.9892709) with tilt (-2.9947067e-06 -0.49080834 -1.2877459e-06) triclinic box = (-8.3553546 -7.4680086 -5.9892709) to (8.3553546 7.4680086 5.9892709) with tilt (-2.9947067e-06 -0.49093089 -1.2877459e-06) triclinic box = (-8.3553546 -7.4680086 -5.9892709) to (8.3553546 7.4680086 5.9892709) with tilt (-2.9947067e-06 -0.49093089 -1.2880675e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29206388 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020324568 estimated relative force accuracy = 6.1206833e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.034595362 -3.8219757 -7247.4047 -4731.9648 -5625.3777 0.1298169 -2640.073 0.077981231 -88.136854 -7152.6323 -4670.0862 -5551.8161 0.12811932 -2605.5494 0.076961491 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574402969645511519 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574402969645511519 8.3574402969645511519 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574402969645511519 8.3574402969645511519 y final -7.4698728154908753396 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574402969645511519 8.3574402969645511519 y final -7.4698728154908753396 7.4698728154908753396 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574402969645511519 8.3574402969645511519 y final -7.4698728154908753396 7.4698728154908753396 z final -5.990765930320296917 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574402969645511519 8.3574402969645511519 y final -7.4698728154908753396 7.4698728154908753396 z final -5.990765930320296917 5.990765930320296917 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574402969645511519 8.3574402969645511519 y final -7.4698728154908753396 7.4698728154908753396 z final -5.990765930320296917 5.990765930320296917 xy final -2.9954542344181362844e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574402969645511519 8.3574402969645511519 y final -7.4698728154908753396 7.4698728154908753396 z final -5.990765930320296917 5.990765930320296917 xy final -2.9954542344181362844e-06 xz final -0.49105343660110628567 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574402969645511519 8.3574402969645511519 y final -7.4698728154908753396 7.4698728154908753396 z final -5.990765930320296917 5.990765930320296917 xy final -2.9954542344181362844e-06 xz final -0.49105343660110628567 yz final -1.2883890165446438679e-06 remap Changing box ... triclinic box = (-8.3574403 -7.4680086 -5.9892709) to (8.3574403 7.4680086 5.9892709) with tilt (-2.9947067e-06 -0.49093089 -1.2880675e-06) triclinic box = (-8.3574403 -7.4698728 -5.9892709) to (8.3574403 7.4698728 5.9892709) with tilt (-2.9947067e-06 -0.49093089 -1.2880675e-06) triclinic box = (-8.3574403 -7.4698728 -5.9907659) to (8.3574403 7.4698728 5.9907659) with tilt (-2.9947067e-06 -0.49093089 -1.2880675e-06) triclinic box = (-8.3574403 -7.4698728 -5.9907659) to (8.3574403 7.4698728 5.9907659) with tilt (-2.9954542e-06 -0.49093089 -1.2880675e-06) triclinic box = (-8.3574403 -7.4698728 -5.9907659) to (8.3574403 7.4698728 5.9907659) with tilt (-2.9954542e-06 -0.49105344 -1.2880675e-06) triclinic box = (-8.3574403 -7.4698728 -5.9907659) to (8.3574403 7.4698728 5.9907659) with tilt (-2.9954542e-06 -0.49105344 -1.288389e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205164 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020338336 estimated relative force accuracy = 6.1248296e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.040377042 -3.8219295 -7992.3535 -5475.7314 -6369.3521 0.13210217 -2641.6593 0.077538689 -88.13579 -7887.8396 -5404.1267 -6286.0618 0.1303747 -2607.115 0.076524737 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595260070461492319 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595260070461492319 8.3595260070461492319 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595260070461492319 8.3595260070461492319 y final -7.4717370213345217778 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595260070461492319 8.3595260070461492319 y final -7.4717370213345217778 7.4717370213345217778 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595260070461492319 8.3595260070461492319 y final -7.4717370213345217778 7.4717370213345217778 z final -5.9922610054214509034 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595260070461492319 8.3595260070461492319 y final -7.4717370213345217778 7.4717370213345217778 z final -5.9922610054214509034 5.9922610054214509034 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595260070461492319 8.3595260070461492319 y final -7.4717370213345217778 7.4717370213345217778 z final -5.9922610054214509034 5.9922610054214509034 xy final -2.9962017897549018421e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595260070461492319 8.3595260070461492319 y final -7.4717370213345217778 7.4717370213345217778 z final -5.9922610054214509034 5.9922610054214509034 xy final -2.9962017897549018421e-06 xz final -0.49117598549968410904 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595260070461492319 8.3595260070461492319 y final -7.4717370213345217778 7.4717370213345217778 z final -5.9922610054214509034 5.9922610054214509034 xy final -2.9962017897549018421e-06 xz final -0.49117598549968410904 yz final -1.2887105511132850357e-06 remap Changing box ... triclinic box = (-8.359526 -7.4698728 -5.9907659) to (8.359526 7.4698728 5.9907659) with tilt (-2.9954542e-06 -0.49105344 -1.288389e-06) triclinic box = (-8.359526 -7.471737 -5.9907659) to (8.359526 7.471737 5.9907659) with tilt (-2.9954542e-06 -0.49105344 -1.288389e-06) triclinic box = (-8.359526 -7.471737 -5.992261) to (8.359526 7.471737 5.992261) with tilt (-2.9954542e-06 -0.49105344 -1.288389e-06) triclinic box = (-8.359526 -7.471737 -5.992261) to (8.359526 7.471737 5.992261) with tilt (-2.9962018e-06 -0.49105344 -1.288389e-06) triclinic box = (-8.359526 -7.471737 -5.992261) to (8.359526 7.471737 5.992261) with tilt (-2.9962018e-06 -0.49117599 -1.288389e-06) triclinic box = (-8.359526 -7.471737 -5.992261) to (8.359526 7.471737 5.992261) with tilt (-2.9962018e-06 -0.49117599 -1.2887106e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203939 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020352113 estimated relative force accuracy = 6.1289784e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.046159368 -3.8218843 -8738.3983 -6219.8249 -7114.4412 0.1310353 -2643.2143 0.077693617 -88.134746 -8624.1286 -6138.4899 -7021.4076 0.12932179 -2608.6497 0.076677638 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616117171277490883 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616117171277490883 8.3616117171277490883 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616117171277490883 8.3616117171277490883 y final -7.4736012271781691041 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616117171277490883 8.3616117171277490883 y final -7.4736012271781691041 7.4736012271781691041 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616117171277490883 8.3616117171277490883 y final -7.4736012271781691041 7.4736012271781691041 z final -5.9937560805226040017 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616117171277490883 8.3616117171277490883 y final -7.4736012271781691041 7.4736012271781691041 z final -5.9937560805226040017 5.9937560805226040017 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616117171277490883 8.3616117171277490883 y final -7.4736012271781691041 7.4736012271781691041 z final -5.9937560805226040017 5.9937560805226040017 xy final -2.9969493450916673998e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616117171277490883 8.3616117171277490883 y final -7.4736012271781691041 7.4736012271781691041 z final -5.9937560805226040017 5.9937560805226040017 xy final -2.9969493450916673998e-06 xz final -0.49129853439826187689 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616117171277490883 8.3616117171277490883 y final -7.4736012271781691041 7.4736012271781691041 z final -5.9937560805226040017 5.9937560805226040017 xy final -2.9969493450916673998e-06 xz final -0.49129853439826187689 yz final -1.2890320856819262035e-06 remap Changing box ... triclinic box = (-8.3616117 -7.471737 -5.992261) to (8.3616117 7.471737 5.992261) with tilt (-2.9962018e-06 -0.49117599 -1.2887106e-06) triclinic box = (-8.3616117 -7.4736012 -5.992261) to (8.3616117 7.4736012 5.992261) with tilt (-2.9962018e-06 -0.49117599 -1.2887106e-06) triclinic box = (-8.3616117 -7.4736012 -5.9937561) to (8.3616117 7.4736012 5.9937561) with tilt (-2.9962018e-06 -0.49117599 -1.2887106e-06) triclinic box = (-8.3616117 -7.4736012 -5.9937561) to (8.3616117 7.4736012 5.9937561) with tilt (-2.9969493e-06 -0.49117599 -1.2887106e-06) triclinic box = (-8.3616117 -7.4736012 -5.9937561) to (8.3616117 7.4736012 5.9937561) with tilt (-2.9969493e-06 -0.49129853 -1.2887106e-06) triclinic box = (-8.3616117 -7.4736012 -5.9937561) to (8.3616117 7.4736012 5.9937561) with tilt (-2.9969493e-06 -0.49129853 -1.2890321e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29202715 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020365898 estimated relative force accuracy = 6.1331297e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.051941932 -3.8218342 -9483.7697 -6963.2658 -7858.8513 0.13123618 -2644.7763 0.077681105 -88.13359 -9359.753 -6872.209 -7756.0832 0.12952004 -2610.1912 0.07666529 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3636974272093453919 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3636974272093453919 8.3636974272093453919 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3636974272093453919 8.3636974272093453919 y final -7.4754654330218137659 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3636974272093453919 8.3636974272093453919 y final -7.4754654330218137659 7.4754654330218137659 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3636974272093453919 8.3636974272093453919 y final -7.4754654330218137659 7.4754654330218137659 z final -5.9952511556237562118 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3636974272093453919 8.3636974272093453919 y final -7.4754654330218137659 7.4754654330218137659 z final -5.9952511556237562118 5.9952511556237562118 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3636974272093453919 8.3636974272093453919 y final -7.4754654330218137659 7.4754654330218137659 z final -5.9952511556237562118 5.9952511556237562118 xy final -2.9976969004284321105e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3636974272093453919 8.3636974272093453919 y final -7.4754654330218137659 7.4754654330218137659 z final -5.9952511556237562118 5.9952511556237562118 xy final -2.9976969004284321105e-06 xz final -0.49142108329683958923 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3636974272093453919 8.3636974272093453919 y final -7.4754654330218137659 7.4754654330218137659 z final -5.9952511556237562118 5.9952511556237562118 xy final -2.9976969004284321105e-06 xz final -0.49142108329683958923 yz final -1.2893536202505671595e-06 remap Changing box ... triclinic box = (-8.3636974 -7.4736012 -5.9937561) to (8.3636974 7.4736012 5.9937561) with tilt (-2.9969493e-06 -0.49129853 -1.2890321e-06) triclinic box = (-8.3636974 -7.4754654 -5.9937561) to (8.3636974 7.4754654 5.9937561) with tilt (-2.9969493e-06 -0.49129853 -1.2890321e-06) triclinic box = (-8.3636974 -7.4754654 -5.9952512) to (8.3636974 7.4754654 5.9952512) with tilt (-2.9969493e-06 -0.49129853 -1.2890321e-06) triclinic box = (-8.3636974 -7.4754654 -5.9952512) to (8.3636974 7.4754654 5.9952512) with tilt (-2.9976969e-06 -0.49129853 -1.2890321e-06) triclinic box = (-8.3636974 -7.4754654 -5.9952512) to (8.3636974 7.4754654 5.9952512) with tilt (-2.9976969e-06 -0.49142108 -1.2890321e-06) triclinic box = (-8.3636974 -7.4754654 -5.9952512) to (8.3636974 7.4754654 5.9952512) with tilt (-2.9976969e-06 -0.49142108 -1.2893536e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920149 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020379691 estimated relative force accuracy = 6.1372834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.057724588 -3.82176 -10223.939 -7705.1959 -8596.5915 0.13188237 -2648.7234 0.078353109 -88.13188 -10090.243 -7604.4372 -8484.1762 0.13015778 -2614.0868 0.077328506 Loop time of 3.51e-07 on 1 procs for 0 steps with 216 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90504 ave 90504 max 90504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90504 Ave neighs/atom = 419 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3657831372909452483 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3657831372909452483 8.3657831372909452483 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3657831372909452483 8.3657831372909452483 y final -7.4773296388654610922 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3657831372909452483 8.3657831372909452483 y final -7.4773296388654610922 7.4773296388654610922 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3657831372909452483 8.3657831372909452483 y final -7.4773296388654610922 7.4773296388654610922 z final -5.9967462307249101983 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3657831372909452483 8.3657831372909452483 y final -7.4773296388654610922 7.4773296388654610922 z final -5.9967462307249101983 5.9967462307249101983 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3657831372909452483 8.3657831372909452483 y final -7.4773296388654610922 7.4773296388654610922 z final -5.9967462307249101983 5.9967462307249101983 xy final -2.9984444557651976682e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3657831372909452483 8.3657831372909452483 y final -7.4773296388654610922 7.4773296388654610922 z final -5.9967462307249101983 5.9967462307249101983 xy final -2.9984444557651976682e-06 xz final -0.49154363219541741259 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3657831372909452483 8.3657831372909452483 y final -7.4773296388654610922 7.4773296388654610922 z final -5.9967462307249101983 5.9967462307249101983 xy final -2.9984444557651976682e-06 xz final -0.49154363219541741259 yz final -1.2896751548192083273e-06 remap Changing box ... triclinic box = (-8.3657831 -7.4754654 -5.9952512) to (8.3657831 7.4754654 5.9952512) with tilt (-2.9976969e-06 -0.49142108 -1.2893536e-06) triclinic box = (-8.3657831 -7.4773296 -5.9952512) to (8.3657831 7.4773296 5.9952512) with tilt (-2.9976969e-06 -0.49142108 -1.2893536e-06) triclinic box = (-8.3657831 -7.4773296 -5.9967462) to (8.3657831 7.4773296 5.9967462) with tilt (-2.9976969e-06 -0.49142108 -1.2893536e-06) triclinic box = (-8.3657831 -7.4773296 -5.9967462) to (8.3657831 7.4773296 5.9967462) with tilt (-2.9984445e-06 -0.49142108 -1.2893536e-06) triclinic box = (-8.3657831 -7.4773296 -5.9967462) to (8.3657831 7.4773296 5.9967462) with tilt (-2.9984445e-06 -0.49154363 -1.2893536e-06) triclinic box = (-8.3657831 -7.4773296 -5.9967462) to (8.3657831 7.4773296 5.9967462) with tilt (-2.9984445e-06 -0.49154363 -1.2896752e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29200266 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020393492 estimated relative force accuracy = 6.1414396e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.063508006 -3.8217006 -10967.898 -8447.2099 -9339.5661 0.13083794 -2650.3242 0.076914999 -88.130511 -10824.474 -8336.748 -9217.4351 0.12912701 -2615.6667 0.075909202 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.367868847372541552 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.367868847372541552 8.367868847372541552 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.367868847372541552 8.367868847372541552 y final -7.4791938447091066422 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.367868847372541552 8.367868847372541552 y final -7.4791938447091066422 7.4791938447091066422 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.367868847372541552 8.367868847372541552 y final -7.4791938447091066422 7.4791938447091066422 z final -5.9982413058260624084 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.367868847372541552 8.367868847372541552 y final -7.4791938447091066422 7.4791938447091066422 z final -5.9982413058260624084 5.9982413058260624084 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.367868847372541552 8.367868847372541552 y final -7.4791938447091066422 7.4791938447091066422 z final -5.9982413058260624084 5.9982413058260624084 xy final -2.9991920111019623789e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.367868847372541552 8.367868847372541552 y final -7.4791938447091066422 7.4791938447091066422 z final -5.9982413058260624084 5.9982413058260624084 xy final -2.9991920111019623789e-06 xz final -0.49166618109399512493 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.367868847372541552 8.367868847372541552 y final -7.4791938447091066422 7.4791938447091066422 z final -5.9982413058260624084 5.9982413058260624084 xy final -2.9991920111019623789e-06 xz final -0.49166618109399512493 yz final -1.2899966893878490715e-06 remap Changing box ... triclinic box = (-8.3678688 -7.4773296 -5.9967462) to (8.3678688 7.4773296 5.9967462) with tilt (-2.9984445e-06 -0.49154363 -1.2896752e-06) triclinic box = (-8.3678688 -7.4791938 -5.9967462) to (8.3678688 7.4791938 5.9967462) with tilt (-2.9984445e-06 -0.49154363 -1.2896752e-06) triclinic box = (-8.3678688 -7.4791938 -5.9982413) to (8.3678688 7.4791938 5.9982413) with tilt (-2.9984445e-06 -0.49154363 -1.2896752e-06) triclinic box = (-8.3678688 -7.4791938 -5.9982413) to (8.3678688 7.4791938 5.9982413) with tilt (-2.999192e-06 -0.49154363 -1.2896752e-06) triclinic box = (-8.3678688 -7.4791938 -5.9982413) to (8.3678688 7.4791938 5.9982413) with tilt (-2.999192e-06 -0.49166618 -1.2896752e-06) triclinic box = (-8.3678688 -7.4791938 -5.9982413) to (8.3678688 7.4791938 5.9982413) with tilt (-2.999192e-06 -0.49166618 -1.2899967e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199042 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020407302 estimated relative force accuracy = 6.1455983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.069291406 -3.8216356 -11711.035 -9188.4088 -10081.757 0.13125935 -2651.8645 0.07824081 -88.129012 -11557.893 -9068.2544 -9949.9208 0.12954291 -2617.1868 0.077217676 Loop time of 3.31e-07 on 1 procs for 0 steps with 216 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3699545574541414084 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3699545574541414084 8.3699545574541414084 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3699545574541414084 8.3699545574541414084 y final -7.4810580505527530804 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3699545574541414084 8.3699545574541414084 y final -7.4810580505527530804 7.4810580505527530804 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3699545574541414084 8.3699545574541414084 y final -7.4810580505527530804 7.4810580505527530804 z final -5.9997363809272155066 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3699545574541414084 8.3699545574541414084 y final -7.4810580505527530804 7.4810580505527530804 z final -5.9997363809272155066 5.9997363809272155066 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3699545574541414084 8.3699545574541414084 y final -7.4810580505527530804 7.4810580505527530804 z final -5.9997363809272155066 5.9997363809272155066 xy final -2.9999395664387279366e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3699545574541414084 8.3699545574541414084 y final -7.4810580505527530804 7.4810580505527530804 z final -5.9997363809272155066 5.9997363809272155066 xy final -2.9999395664387279366e-06 xz final -0.49178872999257289278 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3699545574541414084 8.3699545574541414084 y final -7.4810580505527530804 7.4810580505527530804 z final -5.9997363809272155066 5.9997363809272155066 xy final -2.9999395664387279366e-06 xz final -0.49178872999257289278 yz final -1.2903182239564902393e-06 remap Changing box ... triclinic box = (-8.3699546 -7.4791938 -5.9982413) to (8.3699546 7.4791938 5.9982413) with tilt (-2.999192e-06 -0.49166618 -1.2899967e-06) triclinic box = (-8.3699546 -7.4810581 -5.9982413) to (8.3699546 7.4810581 5.9982413) with tilt (-2.999192e-06 -0.49166618 -1.2899967e-06) triclinic box = (-8.3699546 -7.4810581 -5.9997364) to (8.3699546 7.4810581 5.9997364) with tilt (-2.999192e-06 -0.49166618 -1.2899967e-06) triclinic box = (-8.3699546 -7.4810581 -5.9997364) to (8.3699546 7.4810581 5.9997364) with tilt (-2.9999396e-06 -0.49166618 -1.2899967e-06) triclinic box = (-8.3699546 -7.4810581 -5.9997364) to (8.3699546 7.4810581 5.9997364) with tilt (-2.9999396e-06 -0.49178873 -1.2899967e-06) triclinic box = (-8.3699546 -7.4810581 -5.9997364) to (8.3699546 7.4810581 5.9997364) with tilt (-2.9999396e-06 -0.49178873 -1.2903182e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197818 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020421119 estimated relative force accuracy = 6.1497594e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.075080402 -3.82156 -12451.84 -9927.4772 -10821.311 0.13079572 -2653.8965 0.078762892 -88.127268 -12289.01 -9797.6582 -10679.804 0.12908534 -2619.1922 0.07773293 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720402675357394884 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720402675357394884 8.3720402675357394884 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720402675357394884 8.3720402675357394884 y final -7.4829222563964004067 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720402675357394884 8.3720402675357394884 y final -7.4829222563964004067 7.4829222563964004067 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720402675357394884 8.3720402675357394884 y final -7.4829222563964004067 7.4829222563964004067 z final -6.0012314560283694931 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720402675357394884 8.3720402675357394884 y final -7.4829222563964004067 7.4829222563964004067 z final -6.0012314560283694931 6.0012314560283694931 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720402675357394884 8.3720402675357394884 y final -7.4829222563964004067 7.4829222563964004067 z final -6.0012314560283694931 6.0012314560283694931 xy final -3.0006871217754930708e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720402675357394884 8.3720402675357394884 y final -7.4829222563964004067 7.4829222563964004067 z final -6.0012314560283694931 6.0012314560283694931 xy final -3.0006871217754930708e-06 xz final -0.49191127889115071614 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3720402675357394884 8.3720402675357394884 y final -7.4829222563964004067 7.4829222563964004067 z final -6.0012314560283694931 6.0012314560283694931 xy final -3.0006871217754930708e-06 xz final -0.49191127889115071614 yz final -1.2906397585251314071e-06 remap Changing box ... triclinic box = (-8.3720403 -7.4810581 -5.9997364) to (8.3720403 7.4810581 5.9997364) with tilt (-2.9999396e-06 -0.49178873 -1.2903182e-06) triclinic box = (-8.3720403 -7.4829223 -5.9997364) to (8.3720403 7.4829223 5.9997364) with tilt (-2.9999396e-06 -0.49178873 -1.2903182e-06) triclinic box = (-8.3720403 -7.4829223 -6.0012315) to (8.3720403 7.4829223 6.0012315) with tilt (-2.9999396e-06 -0.49178873 -1.2903182e-06) triclinic box = (-8.3720403 -7.4829223 -6.0012315) to (8.3720403 7.4829223 6.0012315) with tilt (-3.0006871e-06 -0.49178873 -1.2903182e-06) triclinic box = (-8.3720403 -7.4829223 -6.0012315) to (8.3720403 7.4829223 6.0012315) with tilt (-3.0006871e-06 -0.49191128 -1.2903182e-06) triclinic box = (-8.3720403 -7.4829223 -6.0012315) to (8.3720403 7.4829223 6.0012315) with tilt (-3.0006871e-06 -0.49191128 -1.2906398e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196594 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020434945 estimated relative force accuracy = 6.153923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.080863656 -3.8214849 -13193.519 -10667.073 -11561.964 0.13059584 -2655.5677 0.077865022 -88.125535 -13020.991 -10527.583 -11410.771 0.12888807 -2620.8415 0.076846802 Loop time of 3.4e-07 on 1 procs for 0 steps with 216 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741259776173375684 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741259776173375684 8.3741259776173375684 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741259776173375684 8.3741259776173375684 y final -7.4847864622400459567 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741259776173375684 8.3741259776173375684 y final -7.4847864622400459567 7.4847864622400459567 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741259776173375684 8.3741259776173375684 y final -7.4847864622400459567 7.4847864622400459567 z final -6.0027265311295217032 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741259776173375684 8.3741259776173375684 y final -7.4847864622400459567 7.4847864622400459567 z final -6.0027265311295217032 6.0027265311295217032 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741259776173375684 8.3741259776173375684 y final -7.4847864622400459567 7.4847864622400459567 z final -6.0027265311295217032 6.0027265311295217032 xy final -3.001434677112258205e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741259776173375684 8.3741259776173375684 y final -7.4847864622400459567 7.4847864622400459567 z final -6.0027265311295217032 6.0027265311295217032 xy final -3.001434677112258205e-06 xz final -0.49203382778972842848 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3741259776173375684 8.3741259776173375684 y final -7.4847864622400459567 7.4847864622400459567 z final -6.0027265311295217032 6.0027265311295217032 xy final -3.001434677112258205e-06 xz final -0.49203382778972842848 yz final -1.2909612930937721513e-06 remap Changing box ... triclinic box = (-8.374126 -7.4829223 -6.0012315) to (8.374126 7.4829223 6.0012315) with tilt (-3.0006871e-06 -0.49191128 -1.2906398e-06) triclinic box = (-8.374126 -7.4847865 -6.0012315) to (8.374126 7.4847865 6.0012315) with tilt (-3.0006871e-06 -0.49191128 -1.2906398e-06) triclinic box = (-8.374126 -7.4847865 -6.0027265) to (8.374126 7.4847865 6.0027265) with tilt (-3.0006871e-06 -0.49191128 -1.2906398e-06) triclinic box = (-8.374126 -7.4847865 -6.0027265) to (8.374126 7.4847865 6.0027265) with tilt (-3.0014347e-06 -0.49191128 -1.2906398e-06) triclinic box = (-8.374126 -7.4847865 -6.0027265) to (8.374126 7.4847865 6.0027265) with tilt (-3.0014347e-06 -0.49203383 -1.2906398e-06) triclinic box = (-8.374126 -7.4847865 -6.0027265) to (8.374126 7.4847865 6.0027265) with tilt (-3.0014347e-06 -0.49203383 -1.2909613e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28820511 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00028152609 estimated relative force accuracy = 8.4780745e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18225 7200 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 13.98 | 13.98 | 13.98 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.086678166 -3.8214054 -13935.119 -11406.445 -12302.62 0.13197141 -2657.0384 0.078602648 -88.123703 -13752.893 -11257.286 -12141.742 0.13024566 -2622.2931 0.077574782 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90216 Ave neighs/atom = 417.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762116876989356484 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762116876989356484 8.3762116876989356484 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762116876989356484 8.3762116876989356484 y final -7.4866506680836923948 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762116876989356484 8.3762116876989356484 y final -7.4866506680836923948 7.4866506680836923948 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762116876989356484 8.3762116876989356484 y final -7.4866506680836923948 7.4866506680836923948 z final -6.0042216062306748015 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762116876989356484 8.3762116876989356484 y final -7.4866506680836923948 7.4866506680836923948 z final -6.0042216062306748015 6.0042216062306748015 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762116876989356484 8.3762116876989356484 y final -7.4866506680836923948 7.4866506680836923948 z final -6.0042216062306748015 6.0042216062306748015 xy final -3.0021822324490233392e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762116876989356484 8.3762116876989356484 y final -7.4866506680836923948 7.4866506680836923948 z final -6.0042216062306748015 6.0042216062306748015 xy final -3.0021822324490233392e-06 xz final -0.49215637668830619633 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3762116876989356484 8.3762116876989356484 y final -7.4866506680836923948 7.4866506680836923948 z final -6.0042216062306748015 6.0042216062306748015 xy final -3.0021822324490233392e-06 xz final -0.49215637668830619633 yz final -1.2912828276624133191e-06 remap Changing box ... triclinic box = (-8.3762117 -7.4847865 -6.0027265) to (8.3762117 7.4847865 6.0027265) with tilt (-3.0014347e-06 -0.49203383 -1.2909613e-06) triclinic box = (-8.3762117 -7.4866507 -6.0027265) to (8.3762117 7.4866507 6.0027265) with tilt (-3.0014347e-06 -0.49203383 -1.2909613e-06) triclinic box = (-8.3762117 -7.4866507 -6.0042216) to (8.3762117 7.4866507 6.0042216) with tilt (-3.0014347e-06 -0.49203383 -1.2909613e-06) triclinic box = (-8.3762117 -7.4866507 -6.0042216) to (8.3762117 7.4866507 6.0042216) with tilt (-3.0021822e-06 -0.49203383 -1.2909613e-06) triclinic box = (-8.3762117 -7.4866507 -6.0042216) to (8.3762117 7.4866507 6.0042216) with tilt (-3.0021822e-06 -0.49215638 -1.2909613e-06) triclinic box = (-8.3762117 -7.4866507 -6.0042216) to (8.3762117 7.4866507 6.0042216) with tilt (-3.0021822e-06 -0.49215638 -1.2912828e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194145 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020462621 estimated relative force accuracy = 6.1622576e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.092432093 -3.8213202 -14674.432 -12144.422 -13041.112 0.13072826 -2658.4382 0.078495684 -88.121739 -14482.538 -11985.612 -12870.577 0.12901876 -2623.6745 0.077469217 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90144 ave 90144 max 90144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90144 Ave neighs/atom = 417.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782973977805355048 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782973977805355048 8.3782973977805355048 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782973977805355048 8.3782973977805355048 y final -7.4885148739273397211 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782973977805355048 8.3782973977805355048 y final -7.4885148739273397211 7.4885148739273397211 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782973977805355048 8.3782973977805355048 y final -7.4885148739273397211 7.4885148739273397211 z final -6.0057166813318287879 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782973977805355048 8.3782973977805355048 y final -7.4885148739273397211 7.4885148739273397211 z final -6.0057166813318287879 6.0057166813318287879 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782973977805355048 8.3782973977805355048 y final -7.4885148739273397211 7.4885148739273397211 z final -6.0057166813318287879 6.0057166813318287879 xy final -3.002929787785788897e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782973977805355048 8.3782973977805355048 y final -7.4885148739273397211 7.4885148739273397211 z final -6.0057166813318287879 6.0057166813318287879 xy final -3.002929787785788897e-06 xz final -0.49227892558688401969 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782973977805355048 8.3782973977805355048 y final -7.4885148739273397211 7.4885148739273397211 z final -6.0057166813318287879 6.0057166813318287879 xy final -3.002929787785788897e-06 xz final -0.49227892558688401969 yz final -1.2916043622310544869e-06 remap Changing box ... triclinic box = (-8.3782974 -7.4866507 -6.0042216) to (8.3782974 7.4866507 6.0042216) with tilt (-3.0021822e-06 -0.49215638 -1.2912828e-06) triclinic box = (-8.3782974 -7.4885149 -6.0042216) to (8.3782974 7.4885149 6.0042216) with tilt (-3.0021822e-06 -0.49215638 -1.2912828e-06) triclinic box = (-8.3782974 -7.4885149 -6.0057167) to (8.3782974 7.4885149 6.0057167) with tilt (-3.0021822e-06 -0.49215638 -1.2912828e-06) triclinic box = (-8.3782974 -7.4885149 -6.0057167) to (8.3782974 7.4885149 6.0057167) with tilt (-3.0029298e-06 -0.49215638 -1.2912828e-06) triclinic box = (-8.3782974 -7.4885149 -6.0057167) to (8.3782974 7.4885149 6.0057167) with tilt (-3.0029298e-06 -0.49227893 -1.2912828e-06) triclinic box = (-8.3782974 -7.4885149 -6.0057167) to (8.3782974 7.4885149 6.0057167) with tilt (-3.0029298e-06 -0.49227893 -1.2916044e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192922 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020476472 estimated relative force accuracy = 6.1664286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.098216911 -3.8212314 -15414.018 -12882.083 -13779.728 0.13119865 -2660.0174 0.079422946 -88.119691 -15212.453 -12713.628 -13599.534 0.129483 -2625.233 0.078384353 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90000 ave 90000 max 90000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90000 Ave neighs/atom = 416.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803831078621318085 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803831078621318085 8.3803831078621318085 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803831078621318085 8.3803831078621318085 y final -7.4903790797709852711 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803831078621318085 8.3803831078621318085 y final -7.4903790797709852711 7.4903790797709852711 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803831078621318085 8.3803831078621318085 y final -7.4903790797709852711 7.4903790797709852711 z final -6.007211756432980998 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803831078621318085 8.3803831078621318085 y final -7.4903790797709852711 7.4903790797709852711 z final -6.007211756432980998 6.007211756432980998 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803831078621318085 8.3803831078621318085 y final -7.4903790797709852711 7.4903790797709852711 z final -6.007211756432980998 6.007211756432980998 xy final -3.0036773431225536077e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803831078621318085 8.3803831078621318085 y final -7.4903790797709852711 7.4903790797709852711 z final -6.007211756432980998 6.007211756432980998 xy final -3.0036773431225536077e-06 xz final -0.49240147448546173203 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803831078621318085 8.3803831078621318085 y final -7.4903790797709852711 7.4903790797709852711 z final -6.007211756432980998 6.007211756432980998 xy final -3.0036773431225536077e-06 xz final -0.49240147448546173203 yz final -1.2919258967996954429e-06 remap Changing box ... triclinic box = (-8.3803831 -7.4885149 -6.0057167) to (8.3803831 7.4885149 6.0057167) with tilt (-3.0029298e-06 -0.49227893 -1.2916044e-06) triclinic box = (-8.3803831 -7.4903791 -6.0057167) to (8.3803831 7.4903791 6.0057167) with tilt (-3.0029298e-06 -0.49227893 -1.2916044e-06) triclinic box = (-8.3803831 -7.4903791 -6.0072118) to (8.3803831 7.4903791 6.0072118) with tilt (-3.0029298e-06 -0.49227893 -1.2916044e-06) triclinic box = (-8.3803831 -7.4903791 -6.0072118) to (8.3803831 7.4903791 6.0072118) with tilt (-3.0036773e-06 -0.49227893 -1.2916044e-06) triclinic box = (-8.3803831 -7.4903791 -6.0072118) to (8.3803831 7.4903791 6.0072118) with tilt (-3.0036773e-06 -0.49240147 -1.2916044e-06) triclinic box = (-8.3803831 -7.4903791 -6.0072118) to (8.3803831 7.4903791 6.0072118) with tilt (-3.0036773e-06 -0.49240147 -1.2919259e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191698 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002049033 estimated relative force accuracy = 6.1706021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.10400425 -3.821137 -16152.681 -13618.823 -14517.521 0.13096967 -2661.4268 0.078025765 -88.117513 -15941.456 -13440.733 -14327.679 0.12925701 -2626.624 0.077005443 Loop time of 3.3e-07 on 1 procs for 0 steps with 216 atoms 303.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90000 ave 90000 max 90000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90000 Ave neighs/atom = 416.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824688179437316649 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824688179437316649 8.3824688179437316649 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824688179437316649 8.3824688179437316649 y final -7.4922432856146317093 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824688179437316649 8.3824688179437316649 y final -7.4922432856146317093 7.4922432856146317093 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824688179437316649 8.3824688179437316649 y final -7.4922432856146317093 7.4922432856146317093 z final -6.0087068315341340963 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824688179437316649 8.3824688179437316649 y final -7.4922432856146317093 7.4922432856146317093 z final -6.0087068315341340963 6.0087068315341340963 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824688179437316649 8.3824688179437316649 y final -7.4922432856146317093 7.4922432856146317093 z final -6.0087068315341340963 6.0087068315341340963 xy final -3.0044248984593191654e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824688179437316649 8.3824688179437316649 y final -7.4922432856146317093 7.4922432856146317093 z final -6.0087068315341340963 6.0087068315341340963 xy final -3.0044248984593191654e-06 xz final -0.49252402338403949988 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824688179437316649 8.3824688179437316649 y final -7.4922432856146317093 7.4922432856146317093 z final -6.0087068315341340963 6.0087068315341340963 xy final -3.0044248984593191654e-06 xz final -0.49252402338403949988 yz final -1.2922474313683366107e-06 remap Changing box ... triclinic box = (-8.3824688 -7.4903791 -6.0072118) to (8.3824688 7.4903791 6.0072118) with tilt (-3.0036773e-06 -0.49240147 -1.2919259e-06) triclinic box = (-8.3824688 -7.4922433 -6.0072118) to (8.3824688 7.4922433 6.0072118) with tilt (-3.0036773e-06 -0.49240147 -1.2919259e-06) triclinic box = (-8.3824688 -7.4922433 -6.0087068) to (8.3824688 7.4922433 6.0087068) with tilt (-3.0036773e-06 -0.49240147 -1.2919259e-06) triclinic box = (-8.3824688 -7.4922433 -6.0087068) to (8.3824688 7.4922433 6.0087068) with tilt (-3.0044249e-06 -0.49240147 -1.2919259e-06) triclinic box = (-8.3824688 -7.4922433 -6.0087068) to (8.3824688 7.4922433 6.0087068) with tilt (-3.0044249e-06 -0.49252402 -1.2919259e-06) triclinic box = (-8.3824688 -7.4922433 -6.0087068) to (8.3824688 7.4922433 6.0087068) with tilt (-3.0044249e-06 -0.49252402 -1.2922474e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190474 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020504197 estimated relative force accuracy = 6.174778e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.1097904 -3.8210383 -16890.868 -14354.989 -15254.714 0.13207453 -2663.0438 0.079069043 -88.115237 -16669.991 -14167.273 -15055.232 0.13034743 -2628.2199 0.078035078 Loop time of 5e-07 on 1 procs for 0 steps with 216 atoms 200.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845545280253279685 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845545280253279685 8.3845545280253279685 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845545280253279685 8.3845545280253279685 y final -7.4941074914582772593 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845545280253279685 8.3845545280253279685 y final -7.4941074914582772593 7.4941074914582772593 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845545280253279685 8.3845545280253279685 y final -7.4941074914582772593 7.4941074914582772593 z final -6.0102019066352863064 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845545280253279685 8.3845545280253279685 y final -7.4941074914582772593 7.4941074914582772593 z final -6.0102019066352863064 6.0102019066352863064 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845545280253279685 8.3845545280253279685 y final -7.4941074914582772593 7.4941074914582772593 z final -6.0102019066352863064 6.0102019066352863064 xy final -3.0051724537960838761e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845545280253279685 8.3845545280253279685 y final -7.4941074914582772593 7.4941074914582772593 z final -6.0102019066352863064 6.0102019066352863064 xy final -3.0051724537960838761e-06 xz final -0.49264657228261721222 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845545280253279685 8.3845545280253279685 y final -7.4941074914582772593 7.4941074914582772593 z final -6.0102019066352863064 6.0102019066352863064 xy final -3.0051724537960838761e-06 xz final -0.49264657228261721222 yz final -1.2925689659369773549e-06 remap Changing box ... triclinic box = (-8.3845545 -7.4922433 -6.0087068) to (8.3845545 7.4922433 6.0087068) with tilt (-3.0044249e-06 -0.49252402 -1.2922474e-06) triclinic box = (-8.3845545 -7.4941075 -6.0087068) to (8.3845545 7.4941075 6.0087068) with tilt (-3.0044249e-06 -0.49252402 -1.2922474e-06) triclinic box = (-8.3845545 -7.4941075 -6.0102019) to (8.3845545 7.4941075 6.0102019) with tilt (-3.0044249e-06 -0.49252402 -1.2922474e-06) triclinic box = (-8.3845545 -7.4941075 -6.0102019) to (8.3845545 7.4941075 6.0102019) with tilt (-3.0051725e-06 -0.49252402 -1.2922474e-06) triclinic box = (-8.3845545 -7.4941075 -6.0102019) to (8.3845545 7.4941075 6.0102019) with tilt (-3.0051725e-06 -0.49264657 -1.2922474e-06) triclinic box = (-8.3845545 -7.4941075 -6.0102019) to (8.3845545 7.4941075 6.0102019) with tilt (-3.0051725e-06 -0.49264657 -1.292569e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28813973 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00028253051 estimated relative force accuracy = 8.5083225e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18225 7200 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 13.98 | 13.98 | 13.98 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0.11560723 -3.8209357 -17629.197 -15090.76 -15991.926 0.13153977 -2664.7991 0.07946304 -88.11287 -17398.665 -14893.422 -15782.803 0.12981966 -2629.9523 0.078423923 Loop time of 3.31e-07 on 1 procs for 0 steps with 216 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89640 ave 89640 max 89640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89640 Ave neighs/atom = 415 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 113.92374010134632556 found at scale 0.99950000000000005507 at step number -2 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 8.3386689062301666553 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 8.3386689062301666553 y final -7.4530949628980591726 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 8.3386689062301666553 y final -7.4530949628980591726 7.4530949628980591726 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 8.3386689062301666553 y final -7.4530949628980591726 7.4530949628980591726 z final -5.9773102544099199207 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 8.3386689062301666553 y final -7.4530949628980591726 7.4530949628980591726 z final -5.9773102544099199207 5.9773102544099199207 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 8.3386689062301666553 y final -7.4530949628980591726 7.4530949628980591726 z final -5.9773102544099199207 5.9773102544099199207 xy final -2.9887262363872500765e-06 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 8.3386689062301666553 y final -7.4530949628980591726 7.4530949628980591726 z final -5.9773102544099199207 5.9773102544099199207 xy final -2.9887262363872500765e-06 xz final -0.48995049651390648604 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3386689062301666553 8.3386689062301666553 y final -7.4530949628980591726 7.4530949628980591726 z final -5.9773102544099199207 5.9773102544099199207 xy final -2.9887262363872500765e-06 xz final -0.48995049651390648604 yz final -1.2854952054268748402e-06 remap Changing box ... triclinic box = (-8.3386689 -7.4941075 -6.0102019) to (8.3386689 7.4941075 6.0102019) with tilt (-3.0051725e-06 -0.49264657 -1.292569e-06) triclinic box = (-8.3386689 -7.453095 -6.0102019) to (8.3386689 7.453095 6.0102019) with tilt (-3.0051725e-06 -0.49264657 -1.292569e-06) triclinic box = (-8.3386689 -7.453095 -5.9773103) to (8.3386689 7.453095 5.9773103) with tilt (-3.0051725e-06 -0.49264657 -1.292569e-06) triclinic box = (-8.3386689 -7.453095 -5.9773103) to (8.3386689 7.453095 5.9773103) with tilt (-2.9887262e-06 -0.49264657 -1.292569e-06) triclinic box = (-8.3386689 -7.453095 -5.9773103) to (8.3386689 7.453095 5.9773103) with tilt (-2.9887262e-06 -0.4899505 -1.292569e-06) triclinic box = (-8.3386689 -7.453095 -5.9773103) to (8.3386689 7.453095 5.9773103) with tilt (-2.9887262e-06 -0.4899505 -1.2854952e-06) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216188 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020214714 estimated relative force accuracy = 6.0876011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2709 0 -3.8221672 -1256.3799 1243.3139 359.36566 0.12987598 -2629.8525 0.078897927 -88.14127 -1239.9505 1227.0554 354.66633 0.12817762 -2595.4627 0.077866199 2730 0 -3.8222206 -67.454712 73.052911 7.6965798 0.016268962 -129.89579 0.0041271575 -88.142502 -66.572625 72.097618 7.5959336 0.016056217 -128.19718 0.0040731877 Loop time of 0.230003 on 1 procs for 21 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1412699731973 -88.1425020129815 -88.1425020129815 Force two-norm initial, final = 174.70895 8.6891378 Force max component initial, final = 156.80485 7.6242616 Final line search alpha, max atom move = 2.5617235e-08 1.953125e-07 Iterations, force evaluations = 21 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081492 | 0.081492 | 0.081492 | 0.0 | 35.43 Bond | 0.018682 | 0.018682 | 0.018682 | 0.0 | 8.12 Kspace | 0.046408 | 0.046408 | 0.046408 | 0.0 | 20.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085947 | 0.00085947 | 0.00085947 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8498e-05 | 3.8498e-05 | 3.8498e-05 | 0.0 | 0.02 Other | | 0.08252 | | | 35.88 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29217583 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020188688 estimated relative force accuracy = 6.0797634e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2730 0.051634532 -3.8222206 -69.554454 68.08274 4.2880417 0.016277456 -127.76965 0.00412637 -88.142502 -68.644908 67.19244 4.2319681 0.0160646 -126.09884 0.0040724105 3000 0.0011461508 -3.822267 -2315.4524 -405.40337 -965.96415 0.060720068 -2219.631 0.03356856 -88.143571 -2285.1739 -400.10202 -953.3325 0.059926048 -2190.6054 0.033129593 3045 0.000811502 -3.8222724 -2442.8491 -420.16544 -962.16106 0.059583655 -2434.844 0.034233399 -88.143695 -2410.9046 -414.67105 -949.57914 0.058804495 -2403.0042 0.033785738 Loop time of 1.09173 on 1 procs for 315 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.1425019969097 -88.143693538486 -88.1436951045088 Force two-norm initial, final = 15.513707 0.22965811 Force max component initial, final = 1.1907206 0.018713681 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 315 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60864 | 0.60864 | 0.60864 | 0.0 | 55.75 Bond | 0.13674 | 0.13674 | 0.13674 | 0.0 | 12.53 Kspace | 0.33817 | 0.33817 | 0.33817 | 0.0 | 30.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062935 | 0.0062935 | 0.0062935 | 0.0 | 0.58 Output | 2.6109e-05 | 2.6109e-05 | 2.6109e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001866 | | | 0.17 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 12 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.332903670263219098 variable xhi_orig string $(xhi) variable xhi_orig string 8.332903670263219098 variable ylo_orig string $(ylo) variable ylo_orig string -7.4580923062434587578 variable yhi_orig string $(yhi) variable yhi_orig string 7.4580923062434587578 variable zlo_orig string $(zlo) variable zlo_orig string -5.9781487017490189118 variable zhi_orig string $(zhi) variable zhi_orig string 5.9781487017490189118 variable xy_orig string $(xy) variable xy_orig string -1.3872883621781718626e-06 variable xz_orig string $(xz) variable xz_orig string -0.52205437180289293586 variable yz_orig string $(yz) variable yz_orig string -5.0576616831885176684e-07 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2912391519119026384 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2912391519119026384 8.2912391519119026384 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2912391519119026384 8.2912391519119026384 y final -7.4208018447122414685 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2912391519119026384 8.2912391519119026384 y final -7.4208018447122414685 7.4208018447122414685 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2912391519119026384 8.2912391519119026384 y final -7.4208018447122414685 7.4208018447122414685 z final -5.9482579582402737017 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2912391519119026384 8.2912391519119026384 y final -7.4208018447122414685 7.4208018447122414685 z final -5.9482579582402737017 5.9482579582402737017 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2912391519119026384 8.2912391519119026384 y final -7.4208018447122414685 7.4208018447122414685 z final -5.9482579582402737017 5.9482579582402737017 xy final -1.3803519203672809228e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2912391519119026384 8.2912391519119026384 y final -7.4208018447122414685 7.4208018447122414685 z final -5.9482579582402737017 5.9482579582402737017 xy final -1.3803519203672809228e-06 xz final -0.51944409994387852336 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2912391519119026384 8.2912391519119026384 y final -7.4208018447122414685 7.4208018447122414685 z final -5.9482579582402737017 5.9482579582402737017 xy final -1.3803519203672809228e-06 xz final -0.51944409994387852336 yz final -5.0323733747725745825e-07 remap Changing box ... triclinic box = (-8.2912392 -7.4580923 -5.9781487) to (8.2912392 7.4580923 5.9781487) with tilt (-1.3872884e-06 -0.52205437 -5.0576617e-07) triclinic box = (-8.2912392 -7.4208018 -5.9781487) to (8.2912392 7.4208018 5.9781487) with tilt (-1.3872884e-06 -0.52205437 -5.0576617e-07) triclinic box = (-8.2912392 -7.4208018 -5.948258) to (8.2912392 7.4208018 5.948258) with tilt (-1.3872884e-06 -0.52205437 -5.0576617e-07) triclinic box = (-8.2912392 -7.4208018 -5.948258) to (8.2912392 7.4208018 5.948258) with tilt (-1.3803519e-06 -0.52205437 -5.0576617e-07) triclinic box = (-8.2912392 -7.4208018 -5.948258) to (8.2912392 7.4208018 5.948258) with tilt (-1.3803519e-06 -0.5194441 -5.0576617e-07) triclinic box = (-8.2912392 -7.4208018 -5.948258) to (8.2912392 7.4208018 5.948258) with tilt (-1.3803519e-06 -0.5194441 -5.0323734e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2924208 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019916855 estimated relative force accuracy = 5.9979016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.11580737 -3.8214978 12748.671 14735.555 14211.327 0.059782501 -2405.2297 0.033448892 -88.125833 12581.96 14542.862 14025.49 0.059000741 -2373.7772 0.033011489 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92592 ave 92592 max 92592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92592 Ave neighs/atom = 428.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13716.770764691833392 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2933223778294689055 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2933223778294689055 8.2933223778294689055 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2933223778294689055 8.2933223778294689055 y final -7.4226663677888025106 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2933223778294689055 8.2933223778294689055 y final -7.4226663677888025106 7.4226663677888025106 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2933223778294689055 8.2933223778294689055 y final -7.4226663677888025106 7.4226663677888025106 z final -5.9497524954157112731 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2933223778294689055 8.2933223778294689055 y final -7.4226663677888025106 7.4226663677888025106 z final -5.9497524954157112731 5.9497524954157112731 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2933223778294689055 8.2933223778294689055 y final -7.4226663677888025106 7.4226663677888025106 z final -5.9497524954157112731 5.9497524954157112731 xy final -1.3806987424578256074e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2933223778294689055 8.2933223778294689055 y final -7.4226663677888025106 7.4226663677888025106 z final -5.9497524954157112731 5.9497524954157112731 xy final -1.3806987424578256074e-06 xz final -0.51957461353682921068 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2933223778294689055 8.2933223778294689055 y final -7.4226663677888025106 7.4226663677888025106 z final -5.9497524954157112731 5.9497524954157112731 xy final -1.3806987424578256074e-06 xz final -0.51957461353682921068 yz final -5.033637790193371525e-07 remap Changing box ... triclinic box = (-8.2933224 -7.4208018 -5.948258) to (8.2933224 7.4208018 5.948258) with tilt (-1.3803519e-06 -0.5194441 -5.0323734e-07) triclinic box = (-8.2933224 -7.4226664 -5.948258) to (8.2933224 7.4226664 5.948258) with tilt (-1.3803519e-06 -0.5194441 -5.0323734e-07) triclinic box = (-8.2933224 -7.4226664 -5.9497525) to (8.2933224 7.4226664 5.9497525) with tilt (-1.3803519e-06 -0.5194441 -5.0323734e-07) triclinic box = (-8.2933224 -7.4226664 -5.9497525) to (8.2933224 7.4226664 5.9497525) with tilt (-1.3806987e-06 -0.5194441 -5.0323734e-07) triclinic box = (-8.2933224 -7.4226664 -5.9497525) to (8.2933224 7.4226664 5.9497525) with tilt (-1.3806987e-06 -0.51957461 -5.0323734e-07) triclinic box = (-8.2933224 -7.4226664 -5.9497525) to (8.2933224 7.4226664 5.9497525) with tilt (-1.3806987e-06 -0.51957461 -5.0336378e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29240855 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019930369 estimated relative force accuracy = 6.0019714e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.11002225 -3.8215839 11981.675 13970.421 13445.256 0.059545945 -2406.7528 0.034721215 -88.127818 11824.993 13787.733 13269.436 0.058767279 -2375.2803 0.034267175 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92520 ave 92520 max 92520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92520 Ave neighs/atom = 428.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12960.72083838650542 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2954056037470351725 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2954056037470351725 8.2954056037470351725 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2954056037470351725 8.2954056037470351725 y final -7.4245308908653635527 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2954056037470351725 8.2954056037470351725 y final -7.4245308908653635527 7.4245308908653635527 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2954056037470351725 8.2954056037470351725 y final -7.4245308908653635527 7.4245308908653635527 z final -5.9512470325911488445 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2954056037470351725 8.2954056037470351725 y final -7.4245308908653635527 7.4245308908653635527 z final -5.9512470325911488445 5.9512470325911488445 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2954056037470351725 8.2954056037470351725 y final -7.4245308908653635527 7.4245308908653635527 z final -5.9512470325911488445 5.9512470325911488445 xy final -1.3810455645483700803e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2954056037470351725 8.2954056037470351725 y final -7.4245308908653635527 7.4245308908653635527 z final -5.9512470325911488445 5.9512470325911488445 xy final -1.3810455645483700803e-06 xz final -0.519705127129779898 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2954056037470351725 8.2954056037470351725 y final -7.4245308908653635527 7.4245308908653635527 z final -5.9512470325911488445 5.9512470325911488445 xy final -1.3810455645483700803e-06 xz final -0.519705127129779898 yz final -5.0349022056141695263e-07 remap Changing box ... triclinic box = (-8.2954056 -7.4226664 -5.9497525) to (8.2954056 7.4226664 5.9497525) with tilt (-1.3806987e-06 -0.51957461 -5.0336378e-07) triclinic box = (-8.2954056 -7.4245309 -5.9497525) to (8.2954056 7.4245309 5.9497525) with tilt (-1.3806987e-06 -0.51957461 -5.0336378e-07) triclinic box = (-8.2954056 -7.4245309 -5.951247) to (8.2954056 7.4245309 5.951247) with tilt (-1.3806987e-06 -0.51957461 -5.0336378e-07) triclinic box = (-8.2954056 -7.4245309 -5.951247) to (8.2954056 7.4245309 5.951247) with tilt (-1.3810456e-06 -0.51957461 -5.0336378e-07) triclinic box = (-8.2954056 -7.4245309 -5.951247) to (8.2954056 7.4245309 5.951247) with tilt (-1.3810456e-06 -0.51970513 -5.0336378e-07) triclinic box = (-8.2954056 -7.4245309 -5.951247) to (8.2954056 7.4245309 5.951247) with tilt (-1.3810456e-06 -0.51970513 -5.0349022e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29239629 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019943891 estimated relative force accuracy = 6.0060436e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.10423721 -3.8216654 11215.387 13205.903 12679.891 0.060363239 -2408.2612 0.033414707 -88.129699 11068.727 13033.213 12514.079 0.059573885 -2376.769 0.032977751 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92520 ave 92520 max 92520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92520 Ave neighs/atom = 428.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12205.339660258752701 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2974888296646014396 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2974888296646014396 8.2974888296646014396 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2974888296646014396 8.2974888296646014396 y final -7.4263954139419245948 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2974888296646014396 8.2974888296646014396 y final -7.4263954139419245948 7.4263954139419245948 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2974888296646014396 8.2974888296646014396 y final -7.4263954139419245948 7.4263954139419245948 z final -5.9527415697665855276 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2974888296646014396 8.2974888296646014396 y final -7.4263954139419245948 7.4263954139419245948 z final -5.9527415697665855276 5.9527415697665855276 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2974888296646014396 8.2974888296646014396 y final -7.4263954139419245948 7.4263954139419245948 z final -5.9527415697665855276 5.9527415697665855276 xy final -1.3813923866389147649e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2974888296646014396 8.2974888296646014396 y final -7.4263954139419245948 7.4263954139419245948 z final -5.9527415697665855276 5.9527415697665855276 xy final -1.3813923866389147649e-06 xz final -0.51983564072273069634 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2974888296646014396 8.2974888296646014396 y final -7.4263954139419245948 7.4263954139419245948 z final -5.9527415697665855276 5.9527415697665855276 xy final -1.3813923866389147649e-06 xz final -0.51983564072273069634 yz final -5.0361666210349664689e-07 remap Changing box ... triclinic box = (-8.2974888 -7.4245309 -5.951247) to (8.2974888 7.4245309 5.951247) with tilt (-1.3810456e-06 -0.51970513 -5.0349022e-07) triclinic box = (-8.2974888 -7.4263954 -5.951247) to (8.2974888 7.4263954 5.951247) with tilt (-1.3810456e-06 -0.51970513 -5.0349022e-07) triclinic box = (-8.2974888 -7.4263954 -5.9527416) to (8.2974888 7.4263954 5.9527416) with tilt (-1.3810456e-06 -0.51970513 -5.0349022e-07) triclinic box = (-8.2974888 -7.4263954 -5.9527416) to (8.2974888 7.4263954 5.9527416) with tilt (-1.3813924e-06 -0.51970513 -5.0349022e-07) triclinic box = (-8.2974888 -7.4263954 -5.9527416) to (8.2974888 7.4263954 5.9527416) with tilt (-1.3813924e-06 -0.51983564 -5.0349022e-07) triclinic box = (-8.2974888 -7.4263954 -5.9527416) to (8.2974888 7.4263954 5.9527416) with tilt (-1.3813924e-06 -0.51983564 -5.0361666e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29238404 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019957422 estimated relative force accuracy = 6.0101183e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.098451351 -3.8217415 10449.944 12442.268 11915.355 0.059887791 -2409.7578 0.033884855 -88.131452 10313.293 12279.564 11759.541 0.059104655 -2378.2461 0.033441751 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92376 ave 92376 max 92376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92376 Ave neighs/atom = 427.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11450.799027507395294 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2995720555821659303 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2995720555821659303 8.2995720555821659303 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2995720555821659303 8.2995720555821659303 y final -7.4282599370184847487 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2995720555821659303 8.2995720555821659303 y final -7.4282599370184847487 7.4282599370184847487 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2995720555821659303 8.2995720555821659303 y final -7.4282599370184847487 7.4282599370184847487 z final -5.954236106942023099 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2995720555821659303 8.2995720555821659303 y final -7.4282599370184847487 7.4282599370184847487 z final -5.954236106942023099 5.954236106942023099 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2995720555821659303 8.2995720555821659303 y final -7.4282599370184847487 7.4282599370184847487 z final -5.954236106942023099 5.954236106942023099 xy final -1.3817392087294592378e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2995720555821659303 8.2995720555821659303 y final -7.4282599370184847487 7.4282599370184847487 z final -5.954236106942023099 5.954236106942023099 xy final -1.3817392087294592378e-06 xz final -0.51996615431568138366 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2995720555821659303 8.2995720555821659303 y final -7.4282599370184847487 7.4282599370184847487 z final -5.954236106942023099 5.954236106942023099 xy final -1.3817392087294592378e-06 xz final -0.51996615431568138366 yz final -5.0374310364557634114e-07 remap Changing box ... triclinic box = (-8.2995721 -7.4263954 -5.9527416) to (8.2995721 7.4263954 5.9527416) with tilt (-1.3813924e-06 -0.51983564 -5.0361666e-07) triclinic box = (-8.2995721 -7.4282599 -5.9527416) to (8.2995721 7.4282599 5.9527416) with tilt (-1.3813924e-06 -0.51983564 -5.0361666e-07) triclinic box = (-8.2995721 -7.4282599 -5.9542361) to (8.2995721 7.4282599 5.9542361) with tilt (-1.3813924e-06 -0.51983564 -5.0361666e-07) triclinic box = (-8.2995721 -7.4282599 -5.9542361) to (8.2995721 7.4282599 5.9542361) with tilt (-1.3817392e-06 -0.51983564 -5.0361666e-07) triclinic box = (-8.2995721 -7.4282599 -5.9542361) to (8.2995721 7.4282599 5.9542361) with tilt (-1.3817392e-06 -0.51996615 -5.0361666e-07) triclinic box = (-8.2995721 -7.4282599 -5.9542361) to (8.2995721 7.4282599 5.9542361) with tilt (-1.3817392e-06 -0.51996615 -5.037431e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29237179 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0001997096 estimated relative force accuracy = 6.0141954e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.092666067 -3.8218126 9685.3305 11679.281 11151.833 0.058385771 -2411.5497 0.03409781 -88.133093 9558.678 11526.554 11006.004 0.057622276 -2380.0145 0.033651922 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92160 ave 92160 max 92160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92160 Ave neighs/atom = 426.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10697.078642806580319 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3016552814997321974 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3016552814997321974 8.3016552814997321974 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3016552814997321974 8.3016552814997321974 y final -7.4301244600950457908 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3016552814997321974 8.3016552814997321974 y final -7.4301244600950457908 7.4301244600950457908 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3016552814997321974 8.3016552814997321974 y final -7.4301244600950457908 7.4301244600950457908 z final -5.9557306441174597822 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3016552814997321974 8.3016552814997321974 y final -7.4301244600950457908 7.4301244600950457908 z final -5.9557306441174597822 5.9557306441174597822 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3016552814997321974 8.3016552814997321974 y final -7.4301244600950457908 7.4301244600950457908 z final -5.9557306441174597822 5.9557306441174597822 xy final -1.3820860308200037107e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3016552814997321974 8.3016552814997321974 y final -7.4301244600950457908 7.4301244600950457908 z final -5.9557306441174597822 5.9557306441174597822 xy final -1.3820860308200037107e-06 xz final -0.52009666790863207098 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3016552814997321974 8.3016552814997321974 y final -7.4301244600950457908 7.4301244600950457908 z final -5.9557306441174597822 5.9557306441174597822 xy final -1.3820860308200037107e-06 xz final -0.52009666790863207098 yz final -5.038695451876560354e-07 remap Changing box ... triclinic box = (-8.3016553 -7.4282599 -5.9542361) to (8.3016553 7.4282599 5.9542361) with tilt (-1.3817392e-06 -0.51996615 -5.037431e-07) triclinic box = (-8.3016553 -7.4301245 -5.9542361) to (8.3016553 7.4301245 5.9542361) with tilt (-1.3817392e-06 -0.51996615 -5.037431e-07) triclinic box = (-8.3016553 -7.4301245 -5.9557306) to (8.3016553 7.4301245 5.9557306) with tilt (-1.3817392e-06 -0.51996615 -5.037431e-07) triclinic box = (-8.3016553 -7.4301245 -5.9557306) to (8.3016553 7.4301245 5.9557306) with tilt (-1.382086e-06 -0.51996615 -5.037431e-07) triclinic box = (-8.3016553 -7.4301245 -5.9557306) to (8.3016553 7.4301245 5.9557306) with tilt (-1.382086e-06 -0.52009667 -5.037431e-07) triclinic box = (-8.3016553 -7.4301245 -5.9557306) to (8.3016553 7.4301245 5.9557306) with tilt (-1.382086e-06 -0.52009667 -5.0386955e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29235954 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019984507 estimated relative force accuracy = 6.018275e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.086879642 -3.8218791 8921.3851 10917.126 10388.813 0.059218751 -2413.0672 0.033001412 -88.134626 8804.7225 10774.366 10252.962 0.058444363 -2381.5122 0.032569861 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92160 ave 92160 max 92160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92160 Ave neighs/atom = 426.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9944.0165651672468812 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3037385074172984645 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3037385074172984645 8.3037385074172984645 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3037385074172984645 8.3037385074172984645 y final -7.4319889831716068329 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3037385074172984645 8.3037385074172984645 y final -7.4319889831716068329 7.4319889831716068329 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3037385074172984645 8.3037385074172984645 y final -7.4319889831716068329 7.4319889831716068329 z final -5.9572251812928973536 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3037385074172984645 8.3037385074172984645 y final -7.4319889831716068329 7.4319889831716068329 z final -5.9572251812928973536 5.9572251812928973536 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3037385074172984645 8.3037385074172984645 y final -7.4319889831716068329 7.4319889831716068329 z final -5.9572251812928973536 5.9572251812928973536 xy final -1.3824328529105483953e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3037385074172984645 8.3037385074172984645 y final -7.4319889831716068329 7.4319889831716068329 z final -5.9572251812928973536 5.9572251812928973536 xy final -1.3824328529105483953e-06 xz final -0.52022718150158286932 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3037385074172984645 8.3037385074172984645 y final -7.4319889831716068329 7.4319889831716068329 z final -5.9572251812928973536 5.9572251812928973536 xy final -1.3824328529105483953e-06 xz final -0.52022718150158286932 yz final -5.0399598672973583553e-07 remap Changing box ... triclinic box = (-8.3037385 -7.4301245 -5.9557306) to (8.3037385 7.4301245 5.9557306) with tilt (-1.382086e-06 -0.52009667 -5.0386955e-07) triclinic box = (-8.3037385 -7.431989 -5.9557306) to (8.3037385 7.431989 5.9557306) with tilt (-1.382086e-06 -0.52009667 -5.0386955e-07) triclinic box = (-8.3037385 -7.431989 -5.9572252) to (8.3037385 7.431989 5.9572252) with tilt (-1.382086e-06 -0.52009667 -5.0386955e-07) triclinic box = (-8.3037385 -7.431989 -5.9572252) to (8.3037385 7.431989 5.9572252) with tilt (-1.3824329e-06 -0.52009667 -5.0386955e-07) triclinic box = (-8.3037385 -7.431989 -5.9572252) to (8.3037385 7.431989 5.9572252) with tilt (-1.3824329e-06 -0.52022718 -5.0386955e-07) triclinic box = (-8.3037385 -7.431989 -5.9572252) to (8.3037385 7.431989 5.9572252) with tilt (-1.3824329e-06 -0.52022718 -5.0399599e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29234729 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019998062 estimated relative force accuracy = 6.022357e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.081093188 -3.8219406 8158.1699 10155.729 9626.5054 0.059521378 -2414.5564 0.033002907 -88.136046 8051.4877 10022.925 9500.6221 0.058743033 -2382.9819 0.032571337 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92088 ave 92088 max 92088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92088 Ave neighs/atom = 426.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9191.6783717816597346 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3058217333348629552 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3058217333348629552 8.3058217333348629552 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3058217333348629552 8.3058217333348629552 y final -7.433853506248167875 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3058217333348629552 8.3058217333348629552 y final -7.433853506248167875 7.433853506248167875 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3058217333348629552 8.3058217333348629552 y final -7.433853506248167875 7.433853506248167875 z final -5.9587197184683349249 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3058217333348629552 8.3058217333348629552 y final -7.433853506248167875 7.433853506248167875 z final -5.9587197184683349249 5.9587197184683349249 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3058217333348629552 8.3058217333348629552 y final -7.433853506248167875 7.433853506248167875 z final -5.9587197184683349249 5.9587197184683349249 xy final -1.3827796750010928682e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3058217333348629552 8.3058217333348629552 y final -7.433853506248167875 7.433853506248167875 z final -5.9587197184683349249 5.9587197184683349249 xy final -1.3827796750010928682e-06 xz final -0.52035769509453355663 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3058217333348629552 8.3058217333348629552 y final -7.433853506248167875 7.433853506248167875 z final -5.9587197184683349249 5.9587197184683349249 xy final -1.3827796750010928682e-06 xz final -0.52035769509453355663 yz final -5.0412242827181552978e-07 remap Changing box ... triclinic box = (-8.3058217 -7.431989 -5.9572252) to (8.3058217 7.431989 5.9572252) with tilt (-1.3824329e-06 -0.52022718 -5.0399599e-07) triclinic box = (-8.3058217 -7.4338535 -5.9572252) to (8.3058217 7.4338535 5.9572252) with tilt (-1.3824329e-06 -0.52022718 -5.0399599e-07) triclinic box = (-8.3058217 -7.4338535 -5.9587197) to (8.3058217 7.4338535 5.9587197) with tilt (-1.3824329e-06 -0.52022718 -5.0399599e-07) triclinic box = (-8.3058217 -7.4338535 -5.9587197) to (8.3058217 7.4338535 5.9587197) with tilt (-1.3827797e-06 -0.52022718 -5.0399599e-07) triclinic box = (-8.3058217 -7.4338535 -5.9587197) to (8.3058217 7.4338535 5.9587197) with tilt (-1.3827797e-06 -0.5203577 -5.0399599e-07) triclinic box = (-8.3058217 -7.4338535 -5.9587197) to (8.3058217 7.4338535 5.9587197) with tilt (-1.3827797e-06 -0.5203577 -5.0412243e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29233503 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020011625 estimated relative force accuracy = 6.0264415e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.075305895 -3.8219927 7396.7793 9396.1222 8865.6799 0.060174479 -2415.4913 0.034481832 -88.137246 7300.0536 9273.2517 8749.7458 0.059387593 -2383.9046 0.034030922 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92088 ave 92088 max 92088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92088 Ave neighs/atom = 426.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8441.0170104546541552 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3079049592524292223 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3079049592524292223 8.3079049592524292223 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3079049592524292223 8.3079049592524292223 y final -7.4357180293247280289 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3079049592524292223 8.3079049592524292223 y final -7.4357180293247280289 7.4357180293247280289 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3079049592524292223 8.3079049592524292223 y final -7.4357180293247280289 7.4357180293247280289 z final -5.9602142556437716081 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3079049592524292223 8.3079049592524292223 y final -7.4357180293247280289 7.4357180293247280289 z final -5.9602142556437716081 5.9602142556437716081 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3079049592524292223 8.3079049592524292223 y final -7.4357180293247280289 7.4357180293247280289 z final -5.9602142556437716081 5.9602142556437716081 xy final -1.383126497091637341e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3079049592524292223 8.3079049592524292223 y final -7.4357180293247280289 7.4357180293247280289 z final -5.9602142556437716081 5.9602142556437716081 xy final -1.383126497091637341e-06 xz final -0.52048820868748424395 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3079049592524292223 8.3079049592524292223 y final -7.4357180293247280289 7.4357180293247280289 z final -5.9602142556437716081 5.9602142556437716081 xy final -1.383126497091637341e-06 xz final -0.52048820868748424395 yz final -5.0424886981389522404e-07 remap Changing box ... triclinic box = (-8.307905 -7.4338535 -5.9587197) to (8.307905 7.4338535 5.9587197) with tilt (-1.3827797e-06 -0.5203577 -5.0412243e-07) triclinic box = (-8.307905 -7.435718 -5.9587197) to (8.307905 7.435718 5.9587197) with tilt (-1.3827797e-06 -0.5203577 -5.0412243e-07) triclinic box = (-8.307905 -7.435718 -5.9602143) to (8.307905 7.435718 5.9602143) with tilt (-1.3827797e-06 -0.5203577 -5.0412243e-07) triclinic box = (-8.307905 -7.435718 -5.9602143) to (8.307905 7.435718 5.9602143) with tilt (-1.3831265e-06 -0.5203577 -5.0412243e-07) triclinic box = (-8.307905 -7.435718 -5.9602143) to (8.307905 7.435718 5.9602143) with tilt (-1.3831265e-06 -0.52048821 -5.0412243e-07) triclinic box = (-8.307905 -7.435718 -5.9602143) to (8.307905 7.435718 5.9602143) with tilt (-1.3831265e-06 -0.52048821 -5.0424887e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29232278 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020025197 estimated relative force accuracy = 6.0305285e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.069518521 -3.8220415 6635.7642 8637.483 8105.4898 0.05972761 -2416.842 0.03320749 -88.138372 6548.9901 8524.5329 7999.4965 0.058946568 -2385.2376 0.032773245 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91656 ave 91656 max 91656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91656 Ave neighs/atom = 424.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7691.0064827084224817 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3099881851699954893 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3099881851699954893 8.3099881851699954893 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3099881851699954893 8.3099881851699954893 y final -7.437582552401289071 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3099881851699954893 8.3099881851699954893 y final -7.437582552401289071 7.437582552401289071 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3099881851699954893 8.3099881851699954893 y final -7.437582552401289071 7.437582552401289071 z final -5.9617087928192091795 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3099881851699954893 8.3099881851699954893 y final -7.437582552401289071 7.437582552401289071 z final -5.9617087928192091795 5.9617087928192091795 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3099881851699954893 8.3099881851699954893 y final -7.437582552401289071 7.437582552401289071 z final -5.9617087928192091795 5.9617087928192091795 xy final -1.3834733191821818139e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3099881851699954893 8.3099881851699954893 y final -7.437582552401289071 7.437582552401289071 z final -5.9617087928192091795 5.9617087928192091795 xy final -1.3834733191821818139e-06 xz final -0.52061872228043493127 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3099881851699954893 8.3099881851699954893 y final -7.437582552401289071 7.437582552401289071 z final -5.9617087928192091795 5.9617087928192091795 xy final -1.3834733191821818139e-06 xz final -0.52061872228043493127 yz final -5.0437531135597491829e-07 remap Changing box ... triclinic box = (-8.3099882 -7.435718 -5.9602143) to (8.3099882 7.435718 5.9602143) with tilt (-1.3831265e-06 -0.52048821 -5.0424887e-07) triclinic box = (-8.3099882 -7.4375826 -5.9602143) to (8.3099882 7.4375826 5.9602143) with tilt (-1.3831265e-06 -0.52048821 -5.0424887e-07) triclinic box = (-8.3099882 -7.4375826 -5.9617088) to (8.3099882 7.4375826 5.9617088) with tilt (-1.3831265e-06 -0.52048821 -5.0424887e-07) triclinic box = (-8.3099882 -7.4375826 -5.9617088) to (8.3099882 7.4375826 5.9617088) with tilt (-1.3834733e-06 -0.52048821 -5.0424887e-07) triclinic box = (-8.3099882 -7.4375826 -5.9617088) to (8.3099882 7.4375826 5.9617088) with tilt (-1.3834733e-06 -0.52061872 -5.0424887e-07) triclinic box = (-8.3099882 -7.4375826 -5.9617088) to (8.3099882 7.4375826 5.9617088) with tilt (-1.3834733e-06 -0.52061872 -5.0437531e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29231053 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020038776 estimated relative force accuracy = 6.0346179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.06373094 -3.8220891 5874.7461 7878.2899 7345.3615 0.06039445 -2418.3035 0.03386429 -88.139468 5797.9236 7775.2676 7249.3082 0.059604688 -2386.68 0.033421456 Loop time of 5.51e-07 on 1 procs for 0 steps with 216 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6940.8331503033195986 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120714110875617564 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120714110875617564 8.3120714110875617564 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120714110875617564 8.3120714110875617564 y final -7.4394470754778501131 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120714110875617564 8.3120714110875617564 y final -7.4394470754778501131 7.4394470754778501131 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120714110875617564 8.3120714110875617564 y final -7.4394470754778501131 7.4394470754778501131 z final -5.9632033299946467508 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120714110875617564 8.3120714110875617564 y final -7.4394470754778501131 7.4394470754778501131 z final -5.9632033299946467508 5.9632033299946467508 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120714110875617564 8.3120714110875617564 y final -7.4394470754778501131 7.4394470754778501131 z final -5.9632033299946467508 5.9632033299946467508 xy final -1.3838201412727264986e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120714110875617564 8.3120714110875617564 y final -7.4394470754778501131 7.4394470754778501131 z final -5.9632033299946467508 5.9632033299946467508 xy final -1.3838201412727264986e-06 xz final -0.52074923587338572961 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120714110875617564 8.3120714110875617564 y final -7.4394470754778501131 7.4394470754778501131 z final -5.9632033299946467508 5.9632033299946467508 xy final -1.3838201412727264986e-06 xz final -0.52074923587338572961 yz final -5.0450175289805461255e-07 remap Changing box ... triclinic box = (-8.3120714 -7.4375826 -5.9617088) to (8.3120714 7.4375826 5.9617088) with tilt (-1.3834733e-06 -0.52061872 -5.0437531e-07) triclinic box = (-8.3120714 -7.4394471 -5.9617088) to (8.3120714 7.4394471 5.9617088) with tilt (-1.3834733e-06 -0.52061872 -5.0437531e-07) triclinic box = (-8.3120714 -7.4394471 -5.9632033) to (8.3120714 7.4394471 5.9632033) with tilt (-1.3834733e-06 -0.52061872 -5.0437531e-07) triclinic box = (-8.3120714 -7.4394471 -5.9632033) to (8.3120714 7.4394471 5.9632033) with tilt (-1.3838201e-06 -0.52061872 -5.0437531e-07) triclinic box = (-8.3120714 -7.4394471 -5.9632033) to (8.3120714 7.4394471 5.9632033) with tilt (-1.3838201e-06 -0.52074924 -5.0437531e-07) triclinic box = (-8.3120714 -7.4394471 -5.9632033) to (8.3120714 7.4394471 5.9632033) with tilt (-1.3838201e-06 -0.52074924 -5.0450175e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29229829 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020052364 estimated relative force accuracy = 6.0387097e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.057942714 -3.8221316 5114.5098 7119.7583 6586.0492 0.059613784 -2419.8183 0.034243395 -88.140448 5047.6287 7026.6551 6499.9252 0.05883423 -2388.175 0.033795604 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6191.4029858825351766 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141546370051262471 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141546370051262471 8.3141546370051262471 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141546370051262471 8.3141546370051262471 y final -7.4413115985544111552 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141546370051262471 8.3141546370051262471 y final -7.4413115985544111552 7.4413115985544111552 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141546370051262471 8.3141546370051262471 y final -7.4413115985544111552 7.4413115985544111552 z final -5.964697867170083434 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141546370051262471 8.3141546370051262471 y final -7.4413115985544111552 7.4413115985544111552 z final -5.964697867170083434 5.964697867170083434 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141546370051262471 8.3141546370051262471 y final -7.4413115985544111552 7.4413115985544111552 z final -5.964697867170083434 5.964697867170083434 xy final -1.3841669633632709714e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141546370051262471 8.3141546370051262471 y final -7.4413115985544111552 7.4413115985544111552 z final -5.964697867170083434 5.964697867170083434 xy final -1.3841669633632709714e-06 xz final -0.52087974946633641693 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141546370051262471 8.3141546370051262471 y final -7.4413115985544111552 7.4413115985544111552 z final -5.964697867170083434 5.964697867170083434 xy final -1.3841669633632709714e-06 xz final -0.52087974946633641693 yz final -5.0462819444013441268e-07 remap Changing box ... triclinic box = (-8.3141546 -7.4394471 -5.9632033) to (8.3141546 7.4394471 5.9632033) with tilt (-1.3838201e-06 -0.52074924 -5.0450175e-07) triclinic box = (-8.3141546 -7.4413116 -5.9632033) to (8.3141546 7.4413116 5.9632033) with tilt (-1.3838201e-06 -0.52074924 -5.0450175e-07) triclinic box = (-8.3141546 -7.4413116 -5.9646979) to (8.3141546 7.4413116 5.9646979) with tilt (-1.3838201e-06 -0.52074924 -5.0450175e-07) triclinic box = (-8.3141546 -7.4413116 -5.9646979) to (8.3141546 7.4413116 5.9646979) with tilt (-1.384167e-06 -0.52074924 -5.0450175e-07) triclinic box = (-8.3141546 -7.4413116 -5.9646979) to (8.3141546 7.4413116 5.9646979) with tilt (-1.384167e-06 -0.52087975 -5.0450175e-07) triclinic box = (-8.3141546 -7.4413116 -5.9646979) to (8.3141546 7.4413116 5.9646979) with tilt (-1.384167e-06 -0.52087975 -5.0462819e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29228604 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020065959 estimated relative force accuracy = 6.042804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.052154418 -3.8221683 4355.2119 6362.1227 5827.7771 0.060403755 -2421.5035 0.033472261 -88.141296 4298.26 6278.9269 5751.5689 0.059613871 -2389.8382 0.033034554 Loop time of 4.7e-07 on 1 procs for 0 steps with 216 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5442.9185928181468626 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3162378629226925142 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3162378629226925142 8.3162378629226925142 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3162378629226925142 8.3162378629226925142 y final -7.4431761216309721974 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3162378629226925142 8.3162378629226925142 y final -7.4431761216309721974 7.4431761216309721974 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3162378629226925142 8.3162378629226925142 y final -7.4431761216309721974 7.4431761216309721974 z final -5.9661924043455210054 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3162378629226925142 8.3162378629226925142 y final -7.4431761216309721974 7.4431761216309721974 z final -5.9661924043455210054 5.9661924043455210054 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3162378629226925142 8.3162378629226925142 y final -7.4431761216309721974 7.4431761216309721974 z final -5.9661924043455210054 5.9661924043455210054 xy final -1.3845137854538154443e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3162378629226925142 8.3162378629226925142 y final -7.4431761216309721974 7.4431761216309721974 z final -5.9661924043455210054 5.9661924043455210054 xy final -1.3845137854538154443e-06 xz final -0.52101026305928710425 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3162378629226925142 8.3162378629226925142 y final -7.4431761216309721974 7.4431761216309721974 z final -5.9661924043455210054 5.9661924043455210054 xy final -1.3845137854538154443e-06 xz final -0.52101026305928710425 yz final -5.0475463598221410693e-07 remap Changing box ... triclinic box = (-8.3162379 -7.4413116 -5.9646979) to (8.3162379 7.4413116 5.9646979) with tilt (-1.384167e-06 -0.52087975 -5.0462819e-07) triclinic box = (-8.3162379 -7.4431761 -5.9646979) to (8.3162379 7.4431761 5.9646979) with tilt (-1.384167e-06 -0.52087975 -5.0462819e-07) triclinic box = (-8.3162379 -7.4431761 -5.9661924) to (8.3162379 7.4431761 5.9661924) with tilt (-1.384167e-06 -0.52087975 -5.0462819e-07) triclinic box = (-8.3162379 -7.4431761 -5.9661924) to (8.3162379 7.4431761 5.9661924) with tilt (-1.3845138e-06 -0.52087975 -5.0462819e-07) triclinic box = (-8.3162379 -7.4431761 -5.9661924) to (8.3162379 7.4431761 5.9661924) with tilt (-1.3845138e-06 -0.52101026 -5.0462819e-07) triclinic box = (-8.3162379 -7.4431761 -5.9661924) to (8.3162379 7.4431761 5.9661924) with tilt (-1.3845138e-06 -0.52101026 -5.0475464e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29227379 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020079563 estimated relative force accuracy = 6.0469008e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.046365416 -3.8221959 3597.8414 5605.461 5071.224 0.060012539 -2422.8512 0.034347918 -88.141931 3550.7934 5532.1598 5004.9089 0.059227771 -2391.1682 0.03389876 Loop time of 3.4e-07 on 1 procs for 0 steps with 216 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4695.9540729674909016 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3183210888402587813 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3183210888402587813 8.3183210888402587813 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3183210888402587813 8.3183210888402587813 y final -7.4450406447075323513 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3183210888402587813 8.3183210888402587813 y final -7.4450406447075323513 7.4450406447075323513 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3183210888402587813 8.3183210888402587813 y final -7.4450406447075323513 7.4450406447075323513 z final -5.9676869415209576886 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3183210888402587813 8.3183210888402587813 y final -7.4450406447075323513 7.4450406447075323513 z final -5.9676869415209576886 5.9676869415209576886 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3183210888402587813 8.3183210888402587813 y final -7.4450406447075323513 7.4450406447075323513 z final -5.9676869415209576886 5.9676869415209576886 xy final -1.3848606075443599172e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3183210888402587813 8.3183210888402587813 y final -7.4450406447075323513 7.4450406447075323513 z final -5.9676869415209576886 5.9676869415209576886 xy final -1.3848606075443599172e-06 xz final -0.52114077665223790259 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3183210888402587813 8.3183210888402587813 y final -7.4450406447075323513 7.4450406447075323513 z final -5.9676869415209576886 5.9676869415209576886 xy final -1.3848606075443599172e-06 xz final -0.52114077665223790259 yz final -5.0488107752429380119e-07 remap Changing box ... triclinic box = (-8.3183211 -7.4431761 -5.9661924) to (8.3183211 7.4431761 5.9661924) with tilt (-1.3845138e-06 -0.52101026 -5.0475464e-07) triclinic box = (-8.3183211 -7.4450406 -5.9661924) to (8.3183211 7.4450406 5.9661924) with tilt (-1.3845138e-06 -0.52101026 -5.0475464e-07) triclinic box = (-8.3183211 -7.4450406 -5.9676869) to (8.3183211 7.4450406 5.9676869) with tilt (-1.3845138e-06 -0.52101026 -5.0475464e-07) triclinic box = (-8.3183211 -7.4450406 -5.9676869) to (8.3183211 7.4450406 5.9676869) with tilt (-1.3848606e-06 -0.52101026 -5.0475464e-07) triclinic box = (-8.3183211 -7.4450406 -5.9676869) to (8.3183211 7.4450406 5.9676869) with tilt (-1.3848606e-06 -0.52114078 -5.0475464e-07) triclinic box = (-8.3183211 -7.4450406 -5.9676869) to (8.3183211 7.4450406 5.9676869) with tilt (-1.3848606e-06 -0.52114078 -5.0488108e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29226154 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020093175 estimated relative force accuracy = 6.051e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.040576491 -3.822223 2839.9136 4849.3398 4314.2106 0.059835864 -2424.3488 0.033386998 -88.142557 2802.7768 4785.9263 4257.7948 0.059053406 -2392.6462 0.032950405 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3948.8326144006996401 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3204043147578250483 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3204043147578250483 8.3204043147578250483 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3204043147578250483 8.3204043147578250483 y final -7.4469051677840942816 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3204043147578250483 8.3204043147578250483 y final -7.4469051677840942816 7.4469051677840942816 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3204043147578250483 8.3204043147578250483 y final -7.4469051677840942816 7.4469051677840942816 z final -5.9691814786963961481 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3204043147578250483 8.3204043147578250483 y final -7.4469051677840942816 7.4469051677840942816 z final -5.9691814786963961481 5.9691814786963961481 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3204043147578250483 8.3204043147578250483 y final -7.4469051677840942816 7.4469051677840942816 z final -5.9691814786963961481 5.9691814786963961481 xy final -1.3852074296349046018e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3204043147578250483 8.3204043147578250483 y final -7.4469051677840942816 7.4469051677840942816 z final -5.9691814786963961481 5.9691814786963961481 xy final -1.3852074296349046018e-06 xz final -0.52127129024518858991 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3204043147578250483 8.3204043147578250483 y final -7.4469051677840942816 7.4469051677840942816 z final -5.9691814786963961481 5.9691814786963961481 xy final -1.3852074296349046018e-06 xz final -0.52127129024518858991 yz final -5.0500751906637349544e-07 remap Changing box ... triclinic box = (-8.3204043 -7.4450406 -5.9676869) to (8.3204043 7.4450406 5.9676869) with tilt (-1.3848606e-06 -0.52114078 -5.0488108e-07) triclinic box = (-8.3204043 -7.4469052 -5.9676869) to (8.3204043 7.4469052 5.9676869) with tilt (-1.3848606e-06 -0.52114078 -5.0488108e-07) triclinic box = (-8.3204043 -7.4469052 -5.9691815) to (8.3204043 7.4469052 5.9691815) with tilt (-1.3848606e-06 -0.52114078 -5.0488108e-07) triclinic box = (-8.3204043 -7.4469052 -5.9691815) to (8.3204043 7.4469052 5.9691815) with tilt (-1.3852074e-06 -0.52114078 -5.0488108e-07) triclinic box = (-8.3204043 -7.4469052 -5.9691815) to (8.3204043 7.4469052 5.9691815) with tilt (-1.3852074e-06 -0.52127129 -5.0488108e-07) triclinic box = (-8.3204043 -7.4469052 -5.9691815) to (8.3204043 7.4469052 5.9691815) with tilt (-1.3852074e-06 -0.52127129 -5.0500752e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2922493 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020106795 estimated relative force accuracy = 6.0551017e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.034787045 -3.8222469 2082.5619 4093.7595 3557.789 0.058428183 -2425.8743 0.03338906 -88.143109 2055.3288 4040.2265 3511.2647 0.057664133 -2394.1518 0.03295244 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3202.2733287365444994 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322487540675389539 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322487540675389539 8.322487540675389539 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322487540675389539 8.322487540675389539 y final -7.4487696908606544355 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322487540675389539 8.322487540675389539 y final -7.4487696908606544355 7.4487696908606544355 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322487540675389539 8.322487540675389539 y final -7.4487696908606544355 7.4487696908606544355 z final -5.9706760158718328313 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322487540675389539 8.322487540675389539 y final -7.4487696908606544355 7.4487696908606544355 z final -5.9706760158718328313 5.9706760158718328313 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322487540675389539 8.322487540675389539 y final -7.4487696908606544355 7.4487696908606544355 z final -5.9706760158718328313 5.9706760158718328313 xy final -1.3855542517254492864e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322487540675389539 8.322487540675389539 y final -7.4487696908606544355 7.4487696908606544355 z final -5.9706760158718328313 5.9706760158718328313 xy final -1.3855542517254492864e-06 xz final -0.52140180383813938825 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322487540675389539 8.322487540675389539 y final -7.4487696908606544355 7.4487696908606544355 z final -5.9706760158718328313 5.9706760158718328313 xy final -1.3855542517254492864e-06 xz final -0.52140180383813938825 yz final -5.0513396060845318969e-07 remap Changing box ... triclinic box = (-8.3224875 -7.4469052 -5.9691815) to (8.3224875 7.4469052 5.9691815) with tilt (-1.3852074e-06 -0.52127129 -5.0500752e-07) triclinic box = (-8.3224875 -7.4487697 -5.9691815) to (8.3224875 7.4487697 5.9691815) with tilt (-1.3852074e-06 -0.52127129 -5.0500752e-07) triclinic box = (-8.3224875 -7.4487697 -5.970676) to (8.3224875 7.4487697 5.970676) with tilt (-1.3852074e-06 -0.52127129 -5.0500752e-07) triclinic box = (-8.3224875 -7.4487697 -5.970676) to (8.3224875 7.4487697 5.970676) with tilt (-1.3855543e-06 -0.52127129 -5.0500752e-07) triclinic box = (-8.3224875 -7.4487697 -5.970676) to (8.3224875 7.4487697 5.970676) with tilt (-1.3855543e-06 -0.5214018 -5.0500752e-07) triclinic box = (-8.3224875 -7.4487697 -5.970676) to (8.3224875 7.4487697 5.970676) with tilt (-1.3855543e-06 -0.5214018 -5.0513396e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29223705 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020120424 estimated relative force accuracy = 6.0592059e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.028998588 -3.8222594 1327.4205 3341.6293 2803.0821 0.060734745 -2426.5878 0.033518508 -88.143396 1310.0622 3297.9317 2766.4269 0.059940533 -2394.8559 0.033080196 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2458.1402910434840123 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245707665929558061 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245707665929558061 8.3245707665929558061 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245707665929558061 8.3245707665929558061 y final -7.4506342139372154776 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245707665929558061 8.3245707665929558061 y final -7.4506342139372154776 7.4506342139372154776 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245707665929558061 8.3245707665929558061 y final -7.4506342139372154776 7.4506342139372154776 z final -5.9721705530472695145 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245707665929558061 8.3245707665929558061 y final -7.4506342139372154776 7.4506342139372154776 z final -5.9721705530472695145 5.9721705530472695145 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245707665929558061 8.3245707665929558061 y final -7.4506342139372154776 7.4506342139372154776 z final -5.9721705530472695145 5.9721705530472695145 xy final -1.3859010738159937593e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245707665929558061 8.3245707665929558061 y final -7.4506342139372154776 7.4506342139372154776 z final -5.9721705530472695145 5.9721705530472695145 xy final -1.3859010738159937593e-06 xz final -0.52153231743109007557 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3245707665929558061 8.3245707665929558061 y final -7.4506342139372154776 7.4506342139372154776 z final -5.9721705530472695145 5.9721705530472695145 xy final -1.3859010738159937593e-06 xz final -0.52153231743109007557 yz final -5.0526040215053288395e-07 remap Changing box ... triclinic box = (-8.3245708 -7.4487697 -5.970676) to (8.3245708 7.4487697 5.970676) with tilt (-1.3855543e-06 -0.5214018 -5.0513396e-07) triclinic box = (-8.3245708 -7.4506342 -5.970676) to (8.3245708 7.4506342 5.970676) with tilt (-1.3855543e-06 -0.5214018 -5.0513396e-07) triclinic box = (-8.3245708 -7.4506342 -5.9721706) to (8.3245708 7.4506342 5.9721706) with tilt (-1.3855543e-06 -0.5214018 -5.0513396e-07) triclinic box = (-8.3245708 -7.4506342 -5.9721706) to (8.3245708 7.4506342 5.9721706) with tilt (-1.3859011e-06 -0.5214018 -5.0513396e-07) triclinic box = (-8.3245708 -7.4506342 -5.9721706) to (8.3245708 7.4506342 5.9721706) with tilt (-1.3859011e-06 -0.52153232 -5.0513396e-07) triclinic box = (-8.3245708 -7.4506342 -5.9721706) to (8.3245708 7.4506342 5.9721706) with tilt (-1.3859011e-06 -0.52153232 -5.052604e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2922248 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002013406 estimated relative force accuracy = 6.0633125e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.023208247 -3.8222725 571.59161 2587.6918 2048.1782 0.05986525 -2428.1138 0.033251059 -88.143698 564.11706 2553.8532 2021.3948 0.059082408 -2396.362 0.032816243 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1713.1216894240153579 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266539925105220732 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266539925105220732 8.3266539925105220732 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266539925105220732 8.3266539925105220732 y final -7.4524987370137756315 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266539925105220732 8.3266539925105220732 y final -7.4524987370137756315 7.4524987370137756315 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266539925105220732 8.3266539925105220732 y final -7.4524987370137756315 7.4524987370137756315 z final -5.9736650902227070858 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266539925105220732 8.3266539925105220732 y final -7.4524987370137756315 7.4524987370137756315 z final -5.9736650902227070858 5.9736650902227070858 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266539925105220732 8.3266539925105220732 y final -7.4524987370137756315 7.4524987370137756315 z final -5.9736650902227070858 5.9736650902227070858 xy final -1.3862478959065382322e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266539925105220732 8.3266539925105220732 y final -7.4524987370137756315 7.4524987370137756315 z final -5.9736650902227070858 5.9736650902227070858 xy final -1.3862478959065382322e-06 xz final -0.52166283102404076288 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3266539925105220732 8.3266539925105220732 y final -7.4524987370137756315 7.4524987370137756315 z final -5.9736650902227070858 5.9736650902227070858 xy final -1.3862478959065382322e-06 xz final -0.52166283102404076288 yz final -5.053868436926125782e-07 remap Changing box ... triclinic box = (-8.326654 -7.4506342 -5.9721706) to (8.326654 7.4506342 5.9721706) with tilt (-1.3859011e-06 -0.52153232 -5.052604e-07) triclinic box = (-8.326654 -7.4524987 -5.9721706) to (8.326654 7.4524987 5.9721706) with tilt (-1.3859011e-06 -0.52153232 -5.052604e-07) triclinic box = (-8.326654 -7.4524987 -5.9736651) to (8.326654 7.4524987 5.9736651) with tilt (-1.3859011e-06 -0.52153232 -5.052604e-07) triclinic box = (-8.326654 -7.4524987 -5.9736651) to (8.326654 7.4524987 5.9736651) with tilt (-1.3862479e-06 -0.52153232 -5.052604e-07) triclinic box = (-8.326654 -7.4524987 -5.9736651) to (8.326654 7.4524987 5.9736651) with tilt (-1.3862479e-06 -0.52166283 -5.052604e-07) triclinic box = (-8.326654 -7.4524987 -5.9736651) to (8.326654 7.4524987 5.9736651) with tilt (-1.3862479e-06 -0.52166283 -5.0538684e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29221256 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020147705 estimated relative force accuracy = 6.0674215e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.017416948 -3.8222803 -183.29402 1834.5557 1294.2659 0.05887609 -2429.7107 0.033222354 -88.143879 -180.89714 1810.5658 1277.3411 0.058106183 -2397.938 0.032787914 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 969.00325446850138178 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 8.3287372184280883403 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 8.3287372184280883403 y final -7.4543632600903375618 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 8.3287372184280883403 y final -7.4543632600903375618 7.4543632600903375618 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 8.3287372184280883403 y final -7.4543632600903375618 7.4543632600903375618 z final -5.9751596273981446572 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 8.3287372184280883403 y final -7.4543632600903375618 7.4543632600903375618 z final -5.9751596273981446572 5.9751596273981446572 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 8.3287372184280883403 y final -7.4543632600903375618 7.4543632600903375618 z final -5.9751596273981446572 5.9751596273981446572 xy final -1.3865947179970829168e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 8.3287372184280883403 y final -7.4543632600903375618 7.4543632600903375618 z final -5.9751596273981446572 5.9751596273981446572 xy final -1.3865947179970829168e-06 xz final -0.52179334461699156122 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 8.3287372184280883403 y final -7.4543632600903375618 7.4543632600903375618 z final -5.9751596273981446572 5.9751596273981446572 xy final -1.3865947179970829168e-06 xz final -0.52179334461699156122 yz final -5.0551328523469237834e-07 remap Changing box ... triclinic box = (-8.3287372 -7.4524987 -5.9736651) to (8.3287372 7.4524987 5.9736651) with tilt (-1.3862479e-06 -0.52166283 -5.0538684e-07) triclinic box = (-8.3287372 -7.4543633 -5.9736651) to (8.3287372 7.4543633 5.9736651) with tilt (-1.3862479e-06 -0.52166283 -5.0538684e-07) triclinic box = (-8.3287372 -7.4543633 -5.9751596) to (8.3287372 7.4543633 5.9751596) with tilt (-1.3862479e-06 -0.52166283 -5.0538684e-07) triclinic box = (-8.3287372 -7.4543633 -5.9751596) to (8.3287372 7.4543633 5.9751596) with tilt (-1.3865947e-06 -0.52166283 -5.0538684e-07) triclinic box = (-8.3287372 -7.4543633 -5.9751596) to (8.3287372 7.4543633 5.9751596) with tilt (-1.3865947e-06 -0.52179334 -5.0538684e-07) triclinic box = (-8.3287372 -7.4543633 -5.9751596) to (8.3287372 7.4543633 5.9751596) with tilt (-1.3865947e-06 -0.52179334 -5.0551329e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220032 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020161358 estimated relative force accuracy = 6.071533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.011626758 -3.822283 -937.33157 1082.0271 541.1127 0.058537796 -2431.1627 0.033749955 -88.143942 -925.07433 1067.8777 534.03671 0.057772313 -2399.3711 0.033308616 Loop time of 5.11e-07 on 1 procs for 0 steps with 216 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 225.61335013548250572 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.330820444345652831 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.330820444345652831 8.330820444345652831 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.330820444345652831 8.330820444345652831 y final -7.4562277831668977157 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.330820444345652831 8.330820444345652831 y final -7.4562277831668977157 7.4562277831668977157 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.330820444345652831 8.330820444345652831 y final -7.4562277831668977157 7.4562277831668977157 z final -5.9766541645735822286 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.330820444345652831 8.330820444345652831 y final -7.4562277831668977157 7.4562277831668977157 z final -5.9766541645735822286 5.9766541645735822286 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.330820444345652831 8.330820444345652831 y final -7.4562277831668977157 7.4562277831668977157 z final -5.9766541645735822286 5.9766541645735822286 xy final -1.3869415400876273897e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.330820444345652831 8.330820444345652831 y final -7.4562277831668977157 7.4562277831668977157 z final -5.9766541645735822286 5.9766541645735822286 xy final -1.3869415400876273897e-06 xz final -0.52192385820994224854 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.330820444345652831 8.330820444345652831 y final -7.4562277831668977157 7.4562277831668977157 z final -5.9766541645735822286 5.9766541645735822286 xy final -1.3869415400876273897e-06 xz final -0.52192385820994224854 yz final -5.0563972677677207259e-07 remap Changing box ... triclinic box = (-8.3308204 -7.4543633 -5.9751596) to (8.3308204 7.4543633 5.9751596) with tilt (-1.3865947e-06 -0.52179334 -5.0551329e-07) triclinic box = (-8.3308204 -7.4562278 -5.9751596) to (8.3308204 7.4562278 5.9751596) with tilt (-1.3865947e-06 -0.52179334 -5.0551329e-07) triclinic box = (-8.3308204 -7.4562278 -5.9766542) to (8.3308204 7.4562278 5.9766542) with tilt (-1.3865947e-06 -0.52179334 -5.0551329e-07) triclinic box = (-8.3308204 -7.4562278 -5.9766542) to (8.3308204 7.4562278 5.9766542) with tilt (-1.3869415e-06 -0.52179334 -5.0551329e-07) triclinic box = (-8.3308204 -7.4562278 -5.9766542) to (8.3308204 7.4562278 5.9766542) with tilt (-1.3869415e-06 -0.52192386 -5.0551329e-07) triclinic box = (-8.3308204 -7.4562278 -5.9766542) to (8.3308204 7.4562278 5.9766542) with tilt (-1.3869415e-06 -0.52192386 -5.0563973e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29218807 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020175019 estimated relative force accuracy = 6.075647e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.005835944 -3.8222806 -1690.5846 330.31319 -211.29834 0.059180683 -2432.5508 0.032793656 -88.143885 -1668.4772 325.99377 -208.53525 0.058406793 -2400.7409 0.032364822 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.332903670263219098 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.332903670263219098 8.332903670263219098 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.332903670263219098 8.332903670263219098 y final -7.4580923062434587578 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.332903670263219098 8.332903670263219098 y final -7.4580923062434587578 7.4580923062434587578 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.332903670263219098 8.332903670263219098 y final -7.4580923062434587578 7.4580923062434587578 z final -5.9781487017490189118 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.332903670263219098 8.332903670263219098 y final -7.4580923062434587578 7.4580923062434587578 z final -5.9781487017490189118 5.9781487017490189118 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.332903670263219098 8.332903670263219098 y final -7.4580923062434587578 7.4580923062434587578 z final -5.9781487017490189118 5.9781487017490189118 xy final -1.3872883621781718626e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.332903670263219098 8.332903670263219098 y final -7.4580923062434587578 7.4580923062434587578 z final -5.9781487017490189118 5.9781487017490189118 xy final -1.3872883621781718626e-06 xz final -0.52205437180289293586 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.332903670263219098 8.332903670263219098 y final -7.4580923062434587578 7.4580923062434587578 z final -5.9781487017490189118 5.9781487017490189118 xy final -1.3872883621781718626e-06 xz final -0.52205437180289293586 yz final -5.0576616831885176684e-07 remap Changing box ... triclinic box = (-8.3329037 -7.4562278 -5.9766542) to (8.3329037 7.4562278 5.9766542) with tilt (-1.3869415e-06 -0.52192386 -5.0563973e-07) triclinic box = (-8.3329037 -7.4580923 -5.9766542) to (8.3329037 7.4580923 5.9766542) with tilt (-1.3869415e-06 -0.52192386 -5.0563973e-07) triclinic box = (-8.3329037 -7.4580923 -5.9781487) to (8.3329037 7.4580923 5.9781487) with tilt (-1.3869415e-06 -0.52192386 -5.0563973e-07) triclinic box = (-8.3329037 -7.4580923 -5.9781487) to (8.3329037 7.4580923 5.9781487) with tilt (-1.3872884e-06 -0.52192386 -5.0563973e-07) triclinic box = (-8.3329037 -7.4580923 -5.9781487) to (8.3329037 7.4580923 5.9781487) with tilt (-1.3872884e-06 -0.52205437 -5.0563973e-07) triclinic box = (-8.3329037 -7.4580923 -5.9781487) to (8.3329037 7.4580923 5.9781487) with tilt (-1.3872884e-06 -0.52205437 -5.0576617e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29217583 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020188688 estimated relative force accuracy = 6.0797634e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.000811502 -3.8222724 -2442.8491 -420.16544 -962.16106 0.059583651 -2434.844 0.034233397 -88.143695 -2410.9046 -414.67105 -949.57914 0.058804491 -2403.0042 0.033785736 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349868961807853651 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349868961807853651 8.3349868961807853651 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349868961807853651 8.3349868961807853651 y final -7.4599568293200206881 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349868961807853651 8.3349868961807853651 y final -7.4599568293200206881 7.4599568293200206881 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349868961807853651 8.3349868961807853651 y final -7.4599568293200206881 7.4599568293200206881 z final -5.9796432389244564831 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349868961807853651 8.3349868961807853651 y final -7.4599568293200206881 7.4599568293200206881 z final -5.9796432389244564831 5.9796432389244564831 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349868961807853651 8.3349868961807853651 y final -7.4599568293200206881 7.4599568293200206881 z final -5.9796432389244564831 5.9796432389244564831 xy final -1.3876351842687165472e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349868961807853651 8.3349868961807853651 y final -7.4599568293200206881 7.4599568293200206881 z final -5.9796432389244564831 5.9796432389244564831 xy final -1.3876351842687165472e-06 xz final -0.5221848853958437342 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349868961807853651 8.3349868961807853651 y final -7.4599568293200206881 7.4599568293200206881 z final -5.9796432389244564831 5.9796432389244564831 xy final -1.3876351842687165472e-06 xz final -0.5221848853958437342 yz final -5.0589260986093156698e-07 remap Changing box ... triclinic box = (-8.3349869 -7.4580923 -5.9781487) to (8.3349869 7.4580923 5.9781487) with tilt (-1.3872884e-06 -0.52205437 -5.0576617e-07) triclinic box = (-8.3349869 -7.4599568 -5.9781487) to (8.3349869 7.4599568 5.9781487) with tilt (-1.3872884e-06 -0.52205437 -5.0576617e-07) triclinic box = (-8.3349869 -7.4599568 -5.9796432) to (8.3349869 7.4599568 5.9796432) with tilt (-1.3872884e-06 -0.52205437 -5.0576617e-07) triclinic box = (-8.3349869 -7.4599568 -5.9796432) to (8.3349869 7.4599568 5.9796432) with tilt (-1.3876352e-06 -0.52205437 -5.0576617e-07) triclinic box = (-8.3349869 -7.4599568 -5.9796432) to (8.3349869 7.4599568 5.9796432) with tilt (-1.3876352e-06 -0.52218489 -5.0576617e-07) triclinic box = (-8.3349869 -7.4599568 -5.9796432) to (8.3349869 7.4599568 5.9796432) with tilt (-1.3876352e-06 -0.52218489 -5.0589261e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216359 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020202365 estimated relative force accuracy = 6.0838823e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.0057438158 -3.8222561 -3193.6267 -1169.0452 -1712.3528 0.058955226 -2435.8079 0.033494704 -88.14332 -3151.8645 -1153.7579 -1689.9608 0.058184285 -2403.9555 0.033056703 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370701220983498558 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370701220983498558 8.3370701220983498558 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370701220983498558 8.3370701220983498558 y final -7.4618213523965799538 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370701220983498558 8.3370701220983498558 y final -7.4618213523965799538 7.4618213523965799538 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370701220983498558 8.3370701220983498558 y final -7.4618213523965799538 7.4618213523965799538 z final -5.9811377760998931663 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370701220983498558 8.3370701220983498558 y final -7.4618213523965799538 7.4618213523965799538 z final -5.9811377760998931663 5.9811377760998931663 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370701220983498558 8.3370701220983498558 y final -7.4618213523965799538 7.4618213523965799538 z final -5.9811377760998931663 5.9811377760998931663 xy final -1.3879820063592608083e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370701220983498558 8.3370701220983498558 y final -7.4618213523965799538 7.4618213523965799538 z final -5.9811377760998931663 5.9811377760998931663 xy final -1.3879820063592608083e-06 xz final -0.5223153989887943105 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370701220983498558 8.3370701220983498558 y final -7.4618213523965799538 7.4618213523965799538 z final -5.9811377760998931663 5.9811377760998931663 xy final -1.3879820063592608083e-06 xz final -0.5223153989887943105 yz final -5.0601905140301115535e-07 remap Changing box ... triclinic box = (-8.3370701 -7.4599568 -5.9796432) to (8.3370701 7.4599568 5.9796432) with tilt (-1.3876352e-06 -0.52218489 -5.0589261e-07) triclinic box = (-8.3370701 -7.4618214 -5.9796432) to (8.3370701 7.4618214 5.9796432) with tilt (-1.3876352e-06 -0.52218489 -5.0589261e-07) triclinic box = (-8.3370701 -7.4618214 -5.9811378) to (8.3370701 7.4618214 5.9811378) with tilt (-1.3876352e-06 -0.52218489 -5.0589261e-07) triclinic box = (-8.3370701 -7.4618214 -5.9811378) to (8.3370701 7.4618214 5.9811378) with tilt (-1.387982e-06 -0.52218489 -5.0589261e-07) triclinic box = (-8.3370701 -7.4618214 -5.9811378) to (8.3370701 7.4618214 5.9811378) with tilt (-1.387982e-06 -0.5223154 -5.0589261e-07) triclinic box = (-8.3370701 -7.4618214 -5.9811378) to (8.3370701 7.4618214 5.9811378) with tilt (-1.387982e-06 -0.5223154 -5.0601905e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29215135 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020216051 estimated relative force accuracy = 6.0880036e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.01153652 -3.822241 -3945.1003 -1918.7077 -2462.9125 0.060048709 -2437.3117 0.03462057 -88.142973 -3893.5112 -1893.6173 -2430.7056 0.059263468 -2405.4396 0.034167846 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391533480159161229 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391533480159161229 8.3391533480159161229 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391533480159161229 8.3391533480159161229 y final -7.4636858754731418841 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391533480159161229 8.3391533480159161229 y final -7.4636858754731418841 7.4636858754731418841 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391533480159161229 8.3391533480159161229 y final -7.4636858754731418841 7.4636858754731418841 z final -5.9826323132753307377 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391533480159161229 8.3391533480159161229 y final -7.4636858754731418841 7.4636858754731418841 z final -5.9826323132753307377 5.9826323132753307377 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391533480159161229 8.3391533480159161229 y final -7.4636858754731418841 7.4636858754731418841 z final -5.9826323132753307377 5.9826323132753307377 xy final -1.3883288284498054929e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391533480159161229 8.3391533480159161229 y final -7.4636858754731418841 7.4636858754731418841 z final -5.9826323132753307377 5.9826323132753307377 xy final -1.3883288284498054929e-06 xz final -0.52244591258174510884 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3391533480159161229 8.3391533480159161229 y final -7.4636858754731418841 7.4636858754731418841 z final -5.9826323132753307377 5.9826323132753307377 xy final -1.3883288284498054929e-06 xz final -0.52244591258174510884 yz final -5.0614549294509095549e-07 remap Changing box ... triclinic box = (-8.3391533 -7.4618214 -5.9811378) to (8.3391533 7.4618214 5.9811378) with tilt (-1.387982e-06 -0.5223154 -5.0601905e-07) triclinic box = (-8.3391533 -7.4636859 -5.9811378) to (8.3391533 7.4636859 5.9811378) with tilt (-1.387982e-06 -0.5223154 -5.0601905e-07) triclinic box = (-8.3391533 -7.4636859 -5.9826323) to (8.3391533 7.4636859 5.9826323) with tilt (-1.387982e-06 -0.5223154 -5.0601905e-07) triclinic box = (-8.3391533 -7.4636859 -5.9826323) to (8.3391533 7.4636859 5.9826323) with tilt (-1.3883288e-06 -0.5223154 -5.0601905e-07) triclinic box = (-8.3391533 -7.4636859 -5.9826323) to (8.3391533 7.4636859 5.9826323) with tilt (-1.3883288e-06 -0.52244591 -5.0601905e-07) triclinic box = (-8.3391533 -7.4636859 -5.9826323) to (8.3391533 7.4636859 5.9826323) with tilt (-1.3883288e-06 -0.52244591 -5.0614549e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213911 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020229744 estimated relative force accuracy = 6.0921274e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.017328927 -3.8222085 -4691.703 -2667.4132 -3210.3308 0.060306056 -2435.9743 0.034446014 -88.142222 -4630.3509 -2632.5321 -3168.3502 0.05951745 -2404.1197 0.033995572 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412365739334806136 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412365739334806136 8.3412365739334806136 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412365739334806136 8.3412365739334806136 y final -7.4655503985497011499 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412365739334806136 8.3412365739334806136 y final -7.4655503985497011499 7.4655503985497011499 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412365739334806136 8.3412365739334806136 y final -7.4655503985497011499 7.4655503985497011499 z final -5.9841268504507674209 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412365739334806136 8.3412365739334806136 y final -7.4655503985497011499 7.4655503985497011499 z final -5.9841268504507674209 5.9841268504507674209 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412365739334806136 8.3412365739334806136 y final -7.4655503985497011499 7.4655503985497011499 z final -5.9841268504507674209 5.9841268504507674209 xy final -1.3886756505403499658e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412365739334806136 8.3412365739334806136 y final -7.4655503985497011499 7.4655503985497011499 z final -5.9841268504507674209 5.9841268504507674209 xy final -1.3886756505403499658e-06 xz final -0.52257642617469579616 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3412365739334806136 8.3412365739334806136 y final -7.4655503985497011499 7.4655503985497011499 z final -5.9841268504507674209 5.9841268504507674209 xy final -1.3886756505403499658e-06 xz final -0.52257642617469579616 yz final -5.0627193448717054386e-07 remap Changing box ... triclinic box = (-8.3412366 -7.4636859 -5.9826323) to (8.3412366 7.4636859 5.9826323) with tilt (-1.3883288e-06 -0.52244591 -5.0614549e-07) triclinic box = (-8.3412366 -7.4655504 -5.9826323) to (8.3412366 7.4655504 5.9826323) with tilt (-1.3883288e-06 -0.52244591 -5.0614549e-07) triclinic box = (-8.3412366 -7.4655504 -5.9841269) to (8.3412366 7.4655504 5.9841269) with tilt (-1.3883288e-06 -0.52244591 -5.0614549e-07) triclinic box = (-8.3412366 -7.4655504 -5.9841269) to (8.3412366 7.4655504 5.9841269) with tilt (-1.3886757e-06 -0.52244591 -5.0614549e-07) triclinic box = (-8.3412366 -7.4655504 -5.9841269) to (8.3412366 7.4655504 5.9841269) with tilt (-1.3886757e-06 -0.52257643 -5.0614549e-07) triclinic box = (-8.3412366 -7.4655504 -5.9841269) to (8.3412366 7.4655504 5.9841269) with tilt (-1.3886757e-06 -0.52257643 -5.0627193e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29212686 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020243446 estimated relative force accuracy = 6.0962537e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.023121484 -3.8221644 -5439.2287 -3408.1842 -3958.0158 0.059936761 -2435.7197 0.033635203 -88.141205 -5368.1014 -3363.6163 -3906.2578 0.059152984 -2403.8684 0.033195365 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343319799851048657 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343319799851048657 8.343319799851048657 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343319799851048657 8.343319799851048657 y final -7.4674149216262630802 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343319799851048657 8.343319799851048657 y final -7.4674149216262630802 7.4674149216262630802 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343319799851048657 8.343319799851048657 y final -7.4674149216262630802 7.4674149216262630802 z final -5.9856213876262049922 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343319799851048657 8.343319799851048657 y final -7.4674149216262630802 7.4674149216262630802 z final -5.9856213876262049922 5.9856213876262049922 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343319799851048657 8.343319799851048657 y final -7.4674149216262630802 7.4674149216262630802 z final -5.9856213876262049922 5.9856213876262049922 xy final -1.3890224726308944387e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343319799851048657 8.343319799851048657 y final -7.4674149216262630802 7.4674149216262630802 z final -5.9856213876262049922 5.9856213876262049922 xy final -1.3890224726308944387e-06 xz final -0.52270693976764648347 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343319799851048657 8.343319799851048657 y final -7.4674149216262630802 7.4674149216262630802 z final -5.9856213876262049922 5.9856213876262049922 xy final -1.3890224726308944387e-06 xz final -0.52270693976764648347 yz final -5.0639837602925034399e-07 remap Changing box ... triclinic box = (-8.3433198 -7.4655504 -5.9841269) to (8.3433198 7.4655504 5.9841269) with tilt (-1.3886757e-06 -0.52257643 -5.0627193e-07) triclinic box = (-8.3433198 -7.4674149 -5.9841269) to (8.3433198 7.4674149 5.9841269) with tilt (-1.3886757e-06 -0.52257643 -5.0627193e-07) triclinic box = (-8.3433198 -7.4674149 -5.9856214) to (8.3433198 7.4674149 5.9856214) with tilt (-1.3886757e-06 -0.52257643 -5.0627193e-07) triclinic box = (-8.3433198 -7.4674149 -5.9856214) to (8.3433198 7.4674149 5.9856214) with tilt (-1.3890225e-06 -0.52257643 -5.0627193e-07) triclinic box = (-8.3433198 -7.4674149 -5.9856214) to (8.3433198 7.4674149 5.9856214) with tilt (-1.3890225e-06 -0.52270694 -5.0627193e-07) triclinic box = (-8.3433198 -7.4674149 -5.9856214) to (8.3433198 7.4674149 5.9856214) with tilt (-1.3890225e-06 -0.52270694 -5.0639838e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29211463 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020257156 estimated relative force accuracy = 6.1003824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.028914876 -3.8221345 -6188.4277 -4155.6665 -4706.318 0.059938589 -2437.1925 0.033633704 -88.140516 -6107.5033 -4101.324 -4644.7747 0.059154788 -2405.322 0.033193885 Loop time of 4.7e-07 on 1 procs for 0 steps with 216 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454030257686149241 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454030257686149241 8.3454030257686149241 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454030257686149241 8.3454030257686149241 y final -7.4692794447028241223 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454030257686149241 8.3454030257686149241 y final -7.4692794447028241223 7.4692794447028241223 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454030257686149241 8.3454030257686149241 y final -7.4692794447028241223 7.4692794447028241223 z final -5.9871159248016425636 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454030257686149241 8.3454030257686149241 y final -7.4692794447028241223 7.4692794447028241223 z final -5.9871159248016425636 5.9871159248016425636 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454030257686149241 8.3454030257686149241 y final -7.4692794447028241223 7.4692794447028241223 z final -5.9871159248016425636 5.9871159248016425636 xy final -1.3893692947214391233e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454030257686149241 8.3454030257686149241 y final -7.4692794447028241223 7.4692794447028241223 z final -5.9871159248016425636 5.9871159248016425636 xy final -1.3893692947214391233e-06 xz final -0.52283745336059728182 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3454030257686149241 8.3454030257686149241 y final -7.4692794447028241223 7.4692794447028241223 z final -5.9871159248016425636 5.9871159248016425636 xy final -1.3893692947214391233e-06 xz final -0.52283745336059728182 yz final -5.0652481757133003825e-07 remap Changing box ... triclinic box = (-8.345403 -7.4674149 -5.9856214) to (8.345403 7.4674149 5.9856214) with tilt (-1.3890225e-06 -0.52270694 -5.0639838e-07) triclinic box = (-8.345403 -7.4692794 -5.9856214) to (8.345403 7.4692794 5.9856214) with tilt (-1.3890225e-06 -0.52270694 -5.0639838e-07) triclinic box = (-8.345403 -7.4692794 -5.9871159) to (8.345403 7.4692794 5.9871159) with tilt (-1.3890225e-06 -0.52270694 -5.0639838e-07) triclinic box = (-8.345403 -7.4692794 -5.9871159) to (8.345403 7.4692794 5.9871159) with tilt (-1.3893693e-06 -0.52270694 -5.0639838e-07) triclinic box = (-8.345403 -7.4692794 -5.9871159) to (8.345403 7.4692794 5.9871159) with tilt (-1.3893693e-06 -0.52283745 -5.0639838e-07) triclinic box = (-8.345403 -7.4692794 -5.9871159) to (8.345403 7.4692794 5.9871159) with tilt (-1.3893693e-06 -0.52283745 -5.0652482e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210239 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020270874 estimated relative force accuracy = 6.1045136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.034708572 -3.8220963 -6935.7026 -4902.135 -5452.72 0.060964855 -2438.6226 0.032849078 -88.139636 -6845.0063 -4838.0311 -5381.4162 0.060167633 -2406.7334 0.032419519 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474862516861794148 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474862516861794148 8.3474862516861794148 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474862516861794148 8.3474862516861794148 y final -7.4711439677793842762 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474862516861794148 8.3474862516861794148 y final -7.4711439677793842762 7.4711439677793842762 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474862516861794148 8.3474862516861794148 y final -7.4711439677793842762 7.4711439677793842762 z final -5.9886104619770792468 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474862516861794148 8.3474862516861794148 y final -7.4711439677793842762 7.4711439677793842762 z final -5.9886104619770792468 5.9886104619770792468 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474862516861794148 8.3474862516861794148 y final -7.4711439677793842762 7.4711439677793842762 z final -5.9886104619770792468 5.9886104619770792468 xy final -1.3897161168119835962e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474862516861794148 8.3474862516861794148 y final -7.4711439677793842762 7.4711439677793842762 z final -5.9886104619770792468 5.9886104619770792468 xy final -1.3897161168119835962e-06 xz final -0.52296796695354796913 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474862516861794148 8.3474862516861794148 y final -7.4711439677793842762 7.4711439677793842762 z final -5.9886104619770792468 5.9886104619770792468 xy final -1.3897161168119835962e-06 xz final -0.52296796695354796913 yz final -5.066512591134097325e-07 remap Changing box ... triclinic box = (-8.3474863 -7.4692794 -5.9871159) to (8.3474863 7.4692794 5.9871159) with tilt (-1.3893693e-06 -0.52283745 -5.0652482e-07) triclinic box = (-8.3474863 -7.471144 -5.9871159) to (8.3474863 7.471144 5.9871159) with tilt (-1.3893693e-06 -0.52283745 -5.0652482e-07) triclinic box = (-8.3474863 -7.471144 -5.9886105) to (8.3474863 7.471144 5.9886105) with tilt (-1.3893693e-06 -0.52283745 -5.0652482e-07) triclinic box = (-8.3474863 -7.471144 -5.9886105) to (8.3474863 7.471144 5.9886105) with tilt (-1.3897161e-06 -0.52283745 -5.0652482e-07) triclinic box = (-8.3474863 -7.471144 -5.9886105) to (8.3474863 7.471144 5.9886105) with tilt (-1.3897161e-06 -0.52296797 -5.0652482e-07) triclinic box = (-8.3474863 -7.471144 -5.9886105) to (8.3474863 7.471144 5.9886105) with tilt (-1.3897161e-06 -0.52296797 -5.0665126e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209015 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.000202846 estimated relative force accuracy = 6.1086472e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.040493306 -3.8220488 -7680.3591 -5647.8992 -6196.9189 0.059076882 -2439.3816 0.033678875 -88.13854 -7579.9251 -5574.0431 -6115.8834 0.058304349 -2407.4825 0.033238466 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495694776037456819 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495694776037456819 8.3495694776037456819 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495694776037456819 8.3495694776037456819 y final -7.4730084908559453183 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495694776037456819 8.3495694776037456819 y final -7.4730084908559453183 7.4730084908559453183 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495694776037456819 8.3495694776037456819 y final -7.4730084908559453183 7.4730084908559453183 z final -5.9901049991525168181 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495694776037456819 8.3495694776037456819 y final -7.4730084908559453183 7.4730084908559453183 z final -5.9901049991525168181 5.9901049991525168181 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495694776037456819 8.3495694776037456819 y final -7.4730084908559453183 7.4730084908559453183 z final -5.9901049991525168181 5.9901049991525168181 xy final -1.3900629389025282808e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495694776037456819 8.3495694776037456819 y final -7.4730084908559453183 7.4730084908559453183 z final -5.9901049991525168181 5.9901049991525168181 xy final -1.3900629389025282808e-06 xz final -0.52309848054649876747 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495694776037456819 8.3495694776037456819 y final -7.4730084908559453183 7.4730084908559453183 z final -5.9901049991525168181 5.9901049991525168181 xy final -1.3900629389025282808e-06 xz final -0.52309848054649876747 yz final -5.0677770065548942676e-07 remap Changing box ... triclinic box = (-8.3495695 -7.471144 -5.9886105) to (8.3495695 7.471144 5.9886105) with tilt (-1.3897161e-06 -0.52296797 -5.0665126e-07) triclinic box = (-8.3495695 -7.4730085 -5.9886105) to (8.3495695 7.4730085 5.9886105) with tilt (-1.3897161e-06 -0.52296797 -5.0665126e-07) triclinic box = (-8.3495695 -7.4730085 -5.990105) to (8.3495695 7.4730085 5.990105) with tilt (-1.3897161e-06 -0.52296797 -5.0665126e-07) triclinic box = (-8.3495695 -7.4730085 -5.990105) to (8.3495695 7.4730085 5.990105) with tilt (-1.3900629e-06 -0.52296797 -5.0665126e-07) triclinic box = (-8.3495695 -7.4730085 -5.990105) to (8.3495695 7.4730085 5.990105) with tilt (-1.3900629e-06 -0.52309848 -5.0665126e-07) triclinic box = (-8.3495695 -7.4730085 -5.990105) to (8.3495695 7.4730085 5.990105) with tilt (-1.3900629e-06 -0.52309848 -5.067777e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207791 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020298335 estimated relative force accuracy = 6.1127833e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.04629261 -3.8220015 -8426.1946 -6393.0504 -6941.8997 0.060224298 -2440.78 0.033477525 -88.13745 -8316.0075 -6309.4502 -6851.1224 0.05943676 -2408.8626 0.033039749 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351652703521311949 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351652703521311949 8.351652703521311949 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351652703521311949 8.351652703521311949 y final -7.4748730139325072486 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351652703521311949 8.351652703521311949 y final -7.4748730139325072486 7.4748730139325072486 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351652703521311949 8.351652703521311949 y final -7.4748730139325072486 7.4748730139325072486 z final -5.9915995363279543895 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351652703521311949 8.351652703521311949 y final -7.4748730139325072486 7.4748730139325072486 z final -5.9915995363279543895 5.9915995363279543895 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351652703521311949 8.351652703521311949 y final -7.4748730139325072486 7.4748730139325072486 z final -5.9915995363279543895 5.9915995363279543895 xy final -1.3904097609930729655e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351652703521311949 8.351652703521311949 y final -7.4748730139325072486 7.4748730139325072486 z final -5.9915995363279543895 5.9915995363279543895 xy final -1.3904097609930729655e-06 xz final -0.52322899413944945479 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.351652703521311949 8.351652703521311949 y final -7.4748730139325072486 7.4748730139325072486 z final -5.9915995363279543895 5.9915995363279543895 xy final -1.3904097609930729655e-06 xz final -0.52322899413944945479 yz final -5.0690414219756922689e-07 remap Changing box ... triclinic box = (-8.3516527 -7.4730085 -5.990105) to (8.3516527 7.4730085 5.990105) with tilt (-1.3900629e-06 -0.52309848 -5.067777e-07) triclinic box = (-8.3516527 -7.474873 -5.990105) to (8.3516527 7.474873 5.990105) with tilt (-1.3900629e-06 -0.52309848 -5.067777e-07) triclinic box = (-8.3516527 -7.474873 -5.9915995) to (8.3516527 7.474873 5.9915995) with tilt (-1.3900629e-06 -0.52309848 -5.067777e-07) triclinic box = (-8.3516527 -7.474873 -5.9915995) to (8.3516527 7.474873 5.9915995) with tilt (-1.3904098e-06 -0.52309848 -5.067777e-07) triclinic box = (-8.3516527 -7.474873 -5.9915995) to (8.3516527 7.474873 5.9915995) with tilt (-1.3904098e-06 -0.52322899 -5.067777e-07) triclinic box = (-8.3516527 -7.474873 -5.9915995) to (8.3516527 7.474873 5.9915995) with tilt (-1.3904098e-06 -0.52322899 -5.0690414e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29206567 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020312078 estimated relative force accuracy = 6.1169218e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.052087241 -3.8219515 -9172.4675 -7137.4718 -7687.2234 0.060176197 -2442.3408 0.033493779 -88.136297 -9052.5216 -7044.137 -7586.6996 0.059389289 -2410.4029 0.03305579 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90504 ave 90504 max 90504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90504 Ave neighs/atom = 419 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537359294388764397 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537359294388764397 8.3537359294388764397 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537359294388764397 8.3537359294388764397 y final -7.4767375370090674025 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537359294388764397 8.3537359294388764397 y final -7.4767375370090674025 7.4767375370090674025 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537359294388764397 8.3537359294388764397 y final -7.4767375370090674025 7.4767375370090674025 z final -5.9930940735033910727 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537359294388764397 8.3537359294388764397 y final -7.4767375370090674025 7.4767375370090674025 z final -5.9930940735033910727 5.9930940735033910727 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537359294388764397 8.3537359294388764397 y final -7.4767375370090674025 7.4767375370090674025 z final -5.9930940735033910727 5.9930940735033910727 xy final -1.3907565830836172266e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537359294388764397 8.3537359294388764397 y final -7.4767375370090674025 7.4767375370090674025 z final -5.9930940735033910727 5.9930940735033910727 xy final -1.3907565830836172266e-06 xz final -0.52335950773240014211 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3537359294388764397 8.3537359294388764397 y final -7.4767375370090674025 7.4767375370090674025 z final -5.9930940735033910727 5.9930940735033910727 xy final -1.3907565830836172266e-06 xz final -0.52335950773240014211 yz final -5.0703058373964892114e-07 remap Changing box ... triclinic box = (-8.3537359 -7.474873 -5.9915995) to (8.3537359 7.474873 5.9915995) with tilt (-1.3904098e-06 -0.52322899 -5.0690414e-07) triclinic box = (-8.3537359 -7.4767375 -5.9915995) to (8.3537359 7.4767375 5.9915995) with tilt (-1.3904098e-06 -0.52322899 -5.0690414e-07) triclinic box = (-8.3537359 -7.4767375 -5.9930941) to (8.3537359 7.4767375 5.9930941) with tilt (-1.3904098e-06 -0.52322899 -5.0690414e-07) triclinic box = (-8.3537359 -7.4767375 -5.9930941) to (8.3537359 7.4767375 5.9930941) with tilt (-1.3907566e-06 -0.52322899 -5.0690414e-07) triclinic box = (-8.3537359 -7.4767375 -5.9930941) to (8.3537359 7.4767375 5.9930941) with tilt (-1.3907566e-06 -0.52335951 -5.0690414e-07) triclinic box = (-8.3537359 -7.4767375 -5.9930941) to (8.3537359 7.4767375 5.9930941) with tilt (-1.3907566e-06 -0.52335951 -5.0703058e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205344 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020325828 estimated relative force accuracy = 6.1210628e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.057882111 -3.8218979 -9918.0868 -7881.3957 -8431.9339 0.060853039 -2443.8317 0.033857293 -88.135061 -9788.3906 -7778.3328 -8321.6717 0.06005728 -2411.8744 0.03341455 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558191553564427068 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558191553564427068 8.3558191553564427068 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558191553564427068 8.3558191553564427068 y final -7.4786020600856284446 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558191553564427068 8.3558191553564427068 y final -7.4786020600856284446 7.4786020600856284446 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558191553564427068 8.3558191553564427068 y final -7.4786020600856284446 7.4786020600856284446 z final -5.994588610678828644 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558191553564427068 8.3558191553564427068 y final -7.4786020600856284446 7.4786020600856284446 z final -5.994588610678828644 5.994588610678828644 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558191553564427068 8.3558191553564427068 y final -7.4786020600856284446 7.4786020600856284446 z final -5.994588610678828644 5.994588610678828644 xy final -1.3911034051741619112e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558191553564427068 8.3558191553564427068 y final -7.4786020600856284446 7.4786020600856284446 z final -5.994588610678828644 5.994588610678828644 xy final -1.3911034051741619112e-06 xz final -0.52349002132535094045 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3558191553564427068 8.3558191553564427068 y final -7.4786020600856284446 7.4786020600856284446 z final -5.994588610678828644 5.994588610678828644 xy final -1.3911034051741619112e-06 xz final -0.52349002132535094045 yz final -5.071570252817286154e-07 remap Changing box ... triclinic box = (-8.3558192 -7.4767375 -5.9930941) to (8.3558192 7.4767375 5.9930941) with tilt (-1.3907566e-06 -0.52335951 -5.0703058e-07) triclinic box = (-8.3558192 -7.4786021 -5.9930941) to (8.3558192 7.4786021 5.9930941) with tilt (-1.3907566e-06 -0.52335951 -5.0703058e-07) triclinic box = (-8.3558192 -7.4786021 -5.9945886) to (8.3558192 7.4786021 5.9945886) with tilt (-1.3907566e-06 -0.52335951 -5.0703058e-07) triclinic box = (-8.3558192 -7.4786021 -5.9945886) to (8.3558192 7.4786021 5.9945886) with tilt (-1.3911034e-06 -0.52335951 -5.0703058e-07) triclinic box = (-8.3558192 -7.4786021 -5.9945886) to (8.3558192 7.4786021 5.9945886) with tilt (-1.3911034e-06 -0.52349002 -5.0703058e-07) triclinic box = (-8.3558192 -7.4786021 -5.9945886) to (8.3558192 7.4786021 5.9945886) with tilt (-1.3911034e-06 -0.52349002 -5.0715703e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920412 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020339587 estimated relative force accuracy = 6.1252063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.063678363 -3.8218183 -10658.136 -8623.7762 -9169.4561 0.059359771 -2447.9798 0.033473309 -88.133225 -10518.763 -8511.0054 -9049.5495 0.058583539 -2415.9682 0.033035588 Loop time of 4.8e-07 on 1 procs for 0 steps with 216 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3579023812740071975 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3579023812740071975 8.3579023812740071975 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3579023812740071975 8.3579023812740071975 y final -7.4804665831621885985 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3579023812740071975 8.3579023812740071975 y final -7.4804665831621885985 7.4804665831621885985 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3579023812740071975 8.3579023812740071975 y final -7.4804665831621885985 7.4804665831621885985 z final -5.9960831478542653272 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3579023812740071975 8.3579023812740071975 y final -7.4804665831621885985 7.4804665831621885985 z final -5.9960831478542653272 5.9960831478542653272 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3579023812740071975 8.3579023812740071975 y final -7.4804665831621885985 7.4804665831621885985 z final -5.9960831478542653272 5.9960831478542653272 xy final -1.3914502272647061723e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3579023812740071975 8.3579023812740071975 y final -7.4804665831621885985 7.4804665831621885985 z final -5.9960831478542653272 5.9960831478542653272 xy final -1.3914502272647061723e-06 xz final -0.52362053491830151675 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3579023812740071975 8.3579023812740071975 y final -7.4804665831621885985 7.4804665831621885985 z final -5.9960831478542653272 5.9960831478542653272 xy final -1.3914502272647061723e-06 xz final -0.52362053491830151675 yz final -5.0728346682380830965e-07 remap Changing box ... triclinic box = (-8.3579024 -7.4786021 -5.9945886) to (8.3579024 7.4786021 5.9945886) with tilt (-1.3911034e-06 -0.52349002 -5.0715703e-07) triclinic box = (-8.3579024 -7.4804666 -5.9945886) to (8.3579024 7.4804666 5.9945886) with tilt (-1.3911034e-06 -0.52349002 -5.0715703e-07) triclinic box = (-8.3579024 -7.4804666 -5.9960831) to (8.3579024 7.4804666 5.9960831) with tilt (-1.3911034e-06 -0.52349002 -5.0715703e-07) triclinic box = (-8.3579024 -7.4804666 -5.9960831) to (8.3579024 7.4804666 5.9960831) with tilt (-1.3914502e-06 -0.52349002 -5.0715703e-07) triclinic box = (-8.3579024 -7.4804666 -5.9960831) to (8.3579024 7.4804666 5.9960831) with tilt (-1.3914502e-06 -0.52362053 -5.0715703e-07) triclinic box = (-8.3579024 -7.4804666 -5.9960831) to (8.3579024 7.4804666 5.9960831) with tilt (-1.3914502e-06 -0.52362053 -5.0728347e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29202897 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020353354 estimated relative force accuracy = 6.1293522e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.06947854 -3.8217515 -11401.317 -9365.7536 -9911.6096 0.061474411 -2449.6661 0.033004584 -88.131685 -11252.225 -9243.2801 -9781.9982 0.060670527 -2417.6324 0.032572992 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599856071915752409 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599856071915752409 8.3599856071915752409 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599856071915752409 8.3599856071915752409 y final -7.4823311062387496406 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599856071915752409 8.3599856071915752409 y final -7.4823311062387496406 7.4823311062387496406 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599856071915752409 8.3599856071915752409 y final -7.4823311062387496406 7.4823311062387496406 z final -5.9975776850297028986 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599856071915752409 8.3599856071915752409 y final -7.4823311062387496406 7.4823311062387496406 z final -5.9975776850297028986 5.9975776850297028986 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599856071915752409 8.3599856071915752409 y final -7.4823311062387496406 7.4823311062387496406 z final -5.9975776850297028986 5.9975776850297028986 xy final -1.391797049355250857e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599856071915752409 8.3599856071915752409 y final -7.4823311062387496406 7.4823311062387496406 z final -5.9975776850297028986 5.9975776850297028986 xy final -1.391797049355250857e-06 xz final -0.52375104851125231509 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599856071915752409 8.3599856071915752409 y final -7.4823311062387496406 7.4823311062387496406 z final -5.9975776850297028986 5.9975776850297028986 xy final -1.391797049355250857e-06 xz final -0.52375104851125231509 yz final -5.0740990836588800391e-07 remap Changing box ... triclinic box = (-8.3599856 -7.4804666 -5.9960831) to (8.3599856 7.4804666 5.9960831) with tilt (-1.3914502e-06 -0.52362053 -5.0728347e-07) triclinic box = (-8.3599856 -7.4823311 -5.9960831) to (8.3599856 7.4823311 5.9960831) with tilt (-1.3914502e-06 -0.52362053 -5.0728347e-07) triclinic box = (-8.3599856 -7.4823311 -5.9975777) to (8.3599856 7.4823311 5.9975777) with tilt (-1.3914502e-06 -0.52362053 -5.0728347e-07) triclinic box = (-8.3599856 -7.4823311 -5.9975777) to (8.3599856 7.4823311 5.9975777) with tilt (-1.391797e-06 -0.52362053 -5.0728347e-07) triclinic box = (-8.3599856 -7.4823311 -5.9975777) to (8.3599856 7.4823311 5.9975777) with tilt (-1.391797e-06 -0.52375105 -5.0728347e-07) triclinic box = (-8.3599856 -7.4823311 -5.9975777) to (8.3599856 7.4823311 5.9975777) with tilt (-1.391797e-06 -0.52375105 -5.0740991e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201673 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002036713 estimated relative force accuracy = 6.1335006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.075274666 -3.8216829 -12144.739 -10107.399 -10654.099 0.059989496 -2451.197 0.033908289 -88.130101 -11985.925 -9975.2272 -10514.778 0.05920503 -2419.1433 0.033464879 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.362068833109141508 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.362068833109141508 8.362068833109141508 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.362068833109141508 8.362068833109141508 y final -7.4841956293153115709 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.362068833109141508 8.362068833109141508 y final -7.4841956293153115709 7.4841956293153115709 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.362068833109141508 8.362068833109141508 y final -7.4841956293153115709 7.4841956293153115709 z final -5.99907222220514047 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.362068833109141508 8.362068833109141508 y final -7.4841956293153115709 7.4841956293153115709 z final -5.99907222220514047 5.99907222220514047 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.362068833109141508 8.362068833109141508 y final -7.4841956293153115709 7.4841956293153115709 z final -5.99907222220514047 5.99907222220514047 xy final -1.3921438714457955416e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.362068833109141508 8.362068833109141508 y final -7.4841956293153115709 7.4841956293153115709 z final -5.99907222220514047 5.99907222220514047 xy final -1.3921438714457955416e-06 xz final -0.52388156210420311343 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.362068833109141508 8.362068833109141508 y final -7.4841956293153115709 7.4841956293153115709 z final -5.99907222220514047 5.99907222220514047 xy final -1.3921438714457955416e-06 xz final -0.52388156210420311343 yz final -5.0753634990796780404e-07 remap Changing box ... triclinic box = (-8.3620688 -7.4823311 -5.9975777) to (8.3620688 7.4823311 5.9975777) with tilt (-1.391797e-06 -0.52375105 -5.0740991e-07) triclinic box = (-8.3620688 -7.4841956 -5.9975777) to (8.3620688 7.4841956 5.9975777) with tilt (-1.391797e-06 -0.52375105 -5.0740991e-07) triclinic box = (-8.3620688 -7.4841956 -5.9990722) to (8.3620688 7.4841956 5.9990722) with tilt (-1.391797e-06 -0.52375105 -5.0740991e-07) triclinic box = (-8.3620688 -7.4841956 -5.9990722) to (8.3620688 7.4841956 5.9990722) with tilt (-1.3921439e-06 -0.52375105 -5.0740991e-07) triclinic box = (-8.3620688 -7.4841956 -5.9990722) to (8.3620688 7.4841956 5.9990722) with tilt (-1.3921439e-06 -0.52388156 -5.0740991e-07) triclinic box = (-8.3620688 -7.4841956 -5.9990722) to (8.3620688 7.4841956 5.9990722) with tilt (-1.3921439e-06 -0.52388156 -5.0753635e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920045 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020380913 estimated relative force accuracy = 6.1376515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.081075763 -3.8216048 -12885.672 -10848.157 -11394.527 0.060115186 -2452.0249 0.034159773 -88.128301 -12717.17 -10706.298 -11245.524 0.059329076 -2419.9604 0.033713074 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3641520590267059987 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3641520590267059987 8.3641520590267059987 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3641520590267059987 8.3641520590267059987 y final -7.4860601523918708367 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3641520590267059987 8.3641520590267059987 y final -7.4860601523918708367 7.4860601523918708367 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3641520590267059987 8.3641520590267059987 y final -7.4860601523918708367 7.4860601523918708367 z final -6.0005667593805771531 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3641520590267059987 8.3641520590267059987 y final -7.4860601523918708367 7.4860601523918708367 z final -6.0005667593805771531 6.0005667593805771531 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3641520590267059987 8.3641520590267059987 y final -7.4860601523918708367 7.4860601523918708367 z final -6.0005667593805771531 6.0005667593805771531 xy final -1.3924906935363398027e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3641520590267059987 8.3641520590267059987 y final -7.4860601523918708367 7.4860601523918708367 z final -6.0005667593805771531 6.0005667593805771531 xy final -1.3924906935363398027e-06 xz final -0.52401207569715368972 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3641520590267059987 8.3641520590267059987 y final -7.4860601523918708367 7.4860601523918708367 z final -6.0005667593805771531 6.0005667593805771531 xy final -1.3924906935363398027e-06 xz final -0.52401207569715368972 yz final -5.0766279145004739241e-07 remap Changing box ... triclinic box = (-8.3641521 -7.4841956 -5.9990722) to (8.3641521 7.4841956 5.9990722) with tilt (-1.3921439e-06 -0.52388156 -5.0753635e-07) triclinic box = (-8.3641521 -7.4860602 -5.9990722) to (8.3641521 7.4860602 5.9990722) with tilt (-1.3921439e-06 -0.52388156 -5.0753635e-07) triclinic box = (-8.3641521 -7.4860602 -6.0005668) to (8.3641521 7.4860602 6.0005668) with tilt (-1.3921439e-06 -0.52388156 -5.0753635e-07) triclinic box = (-8.3641521 -7.4860602 -6.0005668) to (8.3641521 7.4860602 6.0005668) with tilt (-1.3924907e-06 -0.52388156 -5.0753635e-07) triclinic box = (-8.3641521 -7.4860602 -6.0005668) to (8.3641521 7.4860602 6.0005668) with tilt (-1.3924907e-06 -0.52401208 -5.0753635e-07) triclinic box = (-8.3641521 -7.4860602 -6.0005668) to (8.3641521 7.4860602 6.0005668) with tilt (-1.3924907e-06 -0.52401208 -5.0766279e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199226 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020394705 estimated relative force accuracy = 6.1418048e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.086872099 -3.8215273 -13627.729 -11588.446 -12135.674 0.061217141 -2453.522 0.033740486 -88.126513 -13449.523 -11436.907 -11976.979 0.06041662 -2421.438 0.03329927 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 415.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3662352849442722658 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3662352849442722658 8.3662352849442722658 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3662352849442722658 8.3662352849442722658 y final -7.4879246754684327669 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3662352849442722658 8.3662352849442722658 y final -7.4879246754684327669 7.4879246754684327669 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3662352849442722658 8.3662352849442722658 y final -7.4879246754684327669 7.4879246754684327669 z final -6.0020612965560147245 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3662352849442722658 8.3662352849442722658 y final -7.4879246754684327669 7.4879246754684327669 z final -6.0020612965560147245 6.0020612965560147245 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3662352849442722658 8.3662352849442722658 y final -7.4879246754684327669 7.4879246754684327669 z final -6.0020612965560147245 6.0020612965560147245 xy final -1.3928375156268844873e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3662352849442722658 8.3662352849442722658 y final -7.4879246754684327669 7.4879246754684327669 z final -6.0020612965560147245 6.0020612965560147245 xy final -1.3928375156268844873e-06 xz final -0.52414258929010448806 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3662352849442722658 8.3662352849442722658 y final -7.4879246754684327669 7.4879246754684327669 z final -6.0020612965560147245 6.0020612965560147245 xy final -1.3928375156268844873e-06 xz final -0.52414258929010448806 yz final -5.0778923299212719255e-07 remap Changing box ... triclinic box = (-8.3662353 -7.4860602 -6.0005668) to (8.3662353 7.4860602 6.0005668) with tilt (-1.3924907e-06 -0.52401208 -5.0766279e-07) triclinic box = (-8.3662353 -7.4879247 -6.0005668) to (8.3662353 7.4879247 6.0005668) with tilt (-1.3924907e-06 -0.52401208 -5.0766279e-07) triclinic box = (-8.3662353 -7.4879247 -6.0020613) to (8.3662353 7.4879247 6.0020613) with tilt (-1.3924907e-06 -0.52401208 -5.0766279e-07) triclinic box = (-8.3662353 -7.4879247 -6.0020613) to (8.3662353 7.4879247 6.0020613) with tilt (-1.3928375e-06 -0.52401208 -5.0766279e-07) triclinic box = (-8.3662353 -7.4879247 -6.0020613) to (8.3662353 7.4879247 6.0020613) with tilt (-1.3928375e-06 -0.52414259 -5.0766279e-07) triclinic box = (-8.3662353 -7.4879247 -6.0020613) to (8.3662353 7.4879247 6.0020613) with tilt (-1.3928375e-06 -0.52414259 -5.0778923e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198003 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020408505 estimated relative force accuracy = 6.1459605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.092669146 -3.8214378 -14366.716 -12327.303 -12873.921 0.060779981 -2454.7419 0.03395869 -88.124449 -14178.846 -12166.102 -12705.572 0.059985177 -2422.6419 0.033514621 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3683185108618385328 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3683185108618385328 8.3683185108618385328 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3683185108618385328 8.3683185108618385328 y final -7.489789198544993809 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3683185108618385328 8.3683185108618385328 y final -7.489789198544993809 7.489789198544993809 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3683185108618385328 8.3683185108618385328 y final -7.489789198544993809 7.489789198544993809 z final -6.003555833731453184 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3683185108618385328 8.3683185108618385328 y final -7.489789198544993809 7.489789198544993809 z final -6.003555833731453184 6.003555833731453184 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3683185108618385328 8.3683185108618385328 y final -7.489789198544993809 7.489789198544993809 z final -6.003555833731453184 6.003555833731453184 xy final -1.393184337717429172e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3683185108618385328 8.3683185108618385328 y final -7.489789198544993809 7.489789198544993809 z final -6.003555833731453184 6.003555833731453184 xy final -1.393184337717429172e-06 xz final -0.52427310288305528641 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3683185108618385328 8.3683185108618385328 y final -7.489789198544993809 7.489789198544993809 z final -6.003555833731453184 6.003555833731453184 xy final -1.393184337717429172e-06 xz final -0.52427310288305528641 yz final -5.079156745342068868e-07 remap Changing box ... triclinic box = (-8.3683185 -7.4879247 -6.0020613) to (8.3683185 7.4879247 6.0020613) with tilt (-1.3928375e-06 -0.52414259 -5.0778923e-07) triclinic box = (-8.3683185 -7.4897892 -6.0020613) to (8.3683185 7.4897892 6.0020613) with tilt (-1.3928375e-06 -0.52414259 -5.0778923e-07) triclinic box = (-8.3683185 -7.4897892 -6.0035558) to (8.3683185 7.4897892 6.0035558) with tilt (-1.3928375e-06 -0.52414259 -5.0778923e-07) triclinic box = (-8.3683185 -7.4897892 -6.0035558) to (8.3683185 7.4897892 6.0035558) with tilt (-1.3931843e-06 -0.52414259 -5.0778923e-07) triclinic box = (-8.3683185 -7.4897892 -6.0035558) to (8.3683185 7.4897892 6.0035558) with tilt (-1.3931843e-06 -0.5242731 -5.0778923e-07) triclinic box = (-8.3683185 -7.4897892 -6.0035558) to (8.3683185 7.4897892 6.0035558) with tilt (-1.3931843e-06 -0.5242731 -5.0791567e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2919678 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020422312 estimated relative force accuracy = 6.1501188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.098466271 -3.821349 -15107.138 -13066.004 -13613.416 0.062236189 -2456.2612 0.033891887 -88.122401 -14909.586 -12895.144 -13435.397 0.061422343 -2424.1413 0.033448692 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704017367794030235 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704017367794030235 8.3704017367794030235 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704017367794030235 8.3704017367794030235 y final -7.491653721621553963 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704017367794030235 8.3704017367794030235 y final -7.491653721621553963 7.491653721621553963 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704017367794030235 8.3704017367794030235 y final -7.491653721621553963 7.491653721621553963 z final -6.0050503709068889791 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704017367794030235 8.3704017367794030235 y final -7.491653721621553963 7.491653721621553963 z final -6.0050503709068889791 6.0050503709068889791 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704017367794030235 8.3704017367794030235 y final -7.491653721621553963 7.491653721621553963 z final -6.0050503709068889791 6.0050503709068889791 xy final -1.3935311598079736448e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704017367794030235 8.3704017367794030235 y final -7.491653721621553963 7.491653721621553963 z final -6.0050503709068889791 6.0050503709068889791 xy final -1.3935311598079736448e-06 xz final -0.52440361647600597372 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3704017367794030235 8.3704017367794030235 y final -7.491653721621553963 7.491653721621553963 z final -6.0050503709068889791 6.0050503709068889791 xy final -1.3935311598079736448e-06 xz final -0.52440361647600597372 yz final -5.0804211607628658105e-07 remap Changing box ... triclinic box = (-8.3704017 -7.4897892 -6.0035558) to (8.3704017 7.4897892 6.0035558) with tilt (-1.3931843e-06 -0.5242731 -5.0791567e-07) triclinic box = (-8.3704017 -7.4916537 -6.0035558) to (8.3704017 7.4916537 6.0035558) with tilt (-1.3931843e-06 -0.5242731 -5.0791567e-07) triclinic box = (-8.3704017 -7.4916537 -6.0050504) to (8.3704017 7.4916537 6.0050504) with tilt (-1.3931843e-06 -0.5242731 -5.0791567e-07) triclinic box = (-8.3704017 -7.4916537 -6.0050504) to (8.3704017 7.4916537 6.0050504) with tilt (-1.3935312e-06 -0.5242731 -5.0791567e-07) triclinic box = (-8.3704017 -7.4916537 -6.0050504) to (8.3704017 7.4916537 6.0050504) with tilt (-1.3935312e-06 -0.52440362 -5.0791567e-07) triclinic box = (-8.3704017 -7.4916537 -6.0050504) to (8.3704017 7.4916537 6.0050504) with tilt (-1.3935312e-06 -0.52440362 -5.0804212e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29195557 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020436129 estimated relative force accuracy = 6.1542794e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.10426346 -3.8212568 -15847.021 -13804.058 -14352.368 0.059739019 -2457.7932 0.033363439 -88.120277 -15639.794 -13623.546 -14164.686 0.058957827 -2425.6533 0.032927155 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3724849626969692906 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3724849626969692906 8.3724849626969692906 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3724849626969692906 8.3724849626969692906 y final -7.4935182446981150051 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3724849626969692906 8.3724849626969692906 y final -7.4935182446981150051 7.4935182446981150051 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3724849626969692906 8.3724849626969692906 y final -7.4935182446981150051 7.4935182446981150051 z final -6.0065449080823265504 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3724849626969692906 8.3724849626969692906 y final -7.4935182446981150051 7.4935182446981150051 z final -6.0065449080823265504 6.0065449080823265504 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3724849626969692906 8.3724849626969692906 y final -7.4935182446981150051 7.4935182446981150051 z final -6.0065449080823265504 6.0065449080823265504 xy final -1.3938779818985181177e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3724849626969692906 8.3724849626969692906 y final -7.4935182446981150051 7.4935182446981150051 z final -6.0065449080823265504 6.0065449080823265504 xy final -1.3938779818985181177e-06 xz final -0.52453413006895666104 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3724849626969692906 8.3724849626969692906 y final -7.4935182446981150051 7.4935182446981150051 z final -6.0065449080823265504 6.0065449080823265504 xy final -1.3938779818985181177e-06 xz final -0.52453413006895666104 yz final -5.0816855761836638119e-07 remap Changing box ... triclinic box = (-8.372485 -7.4916537 -6.0050504) to (8.372485 7.4916537 6.0050504) with tilt (-1.3935312e-06 -0.52440362 -5.0804212e-07) triclinic box = (-8.372485 -7.4935182 -6.0050504) to (8.372485 7.4935182 6.0050504) with tilt (-1.3935312e-06 -0.52440362 -5.0804212e-07) triclinic box = (-8.372485 -7.4935182 -6.0065449) to (8.372485 7.4935182 6.0065449) with tilt (-1.3935312e-06 -0.52440362 -5.0804212e-07) triclinic box = (-8.372485 -7.4935182 -6.0065449) to (8.372485 7.4935182 6.0065449) with tilt (-1.393878e-06 -0.52440362 -5.0804212e-07) triclinic box = (-8.372485 -7.4935182 -6.0065449) to (8.372485 7.4935182 6.0065449) with tilt (-1.393878e-06 -0.52453413 -5.0804212e-07) triclinic box = (-8.372485 -7.4935182 -6.0065449) to (8.372485 7.4935182 6.0065449) with tilt (-1.393878e-06 -0.52453413 -5.0816856e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194334 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020449953 estimated relative force accuracy = 6.1584426e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.11006141 -3.8211588 -16586.075 -14541.302 -15090.508 0.059571101 -2459.2949 0.033929709 -88.118015 -16369.184 -14351.149 -14893.173 0.058792106 -2427.1354 0.033486019 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90288 ave 90288 max 90288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90288 Ave neighs/atom = 418 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745681886145337813 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745681886145337813 8.3745681886145337813 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745681886145337813 8.3745681886145337813 y final -7.495382767774675159 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745681886145337813 8.3745681886145337813 y final -7.495382767774675159 7.495382767774675159 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745681886145337813 8.3745681886145337813 y final -7.495382767774675159 7.495382767774675159 z final -6.0080394452577632336 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745681886145337813 8.3745681886145337813 y final -7.495382767774675159 7.495382767774675159 z final -6.0080394452577632336 6.0080394452577632336 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745681886145337813 8.3745681886145337813 y final -7.495382767774675159 7.495382767774675159 z final -6.0080394452577632336 6.0080394452577632336 xy final -1.3942248039890625906e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745681886145337813 8.3745681886145337813 y final -7.495382767774675159 7.495382767774675159 z final -6.0080394452577632336 6.0080394452577632336 xy final -1.3942248039890625906e-06 xz final -0.52466464366190734836 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745681886145337813 8.3745681886145337813 y final -7.495382767774675159 7.495382767774675159 z final -6.0080394452577632336 6.0080394452577632336 xy final -1.3942248039890625906e-06 xz final -0.52466464366190734836 yz final -5.0829499916044596956e-07 remap Changing box ... triclinic box = (-8.3745682 -7.4935182 -6.0065449) to (8.3745682 7.4935182 6.0065449) with tilt (-1.393878e-06 -0.52453413 -5.0816856e-07) triclinic box = (-8.3745682 -7.4953828 -6.0065449) to (8.3745682 7.4953828 6.0065449) with tilt (-1.393878e-06 -0.52453413 -5.0816856e-07) triclinic box = (-8.3745682 -7.4953828 -6.0080394) to (8.3745682 7.4953828 6.0080394) with tilt (-1.393878e-06 -0.52453413 -5.0816856e-07) triclinic box = (-8.3745682 -7.4953828 -6.0080394) to (8.3745682 7.4953828 6.0080394) with tilt (-1.3942248e-06 -0.52453413 -5.0816856e-07) triclinic box = (-8.3745682 -7.4953828 -6.0080394) to (8.3745682 7.4953828 6.0080394) with tilt (-1.3942248e-06 -0.52466464 -5.0816856e-07) triclinic box = (-8.3745682 -7.4953828 -6.0080394) to (8.3745682 7.4953828 6.0080394) with tilt (-1.3942248e-06 -0.52466464 -5.08295e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193111 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020463785 estimated relative force accuracy = 6.1626082e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0.11585961 -3.8210561 -17324.448 -15277.948 -15827.957 0.059807293 -2460.8129 0.033482437 -88.115648 -17097.901 -15078.162 -15620.979 0.059025209 -2428.6335 0.033044596 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90216 Ave neighs/atom = 417.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 225.61335013548250572 found at scale 0.99950000000000005507 at step number -2 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 8.3287372184280883403 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 8.3287372184280883403 y final -7.4543632600903375618 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 8.3287372184280883403 y final -7.4543632600903375618 7.4543632600903375618 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 8.3287372184280883403 y final -7.4543632600903375618 7.4543632600903375618 z final -5.9751596273981446572 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 8.3287372184280883403 y final -7.4543632600903375618 7.4543632600903375618 z final -5.9751596273981446572 5.9751596273981446572 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 8.3287372184280883403 y final -7.4543632600903375618 7.4543632600903375618 z final -5.9751596273981446572 5.9751596273981446572 xy final -1.3865947179970829168e-06 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 8.3287372184280883403 y final -7.4543632600903375618 7.4543632600903375618 z final -5.9751596273981446572 5.9751596273981446572 xy final -1.3865947179970829168e-06 xz final -0.52179334461699156122 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3287372184280883403 8.3287372184280883403 y final -7.4543632600903375618 7.4543632600903375618 z final -5.9751596273981446572 5.9751596273981446572 xy final -1.3865947179970829168e-06 xz final -0.52179334461699156122 yz final -5.0551328523469237834e-07 remap Changing box ... triclinic box = (-8.3287372 -7.4953828 -6.0080394) to (8.3287372 7.4953828 6.0080394) with tilt (-1.3942248e-06 -0.52466464 -5.08295e-07) triclinic box = (-8.3287372 -7.4543633 -6.0080394) to (8.3287372 7.4543633 6.0080394) with tilt (-1.3942248e-06 -0.52466464 -5.08295e-07) triclinic box = (-8.3287372 -7.4543633 -5.9751596) to (8.3287372 7.4543633 5.9751596) with tilt (-1.3942248e-06 -0.52466464 -5.08295e-07) triclinic box = (-8.3287372 -7.4543633 -5.9751596) to (8.3287372 7.4543633 5.9751596) with tilt (-1.3865947e-06 -0.52466464 -5.08295e-07) triclinic box = (-8.3287372 -7.4543633 -5.9751596) to (8.3287372 7.4543633 5.9751596) with tilt (-1.3865947e-06 -0.52179334 -5.08295e-07) triclinic box = (-8.3287372 -7.4543633 -5.9751596) to (8.3287372 7.4543633 5.9751596) with tilt (-1.3865947e-06 -0.52179334 -5.0551329e-07) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220032 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020161358 estimated relative force accuracy = 6.071533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3045 0 -3.822283 -937.33157 1082.0271 541.1127 0.058537796 -2431.1627 0.033749953 -88.143942 -925.07433 1067.8777 534.03671 0.057772313 -2399.3711 0.033308614 3057 0 -3.8223015 -680.73622 742.88243 309.50513 0.044203756 -1648.5209 0.02304947 -88.144366 -671.83442 733.16796 305.45781 0.043625715 -1626.9636 0.022748058 Loop time of 0.273667 on 1 procs for 12 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1439417464808 -88.1443663684966 -88.1443663684966 Force two-norm initial, final = 158.68232 107.84726 Force max component initial, final = 144.64651 98.049003 Final line search alpha, max atom move = 1.2449929e-10 1.2207031e-08 Iterations, force evaluations = 12 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097013 | 0.097013 | 0.097013 | 0.0 | 35.45 Bond | 0.022263 | 0.022263 | 0.022263 | 0.0 | 8.13 Kspace | 0.054575 | 0.054575 | 0.054575 | 0.0 | 19.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099259 | 0.00099259 | 0.00099259 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4194e-05 | 4.4194e-05 | 4.4194e-05 | 0.0 | 0.02 Other | | 0.09878 | | | 36.09 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220385 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020153949 estimated relative force accuracy = 6.069302e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.018042716 -3.8223015 -682.4869 738.68864 306.64859 0.044201879 -1646.7069 0.023049561 -88.144366 -673.5622 729.02901 302.63863 0.043623863 -1625.1734 0.022748148 3295 0.00081162551 -3.8223104 -1903.2667 113.3631 -417.3583 0.050475947 -2458.4218 0.026977724 -88.144572 -1878.3782 111.88068 -411.90062 0.049815886 -2426.2737 0.026624943 Loop time of 0.829369 on 1 procs for 238 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.1443663652673 -88.1445707847642 -88.1445721655955 Force two-norm initial, final = 5.7701598 0.23037116 Force max component initial, final = 0.41607491 0.018716529 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 238 239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46136 | 0.46136 | 0.46136 | 0.0 | 55.63 Bond | 0.10352 | 0.10352 | 0.10352 | 0.0 | 12.48 Kspace | 0.2583 | 0.2583 | 0.2583 | 0.0 | 31.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047564 | 0.0047564 | 0.0047564 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001431 | | | 0.17 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 13 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.3273270395393659271 variable xhi_orig string $(xhi) variable xhi_orig string 8.3273270395393659271 variable ylo_orig string $(ylo) variable ylo_orig string -7.4557756487377089272 variable yhi_orig string $(yhi) variable yhi_orig string 7.4557756487377089272 variable zlo_orig string $(zlo) variable zlo_orig string -5.9756860681854240269 variable zhi_orig string $(zhi) variable zhi_orig string 5.9756860681854240269 variable xy_orig string $(xy) variable xy_orig string -1.1832164386699607884e-06 variable xz_orig string $(xz) variable xz_orig string -0.53167070641197122782 variable yz_orig string $(yz) variable yz_orig string -3.9350566439464379597e-07 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2856904043416683692 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2856904043416683692 8.2856904043416683692 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2856904043416683692 8.2856904043416683692 y final -7.4184967704940207867 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2856904043416683692 8.2856904043416683692 y final -7.4184967704940207867 7.4184967704940207867 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2856904043416683692 8.2856904043416683692 y final -7.4184967704940207867 7.4184967704940207867 z final -5.9458076378444966181 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2856904043416683692 8.2856904043416683692 y final -7.4184967704940207867 7.4184967704940207867 z final -5.9458076378444966181 5.9458076378444966181 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2856904043416683692 8.2856904043416683692 y final -7.4184967704940207867 7.4184967704940207867 z final -5.9458076378444966181 5.9458076378444966181 xy final -1.177300356476610995e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2856904043416683692 8.2856904043416683692 y final -7.4184967704940207867 7.4184967704940207867 z final -5.9458076378444966181 5.9458076378444966181 xy final -1.177300356476610995e-06 xz final -0.5290123528799113295 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2856904043416683692 8.2856904043416683692 y final -7.4184967704940207867 7.4184967704940207867 z final -5.9458076378444966181 5.9458076378444966181 xy final -1.177300356476610995e-06 xz final -0.5290123528799113295 yz final -3.9153813607267059499e-07 remap Changing box ... triclinic box = (-8.2856904 -7.4557756 -5.9756861) to (8.2856904 7.4557756 5.9756861) with tilt (-1.1832164e-06 -0.53167071 -3.9350566e-07) triclinic box = (-8.2856904 -7.4184968 -5.9756861) to (8.2856904 7.4184968 5.9756861) with tilt (-1.1832164e-06 -0.53167071 -3.9350566e-07) triclinic box = (-8.2856904 -7.4184968 -5.9458076) to (8.2856904 7.4184968 5.9458076) with tilt (-1.1832164e-06 -0.53167071 -3.9350566e-07) triclinic box = (-8.2856904 -7.4184968 -5.9458076) to (8.2856904 7.4184968 5.9458076) with tilt (-1.1773004e-06 -0.53167071 -3.9350566e-07) triclinic box = (-8.2856904 -7.4184968 -5.9458076) to (8.2856904 7.4184968 5.9458076) with tilt (-1.1773004e-06 -0.52901235 -3.9350566e-07) triclinic box = (-8.2856904 -7.4184968 -5.9458076) to (8.2856904 7.4184968 5.9458076) with tilt (-1.1773004e-06 -0.52901235 -3.9153814e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2924487 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019882684 estimated relative force accuracy = 5.9876112e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.11586184 -3.821469 13307.966 15290.413 14777.083 0.050120441 -2430.7013 0.027732032 -88.125168 13133.942 15090.464 14583.847 0.049465029 -2398.9157 0.027369387 Loop time of 5.41e-07 on 1 procs for 0 steps with 216 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14269.417495685169342 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2877722361015528918 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2877722361015528918 8.2877722361015528918 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2877722361015528918 8.2877722361015528918 y final -7.4203607144062049272 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2877722361015528918 8.2877722361015528918 y final -7.4203607144062049272 7.4203607144062049272 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2877722361015528918 8.2877722361015528918 y final -7.4203607144062049272 7.4203607144062049272 z final -5.947301559361543255 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2877722361015528918 8.2877722361015528918 y final -7.4203607144062049272 7.4203607144062049272 z final -5.947301559361543255 5.947301559361543255 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2877722361015528918 8.2877722361015528918 y final -7.4203607144062049272 7.4203607144062049272 z final -5.947301559361543255 5.947301559361543255 xy final -1.1775961605862785165e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2877722361015528918 8.2877722361015528918 y final -7.4203607144062049272 7.4203607144062049272 z final -5.947301559361543255 5.947301559361543255 xy final -1.1775961605862785165e-06 xz final -0.52914527055651439102 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2877722361015528918 8.2877722361015528918 y final -7.4203607144062049272 7.4203607144062049272 z final -5.947301559361543255 5.947301559361543255 xy final -1.1775961605862785165e-06 xz final -0.52914527055651439102 yz final -3.9163651248876922327e-07 remap Changing box ... triclinic box = (-8.2877722 -7.4184968 -5.9458076) to (8.2877722 7.4184968 5.9458076) with tilt (-1.1773004e-06 -0.52901235 -3.9153814e-07) triclinic box = (-8.2877722 -7.4203607 -5.9458076) to (8.2877722 7.4203607 5.9458076) with tilt (-1.1773004e-06 -0.52901235 -3.9153814e-07) triclinic box = (-8.2877722 -7.4203607 -5.9473016) to (8.2877722 7.4203607 5.9473016) with tilt (-1.1773004e-06 -0.52901235 -3.9153814e-07) triclinic box = (-8.2877722 -7.4203607 -5.9473016) to (8.2877722 7.4203607 5.9473016) with tilt (-1.1775962e-06 -0.52901235 -3.9153814e-07) triclinic box = (-8.2877722 -7.4203607 -5.9473016) to (8.2877722 7.4203607 5.9473016) with tilt (-1.1775962e-06 -0.52914527 -3.9153814e-07) triclinic box = (-8.2877722 -7.4203607 -5.9473016) to (8.2877722 7.4203607 5.9473016) with tilt (-1.1775962e-06 -0.52914527 -3.9163651e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29243646 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0001989617 estimated relative force accuracy = 5.9916724e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.11007409 -3.8215574 12540.123 14524.178 14010.121 0.050813656 -2432.1582 0.027598543 -88.127207 12376.139 14334.249 13826.915 0.050149179 -2400.3535 0.027237644 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13512.434147613654204 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2898540678614391908 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2898540678614391908 8.2898540678614391908 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2898540678614391908 8.2898540678614391908 y final -7.422224658318389956 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2898540678614391908 8.2898540678614391908 y final -7.422224658318389956 7.422224658318389956 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2898540678614391908 8.2898540678614391908 y final -7.422224658318389956 7.422224658318389956 z final -5.9487954808785898919 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2898540678614391908 8.2898540678614391908 y final -7.422224658318389956 7.422224658318389956 z final -5.9487954808785898919 5.9487954808785898919 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2898540678614391908 8.2898540678614391908 y final -7.422224658318389956 7.422224658318389956 z final -5.9487954808785898919 5.9487954808785898919 xy final -1.1778919646959460379e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2898540678614391908 8.2898540678614391908 y final -7.422224658318389956 7.422224658318389956 z final -5.9487954808785898919 5.9487954808785898919 xy final -1.1778919646959460379e-06 xz final -0.52927818823311734153 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2898540678614391908 8.2898540678614391908 y final -7.422224658318389956 7.422224658318389956 z final -5.9487954808785898919 5.9487954808785898919 xy final -1.1778919646959460379e-06 xz final -0.52927818823311734153 yz final -3.917348889048679045e-07 remap Changing box ... triclinic box = (-8.2898541 -7.4203607 -5.9473016) to (8.2898541 7.4203607 5.9473016) with tilt (-1.1775962e-06 -0.52914527 -3.9163651e-07) triclinic box = (-8.2898541 -7.4222247 -5.9473016) to (8.2898541 7.4222247 5.9473016) with tilt (-1.1775962e-06 -0.52914527 -3.9163651e-07) triclinic box = (-8.2898541 -7.4222247 -5.9487955) to (8.2898541 7.4222247 5.9487955) with tilt (-1.1775962e-06 -0.52914527 -3.9163651e-07) triclinic box = (-8.2898541 -7.4222247 -5.9487955) to (8.2898541 7.4222247 5.9487955) with tilt (-1.177892e-06 -0.52914527 -3.9163651e-07) triclinic box = (-8.2898541 -7.4222247 -5.9487955) to (8.2898541 7.4222247 5.9487955) with tilt (-1.177892e-06 -0.52927819 -3.9163651e-07) triclinic box = (-8.2898541 -7.4222247 -5.9487955) to (8.2898541 7.4222247 5.9487955) with tilt (-1.177892e-06 -0.52927819 -3.9173489e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29242421 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019909664 estimated relative force accuracy = 5.9957361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.10428615 -3.8216432 11772.71 13758.542 13243.578 0.051095223 -2433.5962 0.027737459 -88.129185 11618.761 13578.625 13070.395 0.050427064 -2401.7727 0.027374743 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12755.927142728469335 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2919358996213237134 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2919358996213237134 8.2919358996213237134 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2919358996213237134 8.2919358996213237134 y final -7.4240886022305740966 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2919358996213237134 8.2919358996213237134 y final -7.4240886022305740966 7.4240886022305740966 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2919358996213237134 8.2919358996213237134 y final -7.4240886022305740966 7.4240886022305740966 z final -5.9502894023956365288 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2919358996213237134 8.2919358996213237134 y final -7.4240886022305740966 7.4240886022305740966 z final -5.9502894023956365288 5.9502894023956365288 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2919358996213237134 8.2919358996213237134 y final -7.4240886022305740966 7.4240886022305740966 z final -5.9502894023956365288 5.9502894023956365288 xy final -1.1781877688056135593e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2919358996213237134 8.2919358996213237134 y final -7.4240886022305740966 7.4240886022305740966 z final -5.9502894023956365288 5.9502894023956365288 xy final -1.1781877688056135593e-06 xz final -0.52941110590972040306 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2919358996213237134 8.2919358996213237134 y final -7.4240886022305740966 7.4240886022305740966 z final -5.9502894023956365288 5.9502894023956365288 xy final -1.1781877688056135593e-06 xz final -0.52941110590972040306 yz final -3.9183326532096658572e-07 remap Changing box ... triclinic box = (-8.2919359 -7.4222247 -5.9487955) to (8.2919359 7.4222247 5.9487955) with tilt (-1.177892e-06 -0.52927819 -3.9173489e-07) triclinic box = (-8.2919359 -7.4240886 -5.9487955) to (8.2919359 7.4240886 5.9487955) with tilt (-1.177892e-06 -0.52927819 -3.9173489e-07) triclinic box = (-8.2919359 -7.4240886 -5.9502894) to (8.2919359 7.4240886 5.9502894) with tilt (-1.177892e-06 -0.52927819 -3.9173489e-07) triclinic box = (-8.2919359 -7.4240886 -5.9502894) to (8.2919359 7.4240886 5.9502894) with tilt (-1.1781878e-06 -0.52927819 -3.9173489e-07) triclinic box = (-8.2919359 -7.4240886 -5.9502894) to (8.2919359 7.4240886 5.9502894) with tilt (-1.1781878e-06 -0.52941111 -3.9173489e-07) triclinic box = (-8.2919359 -7.4240886 -5.9502894) to (8.2919359 7.4240886 5.9502894) with tilt (-1.1781878e-06 -0.52941111 -3.9183327e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29241196 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019923166 estimated relative force accuracy = 5.9998023e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.098493751 -3.8217199 11007.098 12994.663 12478.506 0.050606324 -2434.4889 0.027031124 -88.130955 10863.161 12824.735 12315.328 0.049944559 -2402.6537 0.026677645 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92520 ave 92520 max 92520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92520 Ave neighs/atom = 428.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12001.074457871480263 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.294017731381208236 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.294017731381208236 8.294017731381208236 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.294017731381208236 8.294017731381208236 y final -7.4259525461427582371 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.294017731381208236 8.294017731381208236 y final -7.4259525461427582371 7.4259525461427582371 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.294017731381208236 8.294017731381208236 y final -7.4259525461427582371 7.4259525461427582371 z final -5.9517833239126822775 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.294017731381208236 8.294017731381208236 y final -7.4259525461427582371 7.4259525461427582371 z final -5.9517833239126822775 5.9517833239126822775 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.294017731381208236 8.294017731381208236 y final -7.4259525461427582371 7.4259525461427582371 z final -5.9517833239126822775 5.9517833239126822775 xy final -1.178483572915280869e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.294017731381208236 8.294017731381208236 y final -7.4259525461427582371 7.4259525461427582371 z final -5.9517833239126822775 5.9517833239126822775 xy final -1.178483572915280869e-06 xz final -0.52954402358632335357 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.294017731381208236 8.294017731381208236 y final -7.4259525461427582371 7.4259525461427582371 z final -5.9517833239126822775 5.9517833239126822775 xy final -1.178483572915280869e-06 xz final -0.52954402358632335357 yz final -3.9193164173706521401e-07 remap Changing box ... triclinic box = (-8.2940177 -7.4240886 -5.9502894) to (8.2940177 7.4240886 5.9502894) with tilt (-1.1781878e-06 -0.52941111 -3.9183327e-07) triclinic box = (-8.2940177 -7.4259525 -5.9502894) to (8.2940177 7.4259525 5.9502894) with tilt (-1.1781878e-06 -0.52941111 -3.9183327e-07) triclinic box = (-8.2940177 -7.4259525 -5.9517833) to (8.2940177 7.4259525 5.9517833) with tilt (-1.1781878e-06 -0.52941111 -3.9183327e-07) triclinic box = (-8.2940177 -7.4259525 -5.9517833) to (8.2940177 7.4259525 5.9517833) with tilt (-1.1784836e-06 -0.52941111 -3.9183327e-07) triclinic box = (-8.2940177 -7.4259525 -5.9517833) to (8.2940177 7.4259525 5.9517833) with tilt (-1.1784836e-06 -0.52954402 -3.9183327e-07) triclinic box = (-8.2940177 -7.4259525 -5.9517833) to (8.2940177 7.4259525 5.9517833) with tilt (-1.1784836e-06 -0.52954402 -3.9193164e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28868831 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00027398015 estimated relative force accuracy = 8.2508308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19683 7200 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.092730876 -3.8217949 10241.188 12230.69 11713.543 0.050408422 -2435.993 0.028307326 -88.132684 10107.267 12070.753 11560.368 0.049749244 -2404.1382 0.027937159 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92448 ave 92448 max 92448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92448 Ave neighs/atom = 428 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11246.129162679617366 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2960995631410927587 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2960995631410927587 8.2960995631410927587 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2960995631410927587 8.2960995631410927587 y final -7.4278164900549423777 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2960995631410927587 8.2960995631410927587 y final -7.4278164900549423777 7.4278164900549423777 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2960995631410927587 8.2960995631410927587 y final -7.4278164900549423777 7.4278164900549423777 z final -5.9532772454297289144 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2960995631410927587 8.2960995631410927587 y final -7.4278164900549423777 7.4278164900549423777 z final -5.9532772454297289144 5.9532772454297289144 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2960995631410927587 8.2960995631410927587 y final -7.4278164900549423777 7.4278164900549423777 z final -5.9532772454297289144 5.9532772454297289144 xy final -1.1787793770249483904e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2960995631410927587 8.2960995631410927587 y final -7.4278164900549423777 7.4278164900549423777 z final -5.9532772454297289144 5.9532772454297289144 xy final -1.1787793770249483904e-06 xz final -0.52967694126292630408 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2960995631410927587 8.2960995631410927587 y final -7.4278164900549423777 7.4278164900549423777 z final -5.9532772454297289144 5.9532772454297289144 xy final -1.1787793770249483904e-06 xz final -0.52967694126292630408 yz final -3.9203001815316389523e-07 remap Changing box ... triclinic box = (-8.2960996 -7.4259525 -5.9517833) to (8.2960996 7.4259525 5.9517833) with tilt (-1.1784836e-06 -0.52954402 -3.9193164e-07) triclinic box = (-8.2960996 -7.4278165 -5.9517833) to (8.2960996 7.4278165 5.9517833) with tilt (-1.1784836e-06 -0.52954402 -3.9193164e-07) triclinic box = (-8.2960996 -7.4278165 -5.9532772) to (8.2960996 7.4278165 5.9532772) with tilt (-1.1784836e-06 -0.52954402 -3.9193164e-07) triclinic box = (-8.2960996 -7.4278165 -5.9532772) to (8.2960996 7.4278165 5.9532772) with tilt (-1.1787794e-06 -0.52954402 -3.9193164e-07) triclinic box = (-8.2960996 -7.4278165 -5.9532772) to (8.2960996 7.4278165 5.9532772) with tilt (-1.1787794e-06 -0.52967694 -3.9193164e-07) triclinic box = (-8.2960996 -7.4278165 -5.9532772) to (8.2960996 7.4278165 5.9532772) with tilt (-1.1787794e-06 -0.52967694 -3.9203002e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29238747 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019950195 estimated relative force accuracy = 6.0079419e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.086915886 -3.8218653 9476.3425 11467.27 10949.487 0.049895062 -2437.3572 0.027771351 -88.134307 9352.4229 11317.316 10806.304 0.049242598 -2405.4845 0.027408193 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92304 ave 92304 max 92304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92304 Ave neighs/atom = 427.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10492.014045668336621 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2981813949009790576 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2981813949009790576 8.2981813949009790576 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2981813949009790576 8.2981813949009790576 y final -7.4296804339671274064 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2981813949009790576 8.2981813949009790576 y final -7.4296804339671274064 7.4296804339671274064 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2981813949009790576 8.2981813949009790576 y final -7.4296804339671274064 7.4296804339671274064 z final -5.9547711669467755513 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2981813949009790576 8.2981813949009790576 y final -7.4296804339671274064 7.4296804339671274064 z final -5.9547711669467755513 5.9547711669467755513 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2981813949009790576 8.2981813949009790576 y final -7.4296804339671274064 7.4296804339671274064 z final -5.9547711669467755513 5.9547711669467755513 xy final -1.1790751811346159119e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2981813949009790576 8.2981813949009790576 y final -7.4296804339671274064 7.4296804339671274064 z final -5.9547711669467755513 5.9547711669467755513 xy final -1.1790751811346159119e-06 xz final -0.52980985893952936561 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2981813949009790576 8.2981813949009790576 y final -7.4296804339671274064 7.4296804339671274064 z final -5.9547711669467755513 5.9547711669467755513 xy final -1.1790751811346159119e-06 xz final -0.52980985893952936561 yz final -3.9212839456926257646e-07 remap Changing box ... triclinic box = (-8.2981814 -7.4278165 -5.9532772) to (8.2981814 7.4278165 5.9532772) with tilt (-1.1787794e-06 -0.52967694 -3.9203002e-07) triclinic box = (-8.2981814 -7.4296804 -5.9532772) to (8.2981814 7.4296804 5.9532772) with tilt (-1.1787794e-06 -0.52967694 -3.9203002e-07) triclinic box = (-8.2981814 -7.4296804 -5.9547712) to (8.2981814 7.4296804 5.9547712) with tilt (-1.1787794e-06 -0.52967694 -3.9203002e-07) triclinic box = (-8.2981814 -7.4296804 -5.9547712) to (8.2981814 7.4296804 5.9547712) with tilt (-1.1790752e-06 -0.52967694 -3.9203002e-07) triclinic box = (-8.2981814 -7.4296804 -5.9547712) to (8.2981814 7.4296804 5.9547712) with tilt (-1.1790752e-06 -0.52980986 -3.9203002e-07) triclinic box = (-8.2981814 -7.4296804 -5.9547712) to (8.2981814 7.4296804 5.9547712) with tilt (-1.1790752e-06 -0.52980986 -3.9212839e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29237522 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019963721 estimated relative force accuracy = 6.0120154e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.081126319 -3.8219308 8712.0591 10704.622 10186.097 0.050457169 -2438.8253 0.027811879 -88.135819 8598.1338 10564.64 10052.896 0.049797354 -2406.9334 0.027448191 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92232 ave 92232 max 92232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92232 Ave neighs/atom = 427 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9738.5567086486680637 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3002632266608635803 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3002632266608635803 8.3002632266608635803 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3002632266608635803 8.3002632266608635803 y final -7.431544377879311547 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3002632266608635803 8.3002632266608635803 y final -7.431544377879311547 7.431544377879311547 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3002632266608635803 8.3002632266608635803 y final -7.431544377879311547 7.431544377879311547 z final -5.9562650884638213 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3002632266608635803 8.3002632266608635803 y final -7.431544377879311547 7.431544377879311547 z final -5.9562650884638213 5.9562650884638213 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3002632266608635803 8.3002632266608635803 y final -7.431544377879311547 7.431544377879311547 z final -5.9562650884638213 5.9562650884638213 xy final -1.1793709852442834333e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3002632266608635803 8.3002632266608635803 y final -7.431544377879311547 7.431544377879311547 z final -5.9562650884638213 5.9562650884638213 xy final -1.1793709852442834333e-06 xz final -0.52994277661613231611 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3002632266608635803 8.3002632266608635803 y final -7.431544377879311547 7.431544377879311547 z final -5.9562650884638213 5.9562650884638213 xy final -1.1793709852442834333e-06 xz final -0.52994277661613231611 yz final -3.9222677098536120474e-07 remap Changing box ... triclinic box = (-8.3002632 -7.4296804 -5.9547712) to (8.3002632 7.4296804 5.9547712) with tilt (-1.1790752e-06 -0.52980986 -3.9212839e-07) triclinic box = (-8.3002632 -7.4315444 -5.9547712) to (8.3002632 7.4315444 5.9547712) with tilt (-1.1790752e-06 -0.52980986 -3.9212839e-07) triclinic box = (-8.3002632 -7.4315444 -5.9562651) to (8.3002632 7.4315444 5.9562651) with tilt (-1.1790752e-06 -0.52980986 -3.9212839e-07) triclinic box = (-8.3002632 -7.4315444 -5.9562651) to (8.3002632 7.4315444 5.9562651) with tilt (-1.179371e-06 -0.52980986 -3.9212839e-07) triclinic box = (-8.3002632 -7.4315444 -5.9562651) to (8.3002632 7.4315444 5.9562651) with tilt (-1.179371e-06 -0.52994278 -3.9212839e-07) triclinic box = (-8.3002632 -7.4315444 -5.9562651) to (8.3002632 7.4315444 5.9562651) with tilt (-1.179371e-06 -0.52994278 -3.9222677e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29236298 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019977256 estimated relative force accuracy = 6.0160914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.075336401 -3.8219916 7948.5094 9942.8112 9423.4288 0.051631351 -2440.2849 0.027383755 -88.13722 7844.5688 9812.7917 9300.2011 0.050956182 -2408.3739 0.027025665 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92232 ave 92232 max 92232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92232 Ave neighs/atom = 427 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8985.8538780388334999 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3023450584207481029 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3023450584207481029 8.3023450584207481029 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3023450584207481029 8.3023450584207481029 y final -7.4334083217914956876 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3023450584207481029 8.3023450584207481029 y final -7.4334083217914956876 7.4334083217914956876 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3023450584207481029 8.3023450584207481029 y final -7.4334083217914956876 7.4334083217914956876 z final -5.9577590099808679369 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3023450584207481029 8.3023450584207481029 y final -7.4334083217914956876 7.4334083217914956876 z final -5.9577590099808679369 5.9577590099808679369 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3023450584207481029 8.3023450584207481029 y final -7.4334083217914956876 7.4334083217914956876 z final -5.9577590099808679369 5.9577590099808679369 xy final -1.1796667893539509547e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3023450584207481029 8.3023450584207481029 y final -7.4334083217914956876 7.4334083217914956876 z final -5.9577590099808679369 5.9577590099808679369 xy final -1.1796667893539509547e-06 xz final -0.53007569429273526662 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3023450584207481029 8.3023450584207481029 y final -7.4334083217914956876 7.4334083217914956876 z final -5.9577590099808679369 5.9577590099808679369 xy final -1.1796667893539509547e-06 xz final -0.53007569429273526662 yz final -3.9232514740145988597e-07 remap Changing box ... triclinic box = (-8.3023451 -7.4315444 -5.9562651) to (8.3023451 7.4315444 5.9562651) with tilt (-1.179371e-06 -0.52994278 -3.9222677e-07) triclinic box = (-8.3023451 -7.4334083 -5.9562651) to (8.3023451 7.4334083 5.9562651) with tilt (-1.179371e-06 -0.52994278 -3.9222677e-07) triclinic box = (-8.3023451 -7.4334083 -5.957759) to (8.3023451 7.4334083 5.957759) with tilt (-1.179371e-06 -0.52994278 -3.9222677e-07) triclinic box = (-8.3023451 -7.4334083 -5.957759) to (8.3023451 7.4334083 5.957759) with tilt (-1.1796668e-06 -0.52994278 -3.9222677e-07) triclinic box = (-8.3023451 -7.4334083 -5.957759) to (8.3023451 7.4334083 5.957759) with tilt (-1.1796668e-06 -0.53007569 -3.9222677e-07) triclinic box = (-8.3023451 -7.4334083 -5.957759) to (8.3023451 7.4334083 5.957759) with tilt (-1.1796668e-06 -0.53007569 -3.9232515e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29235073 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019990799 estimated relative force accuracy = 6.0201698e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.069546303 -3.822047 7185.7831 9181.6753 8661.5666 0.051005569 -2441.7069 0.026893582 -88.138498 7091.8166 9061.6089 8548.3016 0.050338583 -2409.7774 0.026541902 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91656 ave 91656 max 91656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91656 Ave neighs/atom = 424.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8233.9090322019401356 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3044268901806326255 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3044268901806326255 8.3044268901806326255 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3044268901806326255 8.3044268901806326255 y final -7.4352722657036798282 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3044268901806326255 8.3044268901806326255 y final -7.4352722657036798282 7.4352722657036798282 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3044268901806326255 8.3044268901806326255 y final -7.4352722657036798282 7.4352722657036798282 z final -5.9592529314979136856 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3044268901806326255 8.3044268901806326255 y final -7.4352722657036798282 7.4352722657036798282 z final -5.9592529314979136856 5.9592529314979136856 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3044268901806326255 8.3044268901806326255 y final -7.4352722657036798282 7.4352722657036798282 z final -5.9592529314979136856 5.9592529314979136856 xy final -1.1799625934636182644e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3044268901806326255 8.3044268901806326255 y final -7.4352722657036798282 7.4352722657036798282 z final -5.9592529314979136856 5.9592529314979136856 xy final -1.1799625934636182644e-06 xz final -0.53020861196933832815 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3044268901806326255 8.3044268901806326255 y final -7.4352722657036798282 7.4352722657036798282 z final -5.9592529314979136856 5.9592529314979136856 xy final -1.1799625934636182644e-06 xz final -0.53020861196933832815 yz final -3.9242352381755851425e-07 remap Changing box ... triclinic box = (-8.3044269 -7.4334083 -5.957759) to (8.3044269 7.4334083 5.957759) with tilt (-1.1796668e-06 -0.53007569 -3.9232515e-07) triclinic box = (-8.3044269 -7.4352723 -5.957759) to (8.3044269 7.4352723 5.957759) with tilt (-1.1796668e-06 -0.53007569 -3.9232515e-07) triclinic box = (-8.3044269 -7.4352723 -5.9592529) to (8.3044269 7.4352723 5.9592529) with tilt (-1.1796668e-06 -0.53007569 -3.9232515e-07) triclinic box = (-8.3044269 -7.4352723 -5.9592529) to (8.3044269 7.4352723 5.9592529) with tilt (-1.1799626e-06 -0.53007569 -3.9232515e-07) triclinic box = (-8.3044269 -7.4352723 -5.9592529) to (8.3044269 7.4352723 5.9592529) with tilt (-1.1799626e-06 -0.53020861 -3.9232515e-07) triclinic box = (-8.3044269 -7.4352723 -5.9592529) to (8.3044269 7.4352723 5.9592529) with tilt (-1.1799626e-06 -0.53020861 -3.9242352e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29233849 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002000435 estimated relative force accuracy = 6.0242507e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.063755714 -3.8220982 6423.7559 8421.3123 7900.4271 0.050702361 -2443.1809 0.027335326 -88.139679 6339.7541 8311.189 7797.1153 0.050039339 -2411.2321 0.02697787 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91656 ave 91656 max 91656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91656 Ave neighs/atom = 424.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7482.6861563427528381 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3065087219405171481 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3065087219405171481 8.3065087219405171481 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3065087219405171481 8.3065087219405171481 y final -7.4371362096158648569 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3065087219405171481 8.3065087219405171481 y final -7.4371362096158648569 7.4371362096158648569 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3065087219405171481 8.3065087219405171481 y final -7.4371362096158648569 7.4371362096158648569 z final -5.9607468530149612107 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3065087219405171481 8.3065087219405171481 y final -7.4371362096158648569 7.4371362096158648569 z final -5.9607468530149612107 5.9607468530149612107 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3065087219405171481 8.3065087219405171481 y final -7.4371362096158648569 7.4371362096158648569 z final -5.9607468530149612107 5.9607468530149612107 xy final -1.1802583975732859976e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3065087219405171481 8.3065087219405171481 y final -7.4371362096158648569 7.4371362096158648569 z final -5.9607468530149612107 5.9607468530149612107 xy final -1.1802583975732859976e-06 xz final -0.53034152964594127866 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3065087219405171481 8.3065087219405171481 y final -7.4371362096158648569 7.4371362096158648569 z final -5.9607468530149612107 5.9607468530149612107 xy final -1.1802583975732859976e-06 xz final -0.53034152964594127866 yz final -3.9252190023365719548e-07 remap Changing box ... triclinic box = (-8.3065087 -7.4352723 -5.9592529) to (8.3065087 7.4352723 5.9592529) with tilt (-1.1799626e-06 -0.53020861 -3.9242352e-07) triclinic box = (-8.3065087 -7.4371362 -5.9592529) to (8.3065087 7.4371362 5.9592529) with tilt (-1.1799626e-06 -0.53020861 -3.9242352e-07) triclinic box = (-8.3065087 -7.4371362 -5.9607469) to (8.3065087 7.4371362 5.9607469) with tilt (-1.1799626e-06 -0.53020861 -3.9242352e-07) triclinic box = (-8.3065087 -7.4371362 -5.9607469) to (8.3065087 7.4371362 5.9607469) with tilt (-1.1802584e-06 -0.53020861 -3.9242352e-07) triclinic box = (-8.3065087 -7.4371362 -5.9607469) to (8.3065087 7.4371362 5.9607469) with tilt (-1.1802584e-06 -0.53034153 -3.9242352e-07) triclinic box = (-8.3065087 -7.4371362 -5.9607469) to (8.3065087 7.4371362 5.9607469) with tilt (-1.1802584e-06 -0.53034153 -3.925219e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29232624 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020017909 estimated relative force accuracy = 6.028334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.057964903 -3.8221384 5663.5995 7663.0419 7140.8035 0.050419519 -2444.0643 0.02746817 -88.140605 5589.5381 7562.8344 7047.4251 0.049760196 -2412.104 0.027108976 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6733.2658728515934854 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3085905537004034471 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3085905537004034471 8.3085905537004034471 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3085905537004034471 8.3085905537004034471 y final -7.4390001535280489975 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3085905537004034471 8.3085905537004034471 y final -7.4390001535280489975 7.4390001535280489975 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3085905537004034471 8.3085905537004034471 y final -7.4390001535280489975 7.4390001535280489975 z final -5.9622407745320069594 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3085905537004034471 8.3085905537004034471 y final -7.4390001535280489975 7.4390001535280489975 z final -5.9622407745320069594 5.9622407745320069594 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3085905537004034471 8.3085905537004034471 y final -7.4390001535280489975 7.4390001535280489975 z final -5.9622407745320069594 5.9622407745320069594 xy final -1.1805542016829533073e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3085905537004034471 8.3085905537004034471 y final -7.4390001535280489975 7.4390001535280489975 z final -5.9622407745320069594 5.9622407745320069594 xy final -1.1805542016829533073e-06 xz final -0.53047444732254434019 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3085905537004034471 8.3085905537004034471 y final -7.4390001535280489975 7.4390001535280489975 z final -5.9622407745320069594 5.9622407745320069594 xy final -1.1805542016829533073e-06 xz final -0.53047444732254434019 yz final -3.926202766497558767e-07 remap Changing box ... triclinic box = (-8.3085906 -7.4371362 -5.9607469) to (8.3085906 7.4371362 5.9607469) with tilt (-1.1802584e-06 -0.53034153 -3.925219e-07) triclinic box = (-8.3085906 -7.4390002 -5.9607469) to (8.3085906 7.4390002 5.9607469) with tilt (-1.1802584e-06 -0.53034153 -3.925219e-07) triclinic box = (-8.3085906 -7.4390002 -5.9622408) to (8.3085906 7.4390002 5.9622408) with tilt (-1.1802584e-06 -0.53034153 -3.925219e-07) triclinic box = (-8.3085906 -7.4390002 -5.9622408) to (8.3085906 7.4390002 5.9622408) with tilt (-1.1805542e-06 -0.53034153 -3.925219e-07) triclinic box = (-8.3085906 -7.4390002 -5.9622408) to (8.3085906 7.4390002 5.9622408) with tilt (-1.1805542e-06 -0.53047445 -3.925219e-07) triclinic box = (-8.3085906 -7.4390002 -5.9622408) to (8.3085906 7.4390002 5.9622408) with tilt (-1.1805542e-06 -0.53047445 -3.9262028e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.292314 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020031477 estimated relative force accuracy = 6.0324197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.052173604 -3.8221794 4903.1474 6904.121 6381.2435 0.050749088 -2445.5284 0.026761455 -88.141552 4839.0302 6813.8377 6297.7977 0.050085456 -2413.5489 0.026411503 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5983.5551899031088396 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3106723854602879697 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3106723854602879697 8.3106723854602879697 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3106723854602879697 8.3106723854602879697 y final -7.4408640974402331381 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3106723854602879697 8.3106723854602879697 y final -7.4408640974402331381 7.4408640974402331381 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3106723854602879697 8.3106723854602879697 y final -7.4408640974402331381 7.4408640974402331381 z final -5.9637346960490535963 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3106723854602879697 8.3106723854602879697 y final -7.4408640974402331381 7.4408640974402331381 z final -5.9637346960490535963 5.9637346960490535963 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3106723854602879697 8.3106723854602879697 y final -7.4408640974402331381 7.4408640974402331381 z final -5.9637346960490535963 5.9637346960490535963 xy final -1.1808500057926208287e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3106723854602879697 8.3106723854602879697 y final -7.4408640974402331381 7.4408640974402331381 z final -5.9637346960490535963 5.9637346960490535963 xy final -1.1808500057926208287e-06 xz final -0.5306073649991472907 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3106723854602879697 8.3106723854602879697 y final -7.4408640974402331381 7.4408640974402331381 z final -5.9637346960490535963 5.9637346960490535963 xy final -1.1808500057926208287e-06 xz final -0.5306073649991472907 yz final -3.9271865306585450499e-07 remap Changing box ... triclinic box = (-8.3106724 -7.4390002 -5.9622408) to (8.3106724 7.4390002 5.9622408) with tilt (-1.1805542e-06 -0.53047445 -3.9262028e-07) triclinic box = (-8.3106724 -7.4408641 -5.9622408) to (8.3106724 7.4408641 5.9622408) with tilt (-1.1805542e-06 -0.53047445 -3.9262028e-07) triclinic box = (-8.3106724 -7.4408641 -5.9637347) to (8.3106724 7.4408641 5.9637347) with tilt (-1.1805542e-06 -0.53047445 -3.9262028e-07) triclinic box = (-8.3106724 -7.4408641 -5.9637347) to (8.3106724 7.4408641 5.9637347) with tilt (-1.18085e-06 -0.53047445 -3.9262028e-07) triclinic box = (-8.3106724 -7.4408641 -5.9637347) to (8.3106724 7.4408641 5.9637347) with tilt (-1.18085e-06 -0.53060736 -3.9262028e-07) triclinic box = (-8.3106724 -7.4408641 -5.9637347) to (8.3106724 7.4408641 5.9637347) with tilt (-1.18085e-06 -0.53060736 -3.9271865e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29230176 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020045052 estimated relative force accuracy = 6.0365079e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.046382101 -3.822216 4143.3196 6145.9994 5622.3102 0.051497376 -2447.0039 0.027401679 -88.142395 4089.1385 6065.6298 5548.7887 0.050823958 -2415.0051 0.027043355 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5234.5190211406306844 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3127542172201724924 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3127542172201724924 8.3127542172201724924 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3127542172201724924 8.3127542172201724924 y final -7.4427280413524172786 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3127542172201724924 8.3127542172201724924 y final -7.4427280413524172786 7.4427280413524172786 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3127542172201724924 8.3127542172201724924 y final -7.4427280413524172786 7.4427280413524172786 z final -5.965228617566099345 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3127542172201724924 8.3127542172201724924 y final -7.4427280413524172786 7.4427280413524172786 z final -5.965228617566099345 5.965228617566099345 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3127542172201724924 8.3127542172201724924 y final -7.4427280413524172786 7.4427280413524172786 z final -5.965228617566099345 5.965228617566099345 xy final -1.1811458099022883501e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3127542172201724924 8.3127542172201724924 y final -7.4427280413524172786 7.4427280413524172786 z final -5.965228617566099345 5.965228617566099345 xy final -1.1811458099022883501e-06 xz final -0.5307402826757502412 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3127542172201724924 8.3127542172201724924 y final -7.4427280413524172786 7.4427280413524172786 z final -5.965228617566099345 5.965228617566099345 xy final -1.1811458099022883501e-06 xz final -0.5307402826757502412 yz final -3.9281702948195313327e-07 remap Changing box ... triclinic box = (-8.3127542 -7.4408641 -5.9637347) to (8.3127542 7.4408641 5.9637347) with tilt (-1.18085e-06 -0.53060736 -3.9271865e-07) triclinic box = (-8.3127542 -7.442728 -5.9637347) to (8.3127542 7.442728 5.9637347) with tilt (-1.18085e-06 -0.53060736 -3.9271865e-07) triclinic box = (-8.3127542 -7.442728 -5.9652286) to (8.3127542 7.442728 5.9652286) with tilt (-1.18085e-06 -0.53060736 -3.9271865e-07) triclinic box = (-8.3127542 -7.442728 -5.9652286) to (8.3127542 7.442728 5.9652286) with tilt (-1.1811458e-06 -0.53060736 -3.9271865e-07) triclinic box = (-8.3127542 -7.442728 -5.9652286) to (8.3127542 7.442728 5.9652286) with tilt (-1.1811458e-06 -0.53074028 -3.9271865e-07) triclinic box = (-8.3127542 -7.442728 -5.9652286) to (8.3127542 7.442728 5.9652286) with tilt (-1.1811458e-06 -0.53074028 -3.9281703e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29228952 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020058636 estimated relative force accuracy = 6.0405986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.0405901 -3.8222445 3385.0024 5389.8454 4864.7099 0.052067252 -2448.191 0.028076369 -88.143052 3340.7377 5319.3638 4801.0954 0.051386382 -2416.1767 0.027709222 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4487.0656229994128807 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.314836048980057015 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.314836048980057015 8.314836048980057015 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.314836048980057015 8.314836048980057015 y final -7.4445919852646031956 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.314836048980057015 8.314836048980057015 y final -7.4445919852646031956 7.4445919852646031956 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.314836048980057015 8.314836048980057015 y final -7.4445919852646031956 7.4445919852646031956 z final -5.9667225390831459819 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.314836048980057015 8.314836048980057015 y final -7.4445919852646031956 7.4445919852646031956 z final -5.9667225390831459819 5.9667225390831459819 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.314836048980057015 8.314836048980057015 y final -7.4445919852646031956 7.4445919852646031956 z final -5.9667225390831459819 5.9667225390831459819 xy final -1.1814416140119558716e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.314836048980057015 8.314836048980057015 y final -7.4445919852646031956 7.4445919852646031956 z final -5.9667225390831459819 5.9667225390831459819 xy final -1.1814416140119558716e-06 xz final -0.53087320035235330273 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.314836048980057015 8.314836048980057015 y final -7.4445919852646031956 7.4445919852646031956 z final -5.9667225390831459819 5.9667225390831459819 xy final -1.1814416140119558716e-06 xz final -0.53087320035235330273 yz final -3.9291540589805186744e-07 remap Changing box ... triclinic box = (-8.314836 -7.442728 -5.9652286) to (8.314836 7.442728 5.9652286) with tilt (-1.1811458e-06 -0.53074028 -3.9281703e-07) triclinic box = (-8.314836 -7.444592 -5.9652286) to (8.314836 7.444592 5.9652286) with tilt (-1.1811458e-06 -0.53074028 -3.9281703e-07) triclinic box = (-8.314836 -7.444592 -5.9667225) to (8.314836 7.444592 5.9667225) with tilt (-1.1811458e-06 -0.53074028 -3.9281703e-07) triclinic box = (-8.314836 -7.444592 -5.9667225) to (8.314836 7.444592 5.9667225) with tilt (-1.1814416e-06 -0.53074028 -3.9281703e-07) triclinic box = (-8.314836 -7.444592 -5.9667225) to (8.314836 7.444592 5.9667225) with tilt (-1.1814416e-06 -0.5308732 -3.9281703e-07) triclinic box = (-8.314836 -7.444592 -5.9667225) to (8.314836 7.444592 5.9667225) with tilt (-1.1814416e-06 -0.5308732 -3.9291541e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29227728 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020072228 estimated relative force accuracy = 6.0446917e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.03479785 -3.8222652 2628.1654 4633.6849 4108.6885 0.050278012 -2449.5325 0.027611703 -88.143531 2593.7975 4573.0914 4054.9603 0.04962054 -2417.5006 0.027250632 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3740.6164236677273038 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3169178807399415376 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3169178807399415376 8.3169178807399415376 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3169178807399415376 8.3169178807399415376 y final -7.4464559291767873361 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3169178807399415376 8.3169178807399415376 y final -7.4464559291767873361 7.4464559291767873361 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3169178807399415376 8.3169178807399415376 y final -7.4464559291767873361 7.4464559291767873361 z final -5.9682164606001926188 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3169178807399415376 8.3169178807399415376 y final -7.4464559291767873361 7.4464559291767873361 z final -5.9682164606001926188 5.9682164606001926188 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3169178807399415376 8.3169178807399415376 y final -7.4464559291767873361 7.4464559291767873361 z final -5.9682164606001926188 5.9682164606001926188 xy final -1.181737418121623393e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3169178807399415376 8.3169178807399415376 y final -7.4464559291767873361 7.4464559291767873361 z final -5.9682164606001926188 5.9682164606001926188 xy final -1.181737418121623393e-06 xz final -0.53100611802895625324 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3169178807399415376 8.3169178807399415376 y final -7.4464559291767873361 7.4464559291767873361 z final -5.9682164606001926188 5.9682164606001926188 xy final -1.181737418121623393e-06 xz final -0.53100611802895625324 yz final -3.9301378231415049572e-07 remap Changing box ... triclinic box = (-8.3169179 -7.444592 -5.9667225) to (8.3169179 7.444592 5.9667225) with tilt (-1.1814416e-06 -0.5308732 -3.9291541e-07) triclinic box = (-8.3169179 -7.4464559 -5.9667225) to (8.3169179 7.4464559 5.9667225) with tilt (-1.1814416e-06 -0.5308732 -3.9291541e-07) triclinic box = (-8.3169179 -7.4464559 -5.9682165) to (8.3169179 7.4464559 5.9682165) with tilt (-1.1814416e-06 -0.5308732 -3.9291541e-07) triclinic box = (-8.3169179 -7.4464559 -5.9682165) to (8.3169179 7.4464559 5.9682165) with tilt (-1.1817374e-06 -0.5308732 -3.9291541e-07) triclinic box = (-8.3169179 -7.4464559 -5.9682165) to (8.3169179 7.4464559 5.9682165) with tilt (-1.1817374e-06 -0.53100612 -3.9291541e-07) triclinic box = (-8.3169179 -7.4464559 -5.9682165) to (8.3169179 7.4464559 5.9682165) with tilt (-1.1817374e-06 -0.53100612 -3.9301378e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29226504 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020085828 estimated relative force accuracy = 6.0487873e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.02900683 -3.8222844 1871.06 3879.3196 3352.3104 0.050674979 -2450.7394 0.028139472 -88.143973 1846.5927 3828.5907 3308.4732 0.050012316 -2418.6917 0.027771499 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2994.5521886159367568 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3189997124998260603 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3189997124998260603 8.3189997124998260603 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3189997124998260603 8.3189997124998260603 y final -7.4483198730889714767 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3189997124998260603 8.3189997124998260603 y final -7.4483198730889714767 7.4483198730889714767 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3189997124998260603 8.3189997124998260603 y final -7.4483198730889714767 7.4483198730889714767 z final -5.9697103821172383675 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3189997124998260603 8.3189997124998260603 y final -7.4483198730889714767 7.4483198730889714767 z final -5.9697103821172383675 5.9697103821172383675 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3189997124998260603 8.3189997124998260603 y final -7.4483198730889714767 7.4483198730889714767 z final -5.9697103821172383675 5.9697103821172383675 xy final -1.1820332222312909144e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3189997124998260603 8.3189997124998260603 y final -7.4483198730889714767 7.4483198730889714767 z final -5.9697103821172383675 5.9697103821172383675 xy final -1.1820332222312909144e-06 xz final -0.53113903570555920375 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3189997124998260603 8.3189997124998260603 y final -7.4483198730889714767 7.4483198730889714767 z final -5.9697103821172383675 5.9697103821172383675 xy final -1.1820332222312909144e-06 xz final -0.53113903570555920375 yz final -3.9311215873024917695e-07 remap Changing box ... triclinic box = (-8.3189997 -7.4464559 -5.9682165) to (8.3189997 7.4464559 5.9682165) with tilt (-1.1817374e-06 -0.53100612 -3.9301378e-07) triclinic box = (-8.3189997 -7.4483199 -5.9682165) to (8.3189997 7.4483199 5.9682165) with tilt (-1.1817374e-06 -0.53100612 -3.9301378e-07) triclinic box = (-8.3189997 -7.4483199 -5.9697104) to (8.3189997 7.4483199 5.9697104) with tilt (-1.1817374e-06 -0.53100612 -3.9301378e-07) triclinic box = (-8.3189997 -7.4483199 -5.9697104) to (8.3189997 7.4483199 5.9697104) with tilt (-1.1820332e-06 -0.53100612 -3.9301378e-07) triclinic box = (-8.3189997 -7.4483199 -5.9697104) to (8.3189997 7.4483199 5.9697104) with tilt (-1.1820332e-06 -0.53113904 -3.9301378e-07) triclinic box = (-8.3189997 -7.4483199 -5.9697104) to (8.3189997 7.4483199 5.9697104) with tilt (-1.1820332e-06 -0.53113904 -3.9311216e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2922528 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020099436 estimated relative force accuracy = 6.0528853e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.023212393 -3.8223002 1114.4195 3124.35 2596.6449 0.050844728 -2452.3478 0.028601439 -88.144338 1099.8465 3083.4937 2562.6893 0.050179845 -2420.2791 0.028227425 Loop time of 3.6e-07 on 1 procs for 0 steps with 216 atoms 277.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2248.6764850985896373 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3210815442597105829 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3210815442597105829 8.3210815442597105829 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3210815442597105829 8.3210815442597105829 y final -7.4501838170011556173 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3210815442597105829 8.3210815442597105829 y final -7.4501838170011556173 7.4501838170011556173 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3210815442597105829 8.3210815442597105829 y final -7.4501838170011556173 7.4501838170011556173 z final -5.9712043036342850044 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3210815442597105829 8.3210815442597105829 y final -7.4501838170011556173 7.4501838170011556173 z final -5.9712043036342850044 5.9712043036342850044 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3210815442597105829 8.3210815442597105829 y final -7.4501838170011556173 7.4501838170011556173 z final -5.9712043036342850044 5.9712043036342850044 xy final -1.1823290263409582241e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3210815442597105829 8.3210815442597105829 y final -7.4501838170011556173 7.4501838170011556173 z final -5.9712043036342850044 5.9712043036342850044 xy final -1.1823290263409582241e-06 xz final -0.53127195338216226528 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3210815442597105829 8.3210815442597105829 y final -7.4501838170011556173 7.4501838170011556173 z final -5.9712043036342850044 5.9712043036342850044 xy final -1.1823290263409582241e-06 xz final -0.53127195338216226528 yz final -3.9321053514634780523e-07 remap Changing box ... triclinic box = (-8.3210815 -7.4483199 -5.9697104) to (8.3210815 7.4483199 5.9697104) with tilt (-1.1820332e-06 -0.53113904 -3.9311216e-07) triclinic box = (-8.3210815 -7.4501838 -5.9697104) to (8.3210815 7.4501838 5.9697104) with tilt (-1.1820332e-06 -0.53113904 -3.9311216e-07) triclinic box = (-8.3210815 -7.4501838 -5.9712043) to (8.3210815 7.4501838 5.9712043) with tilt (-1.1820332e-06 -0.53113904 -3.9311216e-07) triclinic box = (-8.3210815 -7.4501838 -5.9712043) to (8.3210815 7.4501838 5.9712043) with tilt (-1.182329e-06 -0.53113904 -3.9311216e-07) triclinic box = (-8.3210815 -7.4501838 -5.9712043) to (8.3210815 7.4501838 5.9712043) with tilt (-1.182329e-06 -0.53127195 -3.9311216e-07) triclinic box = (-8.3210815 -7.4501838 -5.9712043) to (8.3210815 7.4501838 5.9712043) with tilt (-1.182329e-06 -0.53127195 -3.9321054e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29224056 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020113052 estimated relative force accuracy = 6.0569858e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.017419222 -3.8223092 358.93973 2370.8245 1842.5452 0.051742935 -2454.6197 0.026973967 -88.144546 354.24597 2339.8219 1818.4507 0.051066306 -2422.5213 0.026621235 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1504.1728569879091992 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3231633760195968819 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3231633760195968819 8.3231633760195968819 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3231633760195968819 8.3231633760195968819 y final -7.452047760913340646 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3231633760195968819 8.3231633760195968819 y final -7.452047760913340646 7.452047760913340646 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3231633760195968819 8.3231633760195968819 y final -7.452047760913340646 7.452047760913340646 z final -5.9726982251513316413 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3231633760195968819 8.3231633760195968819 y final -7.452047760913340646 7.452047760913340646 z final -5.9726982251513316413 5.9726982251513316413 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3231633760195968819 8.3231633760195968819 y final -7.452047760913340646 7.452047760913340646 z final -5.9726982251513316413 5.9726982251513316413 xy final -1.1826248304506259573e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3231633760195968819 8.3231633760195968819 y final -7.452047760913340646 7.452047760913340646 z final -5.9726982251513316413 5.9726982251513316413 xy final -1.1826248304506259573e-06 xz final -0.53140487105876532681 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3231633760195968819 8.3231633760195968819 y final -7.452047760913340646 7.452047760913340646 z final -5.9726982251513316413 5.9726982251513316413 xy final -1.1826248304506259573e-06 xz final -0.53140487105876532681 yz final -3.9330891156244648646e-07 remap Changing box ... triclinic box = (-8.3231634 -7.4501838 -5.9712043) to (8.3231634 7.4501838 5.9712043) with tilt (-1.182329e-06 -0.53127195 -3.9321054e-07) triclinic box = (-8.3231634 -7.4520478 -5.9712043) to (8.3231634 7.4520478 5.9712043) with tilt (-1.182329e-06 -0.53127195 -3.9321054e-07) triclinic box = (-8.3231634 -7.4520478 -5.9726982) to (8.3231634 7.4520478 5.9726982) with tilt (-1.182329e-06 -0.53127195 -3.9321054e-07) triclinic box = (-8.3231634 -7.4520478 -5.9726982) to (8.3231634 7.4520478 5.9726982) with tilt (-1.1826248e-06 -0.53127195 -3.9321054e-07) triclinic box = (-8.3231634 -7.4520478 -5.9726982) to (8.3231634 7.4520478 5.9726982) with tilt (-1.1826248e-06 -0.53140487 -3.9321054e-07) triclinic box = (-8.3231634 -7.4520478 -5.9726982) to (8.3231634 7.4520478 5.9726982) with tilt (-1.1826248e-06 -0.53140487 -3.9330891e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29222832 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020126676 estimated relative force accuracy = 6.0610887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.011626149 -3.8223152 -396.2149 1617.2967 1088.4837 0.05117967 -2455.9838 0.027175993 -88.144683 -391.0337 1596.1477 1074.2499 0.050510407 -2423.8675 0.02682062 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 759.78795357701665125 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 8.3252452077794814045 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 8.3252452077794814045 y final -7.4539117048255247866 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 8.3252452077794814045 y final -7.4539117048255247866 7.4539117048255247866 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 8.3252452077794814045 y final -7.4539117048255247866 7.4539117048255247866 z final -5.9741921466683782782 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 8.3252452077794814045 y final -7.4539117048255247866 7.4539117048255247866 z final -5.9741921466683782782 5.9741921466683782782 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 8.3252452077794814045 y final -7.4539117048255247866 7.4539117048255247866 z final -5.9741921466683782782 5.9741921466683782782 xy final -1.182920634560293267e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 8.3252452077794814045 y final -7.4539117048255247866 7.4539117048255247866 z final -5.9741921466683782782 5.9741921466683782782 xy final -1.182920634560293267e-06 xz final -0.53153778873536827732 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 8.3252452077794814045 y final -7.4539117048255247866 7.4539117048255247866 z final -5.9741921466683782782 5.9741921466683782782 xy final -1.182920634560293267e-06 xz final -0.53153778873536827732 yz final -3.9340728797854516768e-07 remap Changing box ... triclinic box = (-8.3252452 -7.4520478 -5.9726982) to (8.3252452 7.4520478 5.9726982) with tilt (-1.1826248e-06 -0.53140487 -3.9330891e-07) triclinic box = (-8.3252452 -7.4539117 -5.9726982) to (8.3252452 7.4539117 5.9726982) with tilt (-1.1826248e-06 -0.53140487 -3.9330891e-07) triclinic box = (-8.3252452 -7.4539117 -5.9741921) to (8.3252452 7.4539117 5.9741921) with tilt (-1.1826248e-06 -0.53140487 -3.9330891e-07) triclinic box = (-8.3252452 -7.4539117 -5.9741921) to (8.3252452 7.4539117 5.9741921) with tilt (-1.1829206e-06 -0.53140487 -3.9330891e-07) triclinic box = (-8.3252452 -7.4539117 -5.9741921) to (8.3252452 7.4539117 5.9741921) with tilt (-1.1829206e-06 -0.53153779 -3.9330891e-07) triclinic box = (-8.3252452 -7.4539117 -5.9741921) to (8.3252452 7.4539117 5.9741921) with tilt (-1.1829206e-06 -0.53153779 -3.9340729e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29221608 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020140309 estimated relative force accuracy = 6.0651941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.005833253 -3.822313 -1149.3963 865.41847 335.64078 0.050889189 -2456.9814 0.027975064 -88.144633 -1134.366 854.10162 331.25169 0.050223724 -2424.8521 0.027609242 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16.995783439719414076 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3273270395393659271 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3273270395393659271 8.3273270395393659271 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3273270395393659271 8.3273270395393659271 y final -7.4557756487377089272 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3273270395393659271 8.3273270395393659271 y final -7.4557756487377089272 7.4557756487377089272 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3273270395393659271 8.3273270395393659271 y final -7.4557756487377089272 7.4557756487377089272 z final -5.9756860681854240269 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3273270395393659271 8.3273270395393659271 y final -7.4557756487377089272 7.4557756487377089272 z final -5.9756860681854240269 5.9756860681854240269 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3273270395393659271 8.3273270395393659271 y final -7.4557756487377089272 7.4557756487377089272 z final -5.9756860681854240269 5.9756860681854240269 xy final -1.1832164386699607884e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3273270395393659271 8.3273270395393659271 y final -7.4557756487377089272 7.4557756487377089272 z final -5.9756860681854240269 5.9756860681854240269 xy final -1.1832164386699607884e-06 xz final -0.53167070641197122782 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3273270395393659271 8.3273270395393659271 y final -7.4557756487377089272 7.4557756487377089272 z final -5.9756860681854240269 5.9756860681854240269 xy final -1.1832164386699607884e-06 xz final -0.53167070641197122782 yz final -3.9350566439464379597e-07 remap Changing box ... triclinic box = (-8.327327 -7.4539117 -5.9741921) to (8.327327 7.4539117 5.9741921) with tilt (-1.1829206e-06 -0.53153779 -3.9340729e-07) triclinic box = (-8.327327 -7.4557756 -5.9741921) to (8.327327 7.4557756 5.9741921) with tilt (-1.1829206e-06 -0.53153779 -3.9340729e-07) triclinic box = (-8.327327 -7.4557756 -5.9756861) to (8.327327 7.4557756 5.9756861) with tilt (-1.1829206e-06 -0.53153779 -3.9340729e-07) triclinic box = (-8.327327 -7.4557756 -5.9756861) to (8.327327 7.4557756 5.9756861) with tilt (-1.1832164e-06 -0.53153779 -3.9340729e-07) triclinic box = (-8.327327 -7.4557756 -5.9756861) to (8.327327 7.4557756 5.9756861) with tilt (-1.1832164e-06 -0.53167071 -3.9340729e-07) triclinic box = (-8.327327 -7.4557756 -5.9756861) to (8.327327 7.4557756 5.9756861) with tilt (-1.1832164e-06 -0.53167071 -3.9350566e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220385 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020153949 estimated relative force accuracy = 6.069302e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.00081162551 -3.8223104 -1903.2667 113.3631 -417.3583 0.050475956 -2458.4218 0.02697773 -88.144572 -1878.3782 111.88068 -411.90062 0.049815895 -2426.2737 0.026624949 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3294088712992522261 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3294088712992522261 8.3294088712992522261 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3294088712992522261 8.3294088712992522261 y final -7.4576395926498939559 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3294088712992522261 8.3294088712992522261 y final -7.4576395926498939559 7.4576395926498939559 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3294088712992522261 8.3294088712992522261 y final -7.4576395926498939559 7.4576395926498939559 z final -5.9771799897024706638 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3294088712992522261 8.3294088712992522261 y final -7.4576395926498939559 7.4576395926498939559 z final -5.9771799897024706638 5.9771799897024706638 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3294088712992522261 8.3294088712992522261 y final -7.4576395926498939559 7.4576395926498939559 z final -5.9771799897024706638 5.9771799897024706638 xy final -1.1835122427796283098e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3294088712992522261 8.3294088712992522261 y final -7.4576395926498939559 7.4576395926498939559 z final -5.9771799897024706638 5.9771799897024706638 xy final -1.1835122427796283098e-06 xz final -0.53180362408857428935 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3294088712992522261 8.3294088712992522261 y final -7.4576395926498939559 7.4576395926498939559 z final -5.9771799897024706638 5.9771799897024706638 xy final -1.1835122427796283098e-06 xz final -0.53180362408857428935 yz final -3.9360404081074247719e-07 remap Changing box ... triclinic box = (-8.3294089 -7.4557756 -5.9756861) to (8.3294089 7.4557756 5.9756861) with tilt (-1.1832164e-06 -0.53167071 -3.9350566e-07) triclinic box = (-8.3294089 -7.4576396 -5.9756861) to (8.3294089 7.4576396 5.9756861) with tilt (-1.1832164e-06 -0.53167071 -3.9350566e-07) triclinic box = (-8.3294089 -7.4576396 -5.97718) to (8.3294089 7.4576396 5.97718) with tilt (-1.1832164e-06 -0.53167071 -3.9350566e-07) triclinic box = (-8.3294089 -7.4576396 -5.97718) to (8.3294089 7.4576396 5.97718) with tilt (-1.1835122e-06 -0.53167071 -3.9350566e-07) triclinic box = (-8.3294089 -7.4576396 -5.97718) to (8.3294089 7.4576396 5.97718) with tilt (-1.1835122e-06 -0.53180362 -3.9350566e-07) triclinic box = (-8.3294089 -7.4576396 -5.97718) to (8.3294089 7.4576396 5.97718) with tilt (-1.1835122e-06 -0.53180362 -3.9360404e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29219161 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020167598 estimated relative force accuracy = 6.0734123e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.0057556603 -3.8223035 -2656.3847 -638.25518 -1169.5935 0.050119544 -2459.8755 0.027330752 -88.144414 -2621.6478 -629.90889 -1154.299 0.049464144 -2427.7083 0.026973356 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3314907030591349724 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3314907030591349724 8.3314907030591349724 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3314907030591349724 8.3314907030591349724 y final -7.4595035365620772083 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3314907030591349724 8.3314907030591349724 y final -7.4595035365620772083 7.4595035365620772083 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3314907030591349724 8.3314907030591349724 y final -7.4595035365620772083 7.4595035365620772083 z final -5.9786739112195164125 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3314907030591349724 8.3314907030591349724 y final -7.4595035365620772083 7.4595035365620772083 z final -5.9786739112195164125 5.9786739112195164125 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3314907030591349724 8.3314907030591349724 y final -7.4595035365620772083 7.4595035365620772083 z final -5.9786739112195164125 5.9786739112195164125 xy final -1.1838080468892956195e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3314907030591349724 8.3314907030591349724 y final -7.4595035365620772083 7.4595035365620772083 z final -5.9786739112195164125 5.9786739112195164125 xy final -1.1838080468892956195e-06 xz final -0.53193654176517712884 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3314907030591349724 8.3314907030591349724 y final -7.4595035365620772083 7.4595035365620772083 z final -5.9786739112195164125 5.9786739112195164125 xy final -1.1838080468892956195e-06 xz final -0.53193654176517712884 yz final -3.9370241722684110548e-07 remap Changing box ... triclinic box = (-8.3314907 -7.4576396 -5.97718) to (8.3314907 7.4576396 5.97718) with tilt (-1.1835122e-06 -0.53180362 -3.9360404e-07) triclinic box = (-8.3314907 -7.4595035 -5.97718) to (8.3314907 7.4595035 5.97718) with tilt (-1.1835122e-06 -0.53180362 -3.9360404e-07) triclinic box = (-8.3314907 -7.4595035 -5.9786739) to (8.3314907 7.4595035 5.9786739) with tilt (-1.1835122e-06 -0.53180362 -3.9360404e-07) triclinic box = (-8.3314907 -7.4595035 -5.9786739) to (8.3314907 7.4595035 5.9786739) with tilt (-1.183808e-06 -0.53180362 -3.9360404e-07) triclinic box = (-8.3314907 -7.4595035 -5.9786739) to (8.3314907 7.4595035 5.9786739) with tilt (-1.183808e-06 -0.53193654 -3.9360404e-07) triclinic box = (-8.3314907 -7.4595035 -5.9786739) to (8.3314907 7.4595035 5.9786739) with tilt (-1.183808e-06 -0.53193654 -3.9370242e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29217937 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020181255 estimated relative force accuracy = 6.077525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.011549665 -3.8222906 -3408.4939 -1388.9342 -1920.8796 0.050253934 -2461.2342 0.027166692 -88.144115 -3363.922 -1370.7715 -1895.7607 0.049596777 -2429.0493 0.02681144 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3335725348190212713 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3335725348190212713 8.3335725348190212713 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3335725348190212713 8.3335725348190212713 y final -7.4613674804742622371 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3335725348190212713 8.3335725348190212713 y final -7.4613674804742622371 7.4613674804742622371 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3335725348190212713 8.3335725348190212713 y final -7.4613674804742622371 7.4613674804742622371 z final -5.9801678327365630494 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3335725348190212713 8.3335725348190212713 y final -7.4613674804742622371 7.4613674804742622371 z final -5.9801678327365630494 5.9801678327365630494 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3335725348190212713 8.3335725348190212713 y final -7.4613674804742622371 7.4613674804742622371 z final -5.9801678327365630494 5.9801678327365630494 xy final -1.1841038509989633527e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3335725348190212713 8.3335725348190212713 y final -7.4613674804742622371 7.4613674804742622371 z final -5.9801678327365630494 5.9801678327365630494 xy final -1.1841038509989633527e-06 xz final -0.53206945944178019037 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3335725348190212713 8.3335725348190212713 y final -7.4613674804742622371 7.4613674804742622371 z final -5.9801678327365630494 5.9801678327365630494 xy final -1.1841038509989633527e-06 xz final -0.53206945944178019037 yz final -3.938007936429397867e-07 remap Changing box ... triclinic box = (-8.3335725 -7.4595035 -5.9786739) to (8.3335725 7.4595035 5.9786739) with tilt (-1.183808e-06 -0.53193654 -3.9370242e-07) triclinic box = (-8.3335725 -7.4613675 -5.9786739) to (8.3335725 7.4613675 5.9786739) with tilt (-1.183808e-06 -0.53193654 -3.9370242e-07) triclinic box = (-8.3335725 -7.4613675 -5.9801678) to (8.3335725 7.4613675 5.9801678) with tilt (-1.183808e-06 -0.53193654 -3.9370242e-07) triclinic box = (-8.3335725 -7.4613675 -5.9801678) to (8.3335725 7.4613675 5.9801678) with tilt (-1.1841039e-06 -0.53193654 -3.9370242e-07) triclinic box = (-8.3335725 -7.4613675 -5.9801678) to (8.3335725 7.4613675 5.9801678) with tilt (-1.1841039e-06 -0.53206946 -3.9370242e-07) triclinic box = (-8.3335725 -7.4613675 -5.9801678) to (8.3335725 7.4613675 5.9801678) with tilt (-1.1841039e-06 -0.53206946 -3.9380079e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216714 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002019492 estimated relative force accuracy = 6.0816402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.01734549 -3.8222735 -4160.1458 -2138.8955 -2671.6677 0.051216785 -2462.6645 0.02764212 -88.143721 -4105.7446 -2110.9257 -2636.731 0.050547037 -2430.4609 0.027280651 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3356543665789040176 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3356543665789040176 8.3356543665789040176 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3356543665789040176 8.3356543665789040176 y final -7.4632314243864454895 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3356543665789040176 8.3356543665789040176 y final -7.4632314243864454895 7.4632314243864454895 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3356543665789040176 8.3356543665789040176 y final -7.4632314243864454895 7.4632314243864454895 z final -5.9816617542536087981 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3356543665789040176 8.3356543665789040176 y final -7.4632314243864454895 7.4632314243864454895 z final -5.9816617542536087981 5.9816617542536087981 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3356543665789040176 8.3356543665789040176 y final -7.4632314243864454895 7.4632314243864454895 z final -5.9816617542536087981 5.9816617542536087981 xy final -1.1843996551086306624e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3356543665789040176 8.3356543665789040176 y final -7.4632314243864454895 7.4632314243864454895 z final -5.9816617542536087981 5.9816617542536087981 xy final -1.1843996551086306624e-06 xz final -0.53220237711838314087 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3356543665789040176 8.3356543665789040176 y final -7.4632314243864454895 7.4632314243864454895 z final -5.9816617542536087981 5.9816617542536087981 xy final -1.1843996551086306624e-06 xz final -0.53220237711838314087 yz final -3.9389917005903841499e-07 remap Changing box ... triclinic box = (-8.3356544 -7.4613675 -5.9801678) to (8.3356544 7.4613675 5.9801678) with tilt (-1.1841039e-06 -0.53206946 -3.9380079e-07) triclinic box = (-8.3356544 -7.4632314 -5.9801678) to (8.3356544 7.4632314 5.9801678) with tilt (-1.1841039e-06 -0.53206946 -3.9380079e-07) triclinic box = (-8.3356544 -7.4632314 -5.9816618) to (8.3356544 7.4632314 5.9816618) with tilt (-1.1841039e-06 -0.53206946 -3.9380079e-07) triclinic box = (-8.3356544 -7.4632314 -5.9816618) to (8.3356544 7.4632314 5.9816618) with tilt (-1.1843997e-06 -0.53206946 -3.9380079e-07) triclinic box = (-8.3356544 -7.4632314 -5.9816618) to (8.3356544 7.4632314 5.9816618) with tilt (-1.1843997e-06 -0.53220238 -3.9380079e-07) triclinic box = (-8.3356544 -7.4632314 -5.9816618) to (8.3356544 7.4632314 5.9816618) with tilt (-1.1843997e-06 -0.53220238 -3.9389917e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2921549 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020208593 estimated relative force accuracy = 6.0857579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.02314071 -3.8222517 -4911.043 -2888.1574 -3421.671 0.049989071 -2464.1404 0.026677605 -88.143219 -4846.8226 -2850.3897 -3376.9267 0.049335377 -2431.9175 0.026328749 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3377361983387903166 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3377361983387903166 8.3377361983387903166 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3377361983387903166 8.3377361983387903166 y final -7.4650953682986305182 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3377361983387903166 8.3377361983387903166 y final -7.4650953682986305182 7.4650953682986305182 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3377361983387903166 8.3377361983387903166 y final -7.4650953682986305182 7.4650953682986305182 z final -5.983155675770655435 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3377361983387903166 8.3377361983387903166 y final -7.4650953682986305182 7.4650953682986305182 z final -5.983155675770655435 5.983155675770655435 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3377361983387903166 8.3377361983387903166 y final -7.4650953682986305182 7.4650953682986305182 z final -5.983155675770655435 5.983155675770655435 xy final -1.1846954592182981838e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3377361983387903166 8.3377361983387903166 y final -7.4650953682986305182 7.4650953682986305182 z final -5.983155675770655435 5.983155675770655435 xy final -1.1846954592182981838e-06 xz final -0.5323352947949862024 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3377361983387903166 8.3377361983387903166 y final -7.4650953682986305182 7.4650953682986305182 z final -5.983155675770655435 5.983155675770655435 xy final -1.1846954592182981838e-06 xz final -0.5323352947949862024 yz final -3.9399754647513709621e-07 remap Changing box ... triclinic box = (-8.3377362 -7.4632314 -5.9816618) to (8.3377362 7.4632314 5.9816618) with tilt (-1.1843997e-06 -0.53220238 -3.9389917e-07) triclinic box = (-8.3377362 -7.4650954 -5.9816618) to (8.3377362 7.4650954 5.9816618) with tilt (-1.1843997e-06 -0.53220238 -3.9389917e-07) triclinic box = (-8.3377362 -7.4650954 -5.9831557) to (8.3377362 7.4650954 5.9831557) with tilt (-1.1843997e-06 -0.53220238 -3.9389917e-07) triclinic box = (-8.3377362 -7.4650954 -5.9831557) to (8.3377362 7.4650954 5.9831557) with tilt (-1.1846955e-06 -0.53220238 -3.9389917e-07) triclinic box = (-8.3377362 -7.4650954 -5.9831557) to (8.3377362 7.4650954 5.9831557) with tilt (-1.1846955e-06 -0.53233529 -3.9389917e-07) triclinic box = (-8.3377362 -7.4650954 -5.9831557) to (8.3377362 7.4650954 5.9831557) with tilt (-1.1846955e-06 -0.53233529 -3.9399755e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29214267 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020222275 estimated relative force accuracy = 6.089878e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.028936746 -3.8222253 -5661.277 -3636.7067 -4171.0111 0.050830561 -2465.6091 0.026610884 -88.14261 -5587.246 -3589.1505 -4116.4679 0.050165863 -2433.367 0.026262901 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3398180300986748392 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3398180300986748392 8.3398180300986748392 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3398180300986748392 8.3398180300986748392 y final -7.466959312210815547 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3398180300986748392 8.3398180300986748392 y final -7.466959312210815547 7.466959312210815547 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3398180300986748392 8.3398180300986748392 y final -7.466959312210815547 7.466959312210815547 z final -5.9846495972877020719 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3398180300986748392 8.3398180300986748392 y final -7.466959312210815547 7.466959312210815547 z final -5.9846495972877020719 5.9846495972877020719 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3398180300986748392 8.3398180300986748392 y final -7.466959312210815547 7.466959312210815547 z final -5.9846495972877020719 5.9846495972877020719 xy final -1.1849912633279657052e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3398180300986748392 8.3398180300986748392 y final -7.466959312210815547 7.466959312210815547 z final -5.9846495972877020719 5.9846495972877020719 xy final -1.1849912633279657052e-06 xz final -0.53246821247158926393 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3398180300986748392 8.3398180300986748392 y final -7.466959312210815547 7.466959312210815547 z final -5.9846495972877020719 5.9846495972877020719 xy final -1.1849912633279657052e-06 xz final -0.53246821247158926393 yz final -3.9409592289123577744e-07 remap Changing box ... triclinic box = (-8.339818 -7.4650954 -5.9831557) to (8.339818 7.4650954 5.9831557) with tilt (-1.1846955e-06 -0.53233529 -3.9399755e-07) triclinic box = (-8.339818 -7.4669593 -5.9831557) to (8.339818 7.4669593 5.9831557) with tilt (-1.1846955e-06 -0.53233529 -3.9399755e-07) triclinic box = (-8.339818 -7.4669593 -5.9846496) to (8.339818 7.4669593 5.9846496) with tilt (-1.1846955e-06 -0.53233529 -3.9399755e-07) triclinic box = (-8.339818 -7.4669593 -5.9846496) to (8.339818 7.4669593 5.9846496) with tilt (-1.1849913e-06 -0.53233529 -3.9399755e-07) triclinic box = (-8.339818 -7.4669593 -5.9846496) to (8.339818 7.4669593 5.9846496) with tilt (-1.1849913e-06 -0.53246821 -3.9399755e-07) triclinic box = (-8.339818 -7.4669593 -5.9846496) to (8.339818 7.4669593 5.9846496) with tilt (-1.1849913e-06 -0.53246821 -3.9409592e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213044 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020235964 estimated relative force accuracy = 6.0940006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.034729957 -3.822166 -6405.2929 -4376.1742 -4916.5785 0.051407623 -2463.0623 0.026487566 -88.141242 -6321.5326 -4318.9481 -4852.2857 0.05073538 -2430.8535 0.026141195 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418998618585593618 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418998618585593618 8.3418998618585593618 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418998618585593618 8.3418998618585593618 y final -7.4688232561229996875 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418998618585593618 8.3418998618585593618 y final -7.4688232561229996875 7.4688232561229996875 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418998618585593618 8.3418998618585593618 y final -7.4688232561229996875 7.4688232561229996875 z final -5.9861435188047478206 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418998618585593618 8.3418998618585593618 y final -7.4688232561229996875 7.4688232561229996875 z final -5.9861435188047478206 5.9861435188047478206 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418998618585593618 8.3418998618585593618 y final -7.4688232561229996875 7.4688232561229996875 z final -5.9861435188047478206 5.9861435188047478206 xy final -1.1852870674376332267e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418998618585593618 8.3418998618585593618 y final -7.4688232561229996875 7.4688232561229996875 z final -5.9861435188047478206 5.9861435188047478206 xy final -1.1852870674376332267e-06 xz final -0.53260113014819210342 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418998618585593618 8.3418998618585593618 y final -7.4688232561229996875 7.4688232561229996875 z final -5.9861435188047478206 5.9861435188047478206 xy final -1.1852870674376332267e-06 xz final -0.53260113014819210342 yz final -3.9419429930733440572e-07 remap Changing box ... triclinic box = (-8.3418999 -7.4669593 -5.9846496) to (8.3418999 7.4669593 5.9846496) with tilt (-1.1849913e-06 -0.53246821 -3.9409592e-07) triclinic box = (-8.3418999 -7.4688233 -5.9846496) to (8.3418999 7.4688233 5.9846496) with tilt (-1.1849913e-06 -0.53246821 -3.9409592e-07) triclinic box = (-8.3418999 -7.4688233 -5.9861435) to (8.3418999 7.4688233 5.9861435) with tilt (-1.1849913e-06 -0.53246821 -3.9409592e-07) triclinic box = (-8.3418999 -7.4688233 -5.9861435) to (8.3418999 7.4688233 5.9861435) with tilt (-1.1852871e-06 -0.53246821 -3.9409592e-07) triclinic box = (-8.3418999 -7.4688233 -5.9861435) to (8.3418999 7.4688233 5.9861435) with tilt (-1.1852871e-06 -0.53260113 -3.9409592e-07) triclinic box = (-8.3418999 -7.4688233 -5.9861435) to (8.3418999 7.4688233 5.9861435) with tilt (-1.1852871e-06 -0.53260113 -3.941943e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2921182 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020249662 estimated relative force accuracy = 6.0981256e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.040527754 -3.8221195 -7150.666 -5122.8132 -5661.9385 0.052281784 -2463.0913 0.027807708 -88.140171 -7057.1587 -5055.8236 -5587.8988 0.051598109 -2430.8821 0.027444074 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3439816936184438845 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3439816936184438845 8.3439816936184438845 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3439816936184438845 8.3439816936184438845 y final -7.4706872000351847163 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3439816936184438845 8.3439816936184438845 y final -7.4706872000351847163 7.4706872000351847163 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3439816936184438845 8.3439816936184438845 y final -7.4706872000351847163 7.4706872000351847163 z final -5.9876374403217944575 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3439816936184438845 8.3439816936184438845 y final -7.4706872000351847163 7.4706872000351847163 z final -5.9876374403217944575 5.9876374403217944575 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3439816936184438845 8.3439816936184438845 y final -7.4706872000351847163 7.4706872000351847163 z final -5.9876374403217944575 5.9876374403217944575 xy final -1.1855828715473007481e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3439816936184438845 8.3439816936184438845 y final -7.4706872000351847163 7.4706872000351847163 z final -5.9876374403217944575 5.9876374403217944575 xy final -1.1855828715473007481e-06 xz final -0.53273404782479516495 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3439816936184438845 8.3439816936184438845 y final -7.4706872000351847163 7.4706872000351847163 z final -5.9876374403217944575 5.9876374403217944575 xy final -1.1855828715473007481e-06 xz final -0.53273404782479516495 yz final -3.9429267572343308695e-07 remap Changing box ... triclinic box = (-8.3439817 -7.4688233 -5.9861435) to (8.3439817 7.4688233 5.9861435) with tilt (-1.1852871e-06 -0.53260113 -3.941943e-07) triclinic box = (-8.3439817 -7.4706872 -5.9861435) to (8.3439817 7.4706872 5.9861435) with tilt (-1.1852871e-06 -0.53260113 -3.941943e-07) triclinic box = (-8.3439817 -7.4706872 -5.9876374) to (8.3439817 7.4706872 5.9876374) with tilt (-1.1852871e-06 -0.53260113 -3.941943e-07) triclinic box = (-8.3439817 -7.4706872 -5.9876374) to (8.3439817 7.4706872 5.9876374) with tilt (-1.1855829e-06 -0.53260113 -3.941943e-07) triclinic box = (-8.3439817 -7.4706872 -5.9876374) to (8.3439817 7.4706872 5.9876374) with tilt (-1.1855829e-06 -0.53273405 -3.941943e-07) triclinic box = (-8.3439817 -7.4706872 -5.9876374) to (8.3439817 7.4706872 5.9876374) with tilt (-1.1855829e-06 -0.53273405 -3.9429268e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210597 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020263368 estimated relative force accuracy = 6.1022531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.046324492 -3.822079 -7898.7675 -5869.2013 -6409.1476 0.051180377 -2464.5625 0.027523932 -88.139235 -7795.4774 -5792.4513 -6325.3368 0.050511105 -2432.3341 0.027164009 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3460635253783301835 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3460635253783301835 8.3460635253783301835 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3460635253783301835 8.3460635253783301835 y final -7.472551143947369745 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3460635253783301835 8.3460635253783301835 y final -7.472551143947369745 7.472551143947369745 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3460635253783301835 8.3460635253783301835 y final -7.472551143947369745 7.472551143947369745 z final -5.9891313618388419826 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3460635253783301835 8.3460635253783301835 y final -7.472551143947369745 7.472551143947369745 z final -5.9891313618388419826 5.9891313618388419826 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3460635253783301835 8.3460635253783301835 y final -7.472551143947369745 7.472551143947369745 z final -5.9891313618388419826 5.9891313618388419826 xy final -1.1858786756569682695e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3460635253783301835 8.3460635253783301835 y final -7.472551143947369745 7.472551143947369745 z final -5.9891313618388419826 5.9891313618388419826 xy final -1.1858786756569682695e-06 xz final -0.53286696550139822648 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3460635253783301835 8.3460635253783301835 y final -7.472551143947369745 7.472551143947369745 z final -5.9891313618388419826 5.9891313618388419826 xy final -1.1858786756569682695e-06 xz final -0.53286696550139822648 yz final -3.9439105213953176817e-07 remap Changing box ... triclinic box = (-8.3460635 -7.4706872 -5.9876374) to (8.3460635 7.4706872 5.9876374) with tilt (-1.1855829e-06 -0.53273405 -3.9429268e-07) triclinic box = (-8.3460635 -7.4725511 -5.9876374) to (8.3460635 7.4725511 5.9876374) with tilt (-1.1855829e-06 -0.53273405 -3.9429268e-07) triclinic box = (-8.3460635 -7.4725511 -5.9891314) to (8.3460635 7.4725511 5.9891314) with tilt (-1.1855829e-06 -0.53273405 -3.9429268e-07) triclinic box = (-8.3460635 -7.4725511 -5.9891314) to (8.3460635 7.4725511 5.9891314) with tilt (-1.1858787e-06 -0.53273405 -3.9429268e-07) triclinic box = (-8.3460635 -7.4725511 -5.9891314) to (8.3460635 7.4725511 5.9891314) with tilt (-1.1858787e-06 -0.53286697 -3.9429268e-07) triclinic box = (-8.3460635 -7.4725511 -5.9891314) to (8.3460635 7.4725511 5.9891314) with tilt (-1.1858787e-06 -0.53286697 -3.9439105e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209374 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020277082 estimated relative force accuracy = 6.106383e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.052116342 -3.8220274 -8644.3171 -6614.6779 -7153.6492 0.050986339 -2466.2936 0.027830077 -88.138046 -8531.2777 -6528.1796 -7060.1028 0.050319604 -2434.0425 0.027466151 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3481453571382147061 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3481453571382147061 8.3481453571382147061 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3481453571382147061 8.3481453571382147061 y final -7.4744150878595529974 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3481453571382147061 8.3481453571382147061 y final -7.4744150878595529974 7.4744150878595529974 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3481453571382147061 8.3481453571382147061 y final -7.4744150878595529974 7.4744150878595529974 z final -5.9906252833558868431 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3481453571382147061 8.3481453571382147061 y final -7.4744150878595529974 7.4744150878595529974 z final -5.9906252833558868431 5.9906252833558868431 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3481453571382147061 8.3481453571382147061 y final -7.4744150878595529974 7.4744150878595529974 z final -5.9906252833558868431 5.9906252833558868431 xy final -1.1861744797666355792e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3481453571382147061 8.3481453571382147061 y final -7.4744150878595529974 7.4744150878595529974 z final -5.9906252833558868431 5.9906252833558868431 xy final -1.1861744797666355792e-06 xz final -0.53299988317800117699 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3481453571382147061 8.3481453571382147061 y final -7.4744150878595529974 7.4744150878595529974 z final -5.9906252833558868431 5.9906252833558868431 xy final -1.1861744797666355792e-06 xz final -0.53299988317800117699 yz final -3.9448942855563039646e-07 remap Changing box ... triclinic box = (-8.3481454 -7.4725511 -5.9891314) to (8.3481454 7.4725511 5.9891314) with tilt (-1.1858787e-06 -0.53286697 -3.9439105e-07) triclinic box = (-8.3481454 -7.4744151 -5.9891314) to (8.3481454 7.4744151 5.9891314) with tilt (-1.1858787e-06 -0.53286697 -3.9439105e-07) triclinic box = (-8.3481454 -7.4744151 -5.9906253) to (8.3481454 7.4744151 5.9906253) with tilt (-1.1858787e-06 -0.53286697 -3.9439105e-07) triclinic box = (-8.3481454 -7.4744151 -5.9906253) to (8.3481454 7.4744151 5.9906253) with tilt (-1.1861745e-06 -0.53286697 -3.9439105e-07) triclinic box = (-8.3481454 -7.4744151 -5.9906253) to (8.3481454 7.4744151 5.9906253) with tilt (-1.1861745e-06 -0.53299988 -3.9439105e-07) triclinic box = (-8.3481454 -7.4744151 -5.9906253) to (8.3481454 7.4744151 5.9906253) with tilt (-1.1861745e-06 -0.53299988 -3.9448943e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208151 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020290804 estimated relative force accuracy = 6.1105154e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.057919236 -3.8219739 -9389.6823 -7359.4599 -7898.2289 0.05183039 -2467.5867 0.029178088 -88.136812 -9266.896 -7263.2222 -7794.9458 0.051152618 -2435.3187 0.028796534 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3502271888980992287 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3502271888980992287 8.3502271888980992287 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3502271888980992287 8.3502271888980992287 y final -7.4762790317717380262 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3502271888980992287 8.3502271888980992287 y final -7.4762790317717380262 7.4762790317717380262 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3502271888980992287 8.3502271888980992287 y final -7.4762790317717380262 7.4762790317717380262 z final -5.9921192048729343682 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3502271888980992287 8.3502271888980992287 y final -7.4762790317717380262 7.4762790317717380262 z final -5.9921192048729343682 5.9921192048729343682 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3502271888980992287 8.3502271888980992287 y final -7.4762790317717380262 7.4762790317717380262 z final -5.9921192048729343682 5.9921192048729343682 xy final -1.1864702838763033124e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3502271888980992287 8.3502271888980992287 y final -7.4762790317717380262 7.4762790317717380262 z final -5.9921192048729343682 5.9921192048729343682 xy final -1.1864702838763033124e-06 xz final -0.53313280085460412749 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3502271888980992287 8.3502271888980992287 y final -7.4762790317717380262 7.4762790317717380262 z final -5.9921192048729343682 5.9921192048729343682 xy final -1.1864702838763033124e-06 xz final -0.53313280085460412749 yz final -3.9458780497172907768e-07 remap Changing box ... triclinic box = (-8.3502272 -7.4744151 -5.9906253) to (8.3502272 7.4744151 5.9906253) with tilt (-1.1861745e-06 -0.53299988 -3.9448943e-07) triclinic box = (-8.3502272 -7.476279 -5.9906253) to (8.3502272 7.476279 5.9906253) with tilt (-1.1861745e-06 -0.53299988 -3.9448943e-07) triclinic box = (-8.3502272 -7.476279 -5.9921192) to (8.3502272 7.476279 5.9921192) with tilt (-1.1861745e-06 -0.53299988 -3.9448943e-07) triclinic box = (-8.3502272 -7.476279 -5.9921192) to (8.3502272 7.476279 5.9921192) with tilt (-1.1864703e-06 -0.53299988 -3.9448943e-07) triclinic box = (-8.3502272 -7.476279 -5.9921192) to (8.3502272 7.476279 5.9921192) with tilt (-1.1864703e-06 -0.5331328 -3.9448943e-07) triclinic box = (-8.3502272 -7.476279 -5.9921192) to (8.3502272 7.476279 5.9921192) with tilt (-1.1864703e-06 -0.5331328 -3.945878e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29206928 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020304534 estimated relative force accuracy = 6.1146502e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.063717092 -3.8219186 -10135.563 -8103.6843 -8643.2005 0.050126564 -2469.0844 0.027053083 -88.135537 -10003.023 -7997.7146 -8530.1757 0.049471072 -2436.7968 0.026699317 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3523090206579837513 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3523090206579837513 8.3523090206579837513 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3523090206579837513 8.3523090206579837513 y final -7.4781429756839212786 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3523090206579837513 8.3523090206579837513 y final -7.4781429756839212786 7.4781429756839212786 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3523090206579837513 8.3523090206579837513 y final -7.4781429756839212786 7.4781429756839212786 z final -5.9936131263899792287 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3523090206579837513 8.3523090206579837513 y final -7.4781429756839212786 7.4781429756839212786 z final -5.9936131263899792287 5.9936131263899792287 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3523090206579837513 8.3523090206579837513 y final -7.4781429756839212786 7.4781429756839212786 z final -5.9936131263899792287 5.9936131263899792287 xy final -1.1867660879859706221e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3523090206579837513 8.3523090206579837513 y final -7.4781429756839212786 7.4781429756839212786 z final -5.9936131263899792287 5.9936131263899792287 xy final -1.1867660879859706221e-06 xz final -0.533265718531207078 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3523090206579837513 8.3523090206579837513 y final -7.4781429756839212786 7.4781429756839212786 z final -5.9936131263899792287 5.9936131263899792287 xy final -1.1867660879859706221e-06 xz final -0.533265718531207078 yz final -3.9468618138782770597e-07 remap Changing box ... triclinic box = (-8.352309 -7.476279 -5.9921192) to (8.352309 7.476279 5.9921192) with tilt (-1.1864703e-06 -0.5331328 -3.945878e-07) triclinic box = (-8.352309 -7.478143 -5.9921192) to (8.352309 7.478143 5.9921192) with tilt (-1.1864703e-06 -0.5331328 -3.945878e-07) triclinic box = (-8.352309 -7.478143 -5.9936131) to (8.352309 7.478143 5.9936131) with tilt (-1.1864703e-06 -0.5331328 -3.945878e-07) triclinic box = (-8.352309 -7.478143 -5.9936131) to (8.352309 7.478143 5.9936131) with tilt (-1.1867661e-06 -0.5331328 -3.945878e-07) triclinic box = (-8.352309 -7.478143 -5.9936131) to (8.352309 7.478143 5.9936131) with tilt (-1.1867661e-06 -0.53326572 -3.945878e-07) triclinic box = (-8.352309 -7.478143 -5.9936131) to (8.352309 7.478143 5.9936131) with tilt (-1.1867661e-06 -0.53326572 -3.9468618e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205705 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020318273 estimated relative force accuracy = 6.1187875e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.069512218 -3.8218551 -10879.181 -8846.9947 -9386.5047 0.052308428 -2469.6044 0.027052929 -88.134072 -10736.916 -8731.3049 -9263.7599 0.051624404 -2437.31 0.026699165 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.354390852417868274 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.354390852417868274 8.354390852417868274 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.354390852417868274 8.354390852417868274 y final -7.4800069195961063073 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.354390852417868274 8.354390852417868274 y final -7.4800069195961063073 7.4800069195961063073 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.354390852417868274 8.354390852417868274 y final -7.4800069195961063073 7.4800069195961063073 z final -5.9951070479070267538 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.354390852417868274 8.354390852417868274 y final -7.4800069195961063073 7.4800069195961063073 z final -5.9951070479070267538 5.9951070479070267538 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.354390852417868274 8.354390852417868274 y final -7.4800069195961063073 7.4800069195961063073 z final -5.9951070479070267538 5.9951070479070267538 xy final -1.1870618920956381435e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.354390852417868274 8.354390852417868274 y final -7.4800069195961063073 7.4800069195961063073 z final -5.9951070479070267538 5.9951070479070267538 xy final -1.1870618920956381435e-06 xz final -0.53339863620781013953 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.354390852417868274 8.354390852417868274 y final -7.4800069195961063073 7.4800069195961063073 z final -5.9951070479070267538 5.9951070479070267538 xy final -1.1870618920956381435e-06 xz final -0.53339863620781013953 yz final -3.9478455780392638719e-07 remap Changing box ... triclinic box = (-8.3543909 -7.478143 -5.9936131) to (8.3543909 7.478143 5.9936131) with tilt (-1.1867661e-06 -0.53326572 -3.9468618e-07) triclinic box = (-8.3543909 -7.4800069 -5.9936131) to (8.3543909 7.4800069 5.9936131) with tilt (-1.1867661e-06 -0.53326572 -3.9468618e-07) triclinic box = (-8.3543909 -7.4800069 -5.995107) to (8.3543909 7.4800069 5.995107) with tilt (-1.1867661e-06 -0.53326572 -3.9468618e-07) triclinic box = (-8.3543909 -7.4800069 -5.995107) to (8.3543909 7.4800069 5.995107) with tilt (-1.1870619e-06 -0.53326572 -3.9468618e-07) triclinic box = (-8.3543909 -7.4800069 -5.995107) to (8.3543909 7.4800069 5.995107) with tilt (-1.1870619e-06 -0.53339864 -3.9468618e-07) triclinic box = (-8.3543909 -7.4800069 -5.995107) to (8.3543909 7.4800069 5.995107) with tilt (-1.1870619e-06 -0.53339864 -3.9478456e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204482 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002033202 estimated relative force accuracy = 6.1229273e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.075315371 -3.8217647 -11617.045 -9588.6696 -10121.629 0.050701501 -2474.1238 0.027836373 -88.131987 -11465.132 -9463.2811 -9989.2712 0.050038491 -2441.7703 0.027472364 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3564726841777545729 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3564726841777545729 8.3564726841777545729 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3564726841777545729 8.3564726841777545729 y final -7.4818708635082913361 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3564726841777545729 8.3564726841777545729 y final -7.4818708635082913361 7.4818708635082913361 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3564726841777545729 8.3564726841777545729 y final -7.4818708635082913361 7.4818708635082913361 z final -5.9966009694240733907 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3564726841777545729 8.3564726841777545729 y final -7.4818708635082913361 7.4818708635082913361 z final -5.9966009694240733907 5.9966009694240733907 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3564726841777545729 8.3564726841777545729 y final -7.4818708635082913361 7.4818708635082913361 z final -5.9966009694240733907 5.9966009694240733907 xy final -1.1873576962053056649e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3564726841777545729 8.3564726841777545729 y final -7.4818708635082913361 7.4818708635082913361 z final -5.9966009694240733907 5.9966009694240733907 xy final -1.1873576962053056649e-06 xz final -0.53353155388441320106 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3564726841777545729 8.3564726841777545729 y final -7.4818708635082913361 7.4818708635082913361 z final -5.9966009694240733907 5.9966009694240733907 xy final -1.1873576962053056649e-06 xz final -0.53353155388441320106 yz final -3.9488293422002506842e-07 remap Changing box ... triclinic box = (-8.3564727 -7.4800069 -5.995107) to (8.3564727 7.4800069 5.995107) with tilt (-1.1870619e-06 -0.53339864 -3.9478456e-07) triclinic box = (-8.3564727 -7.4818709 -5.995107) to (8.3564727 7.4818709 5.995107) with tilt (-1.1870619e-06 -0.53339864 -3.9478456e-07) triclinic box = (-8.3564727 -7.4818709 -5.996601) to (8.3564727 7.4818709 5.996601) with tilt (-1.1870619e-06 -0.53339864 -3.9478456e-07) triclinic box = (-8.3564727 -7.4818709 -5.996601) to (8.3564727 7.4818709 5.996601) with tilt (-1.1873577e-06 -0.53339864 -3.9478456e-07) triclinic box = (-8.3564727 -7.4818709 -5.996601) to (8.3564727 7.4818709 5.996601) with tilt (-1.1873577e-06 -0.53353155 -3.9478456e-07) triclinic box = (-8.3564727 -7.4818709 -5.996601) to (8.3564727 7.4818709 5.996601) with tilt (-1.1873577e-06 -0.53353155 -3.9488293e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203259 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020345774 estimated relative force accuracy = 6.1270695e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.08111475 -3.8216949 -12360.748 -10330.726 -10864.409 0.051993063 -2475.6453 0.027144396 -88.130378 -12199.11 -10195.634 -10722.338 0.051313163 -2443.2719 0.026789436 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3585545159376373192 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3585545159376373192 8.3585545159376373192 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3585545159376373192 8.3585545159376373192 y final -7.4837348074204745885 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3585545159376373192 8.3585545159376373192 y final -7.4837348074204745885 7.4837348074204745885 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3585545159376373192 8.3585545159376373192 y final -7.4837348074204745885 7.4837348074204745885 z final -5.9980948909411191394 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3585545159376373192 8.3585545159376373192 y final -7.4837348074204745885 7.4837348074204745885 z final -5.9980948909411191394 5.9980948909411191394 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3585545159376373192 8.3585545159376373192 y final -7.4837348074204745885 7.4837348074204745885 z final -5.9980948909411191394 5.9980948909411191394 xy final -1.1876535003149729746e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3585545159376373192 8.3585545159376373192 y final -7.4837348074204745885 7.4837348074204745885 z final -5.9980948909411191394 5.9980948909411191394 xy final -1.1876535003149729746e-06 xz final -0.53366447156101604055 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3585545159376373192 8.3585545159376373192 y final -7.4837348074204745885 7.4837348074204745885 z final -5.9980948909411191394 5.9980948909411191394 xy final -1.1876535003149729746e-06 xz final -0.53366447156101604055 yz final -3.949813106361236967e-07 remap Changing box ... triclinic box = (-8.3585545 -7.4818709 -5.996601) to (8.3585545 7.4818709 5.996601) with tilt (-1.1873577e-06 -0.53353155 -3.9488293e-07) triclinic box = (-8.3585545 -7.4837348 -5.996601) to (8.3585545 7.4837348 5.996601) with tilt (-1.1873577e-06 -0.53353155 -3.9488293e-07) triclinic box = (-8.3585545 -7.4837348 -5.9980949) to (8.3585545 7.4837348 5.9980949) with tilt (-1.1873577e-06 -0.53353155 -3.9488293e-07) triclinic box = (-8.3585545 -7.4837348 -5.9980949) to (8.3585545 7.4837348 5.9980949) with tilt (-1.1876535e-06 -0.53353155 -3.9488293e-07) triclinic box = (-8.3585545 -7.4837348 -5.9980949) to (8.3585545 7.4837348 5.9980949) with tilt (-1.1876535e-06 -0.53366447 -3.9488293e-07) triclinic box = (-8.3585545 -7.4837348 -5.9980949) to (8.3585545 7.4837348 5.9980949) with tilt (-1.1876535e-06 -0.53366447 -3.9498131e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29202036 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020359537 estimated relative force accuracy = 6.1312142e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.086915031 -3.8216187 -13103.443 -11071.963 -11606.124 0.052461975 -2477.2625 0.027760757 -88.128622 -12932.093 -10927.178 -11454.354 0.051775943 -2444.868 0.027397737 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3606363476975236182 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3606363476975236182 8.3606363476975236182 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3606363476975236182 8.3606363476975236182 y final -7.4855987513326596172 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3606363476975236182 8.3606363476975236182 y final -7.4855987513326596172 7.4855987513326596172 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3606363476975236182 8.3606363476975236182 y final -7.4855987513326596172 7.4855987513326596172 z final -5.9995888124581657763 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3606363476975236182 8.3606363476975236182 y final -7.4855987513326596172 7.4855987513326596172 z final -5.9995888124581657763 5.9995888124581657763 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3606363476975236182 8.3606363476975236182 y final -7.4855987513326596172 7.4855987513326596172 z final -5.9995888124581657763 5.9995888124581657763 xy final -1.1879493044246407078e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3606363476975236182 8.3606363476975236182 y final -7.4855987513326596172 7.4855987513326596172 z final -5.9995888124581657763 5.9995888124581657763 xy final -1.1879493044246407078e-06 xz final -0.53379738923761910208 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3606363476975236182 8.3606363476975236182 y final -7.4855987513326596172 7.4855987513326596172 z final -5.9995888124581657763 5.9995888124581657763 xy final -1.1879493044246407078e-06 xz final -0.53379738923761910208 yz final -3.9507968705222237793e-07 remap Changing box ... triclinic box = (-8.3606363 -7.4837348 -5.9980949) to (8.3606363 7.4837348 5.9980949) with tilt (-1.1876535e-06 -0.53366447 -3.9498131e-07) triclinic box = (-8.3606363 -7.4855988 -5.9980949) to (8.3606363 7.4855988 5.9980949) with tilt (-1.1876535e-06 -0.53366447 -3.9498131e-07) triclinic box = (-8.3606363 -7.4855988 -5.9995888) to (8.3606363 7.4855988 5.9995888) with tilt (-1.1876535e-06 -0.53366447 -3.9498131e-07) triclinic box = (-8.3606363 -7.4855988 -5.9995888) to (8.3606363 7.4855988 5.9995888) with tilt (-1.1879493e-06 -0.53366447 -3.9498131e-07) triclinic box = (-8.3606363 -7.4855988 -5.9995888) to (8.3606363 7.4855988 5.9995888) with tilt (-1.1879493e-06 -0.53379739 -3.9498131e-07) triclinic box = (-8.3606363 -7.4855988 -5.9995888) to (8.3606363 7.4855988 5.9995888) with tilt (-1.1879493e-06 -0.53379739 -3.9507969e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29200814 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020373308 estimated relative force accuracy = 6.1353613e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.092714349 -3.8215389 -13845.685 -11812.541 -12347.474 0.053016784 -2478.7321 0.028047112 -88.126782 -13664.628 -11658.072 -12186.009 0.052323497 -2446.3184 0.027680347 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3627181794574081408 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3627181794574081408 8.3627181794574081408 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3627181794574081408 8.3627181794574081408 y final -7.487462695244844646 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3627181794574081408 8.3627181794574081408 y final -7.487462695244844646 7.487462695244844646 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3627181794574081408 8.3627181794574081408 y final -7.487462695244844646 7.487462695244844646 z final -6.0010827339752124132 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3627181794574081408 8.3627181794574081408 y final -7.487462695244844646 7.487462695244844646 z final -6.0010827339752124132 6.0010827339752124132 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3627181794574081408 8.3627181794574081408 y final -7.487462695244844646 7.487462695244844646 z final -6.0010827339752124132 6.0010827339752124132 xy final -1.1882451085343082292e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3627181794574081408 8.3627181794574081408 y final -7.487462695244844646 7.487462695244844646 z final -6.0010827339752124132 6.0010827339752124132 xy final -1.1882451085343082292e-06 xz final -0.53393030691422216361 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3627181794574081408 8.3627181794574081408 y final -7.487462695244844646 7.487462695244844646 z final -6.0010827339752124132 6.0010827339752124132 xy final -1.1882451085343082292e-06 xz final -0.53393030691422216361 yz final -3.9517806346832105915e-07 remap Changing box ... triclinic box = (-8.3627182 -7.4855988 -5.9995888) to (8.3627182 7.4855988 5.9995888) with tilt (-1.1879493e-06 -0.53379739 -3.9507969e-07) triclinic box = (-8.3627182 -7.4874627 -5.9995888) to (8.3627182 7.4874627 5.9995888) with tilt (-1.1879493e-06 -0.53379739 -3.9507969e-07) triclinic box = (-8.3627182 -7.4874627 -6.0010827) to (8.3627182 7.4874627 6.0010827) with tilt (-1.1879493e-06 -0.53379739 -3.9507969e-07) triclinic box = (-8.3627182 -7.4874627 -6.0010827) to (8.3627182 7.4874627 6.0010827) with tilt (-1.1882451e-06 -0.53379739 -3.9507969e-07) triclinic box = (-8.3627182 -7.4874627 -6.0010827) to (8.3627182 7.4874627 6.0010827) with tilt (-1.1882451e-06 -0.53393031 -3.9507969e-07) triclinic box = (-8.3627182 -7.4874627 -6.0010827) to (8.3627182 7.4874627 6.0010827) with tilt (-1.1882451e-06 -0.53393031 -3.9517806e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199591 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020387088 estimated relative force accuracy = 6.1395109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.098514881 -3.8214542 -14587.183 -12552.33 -13088.074 0.051110144 -2480.2127 0.026862581 -88.124828 -14396.43 -12388.187 -12916.924 0.05044179 -2447.7796 0.026511306 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3648000112172926634 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3648000112172926634 8.3648000112172926634 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3648000112172926634 8.3648000112172926634 y final -7.4893266391570278984 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3648000112172926634 8.3648000112172926634 y final -7.4893266391570278984 7.4893266391570278984 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3648000112172926634 8.3648000112172926634 y final -7.4893266391570278984 7.4893266391570278984 z final -6.0025766554922581619 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3648000112172926634 8.3648000112172926634 y final -7.4893266391570278984 7.4893266391570278984 z final -6.0025766554922581619 6.0025766554922581619 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3648000112172926634 8.3648000112172926634 y final -7.4893266391570278984 7.4893266391570278984 z final -6.0025766554922581619 6.0025766554922581619 xy final -1.1885409126439755389e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3648000112172926634 8.3648000112172926634 y final -7.4893266391570278984 7.4893266391570278984 z final -6.0025766554922581619 6.0025766554922581619 xy final -1.1885409126439755389e-06 xz final -0.53406322459082511411 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3648000112172926634 8.3648000112172926634 y final -7.4893266391570278984 7.4893266391570278984 z final -6.0025766554922581619 6.0025766554922581619 xy final -1.1885409126439755389e-06 xz final -0.53406322459082511411 yz final -3.9527643988441968744e-07 remap Changing box ... triclinic box = (-8.3648 -7.4874627 -6.0010827) to (8.3648 7.4874627 6.0010827) with tilt (-1.1882451e-06 -0.53393031 -3.9517806e-07) triclinic box = (-8.3648 -7.4893266 -6.0010827) to (8.3648 7.4893266 6.0010827) with tilt (-1.1882451e-06 -0.53393031 -3.9517806e-07) triclinic box = (-8.3648 -7.4893266 -6.0025767) to (8.3648 7.4893266 6.0025767) with tilt (-1.1882451e-06 -0.53393031 -3.9517806e-07) triclinic box = (-8.3648 -7.4893266 -6.0025767) to (8.3648 7.4893266 6.0025767) with tilt (-1.1885409e-06 -0.53393031 -3.9517806e-07) triclinic box = (-8.3648 -7.4893266 -6.0025767) to (8.3648 7.4893266 6.0025767) with tilt (-1.1885409e-06 -0.53406322 -3.9517806e-07) triclinic box = (-8.3648 -7.4893266 -6.0025767) to (8.3648 7.4893266 6.0025767) with tilt (-1.1885409e-06 -0.53406322 -3.9527644e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28824308 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00028071123 estimated relative force accuracy = 8.4535353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18225 7200 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 13.98 | 13.98 | 13.98 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.10434464 -3.8213658 -15328.984 -13291.885 -13828.815 0.051603716 -2481.8992 0.02736964 -88.12279 -15128.531 -13118.071 -13647.979 0.050928908 -2449.4441 0.027011735 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668818429771789624 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668818429771789624 8.3668818429771789624 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668818429771789624 8.3668818429771789624 y final -7.4911905830692129271 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668818429771789624 8.3668818429771789624 y final -7.4911905830692129271 7.4911905830692129271 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668818429771789624 8.3668818429771789624 y final -7.4911905830692129271 7.4911905830692129271 z final -6.0040705770093047988 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668818429771789624 8.3668818429771789624 y final -7.4911905830692129271 7.4911905830692129271 z final -6.0040705770093047988 6.0040705770093047988 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668818429771789624 8.3668818429771789624 y final -7.4911905830692129271 7.4911905830692129271 z final -6.0040705770093047988 6.0040705770093047988 xy final -1.1888367167536430603e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668818429771789624 8.3668818429771789624 y final -7.4911905830692129271 7.4911905830692129271 z final -6.0040705770093047988 6.0040705770093047988 xy final -1.1888367167536430603e-06 xz final -0.53419614226742806462 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668818429771789624 8.3668818429771789624 y final -7.4911905830692129271 7.4911905830692129271 z final -6.0040705770093047988 6.0040705770093047988 xy final -1.1888367167536430603e-06 xz final -0.53419614226742806462 yz final -3.9537481630051836866e-07 remap Changing box ... triclinic box = (-8.3668818 -7.4893266 -6.0025767) to (8.3668818 7.4893266 6.0025767) with tilt (-1.1885409e-06 -0.53406322 -3.9527644e-07) triclinic box = (-8.3668818 -7.4911906 -6.0025767) to (8.3668818 7.4911906 6.0025767) with tilt (-1.1885409e-06 -0.53406322 -3.9527644e-07) triclinic box = (-8.3668818 -7.4911906 -6.0040706) to (8.3668818 7.4911906 6.0040706) with tilt (-1.1885409e-06 -0.53406322 -3.9527644e-07) triclinic box = (-8.3668818 -7.4911906 -6.0040706) to (8.3668818 7.4911906 6.0040706) with tilt (-1.1888367e-06 -0.53406322 -3.9527644e-07) triclinic box = (-8.3668818 -7.4911906 -6.0040706) to (8.3668818 7.4911906 6.0040706) with tilt (-1.1888367e-06 -0.53419614 -3.9527644e-07) triclinic box = (-8.3668818 -7.4911906 -6.0040706) to (8.3668818 7.4911906 6.0040706) with tilt (-1.1888367e-06 -0.53419614 -3.9537482e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197146 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020414671 estimated relative force accuracy = 6.1478175e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.1101205 -3.8212668 -16066.402 -14029.825 -14565.941 0.052656982 -2482.4441 0.028161293 -88.120507 -15856.306 -13846.361 -14375.466 0.0519684 -2449.9818 0.027793035 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689636747370617087 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689636747370617087 8.3689636747370617087 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689636747370617087 8.3689636747370617087 y final -7.4930545269813970677 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689636747370617087 8.3689636747370617087 y final -7.4930545269813970677 7.4930545269813970677 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689636747370617087 8.3689636747370617087 y final -7.4930545269813970677 7.4930545269813970677 z final -6.0055644985263505475 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689636747370617087 8.3689636747370617087 y final -7.4930545269813970677 7.4930545269813970677 z final -6.0055644985263505475 6.0055644985263505475 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689636747370617087 8.3689636747370617087 y final -7.4930545269813970677 7.4930545269813970677 z final -6.0055644985263505475 6.0055644985263505475 xy final -1.18913252086331037e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689636747370617087 8.3689636747370617087 y final -7.4930545269813970677 7.4930545269813970677 z final -6.0055644985263505475 6.0055644985263505475 xy final -1.18913252086331037e-06 xz final -0.53432905994403101513 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689636747370617087 8.3689636747370617087 y final -7.4930545269813970677 7.4930545269813970677 z final -6.0055644985263505475 6.0055644985263505475 xy final -1.18913252086331037e-06 xz final -0.53432905994403101513 yz final -3.9547319271661699695e-07 remap Changing box ... triclinic box = (-8.3689637 -7.4911906 -6.0040706) to (8.3689637 7.4911906 6.0040706) with tilt (-1.1888367e-06 -0.53419614 -3.9537482e-07) triclinic box = (-8.3689637 -7.4930545 -6.0040706) to (8.3689637 7.4930545 6.0040706) with tilt (-1.1888367e-06 -0.53419614 -3.9537482e-07) triclinic box = (-8.3689637 -7.4930545 -6.0055645) to (8.3689637 7.4930545 6.0055645) with tilt (-1.1888367e-06 -0.53419614 -3.9537482e-07) triclinic box = (-8.3689637 -7.4930545 -6.0055645) to (8.3689637 7.4930545 6.0055645) with tilt (-1.1891325e-06 -0.53419614 -3.9537482e-07) triclinic box = (-8.3689637 -7.4930545 -6.0055645) to (8.3689637 7.4930545 6.0055645) with tilt (-1.1891325e-06 -0.53432906 -3.9537482e-07) triclinic box = (-8.3689637 -7.4930545 -6.0055645) to (8.3689637 7.4930545 6.0055645) with tilt (-1.1891325e-06 -0.53432906 -3.9547319e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29195924 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020428475 estimated relative force accuracy = 6.1519744e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0.1159215 -3.8211642 -16804.488 -14766.953 -15303.668 0.051316163 -2483.0474 0.026614687 -88.118141 -16584.74 -14573.849 -15103.546 0.050645115 -2450.5772 0.026266654 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90288 ave 90288 max 90288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90288 Ave neighs/atom = 418 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 16.995783439719414076 found at scale 0.99975000000000002753 at step number -1 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 8.3252452077794814045 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 8.3252452077794814045 y final -7.4539117048255247866 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 8.3252452077794814045 y final -7.4539117048255247866 7.4539117048255247866 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 8.3252452077794814045 y final -7.4539117048255247866 7.4539117048255247866 z final -5.9741921466683782782 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 8.3252452077794814045 y final -7.4539117048255247866 7.4539117048255247866 z final -5.9741921466683782782 5.9741921466683782782 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 8.3252452077794814045 y final -7.4539117048255247866 7.4539117048255247866 z final -5.9741921466683782782 5.9741921466683782782 xy final -1.182920634560293267e-06 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 8.3252452077794814045 y final -7.4539117048255247866 7.4539117048255247866 z final -5.9741921466683782782 5.9741921466683782782 xy final -1.182920634560293267e-06 xz final -0.53153778873536827732 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3252452077794814045 8.3252452077794814045 y final -7.4539117048255247866 7.4539117048255247866 z final -5.9741921466683782782 5.9741921466683782782 xy final -1.182920634560293267e-06 xz final -0.53153778873536827732 yz final -3.9340728797854516768e-07 remap Changing box ... triclinic box = (-8.3252452 -7.4930545 -6.0055645) to (8.3252452 7.4930545 6.0055645) with tilt (-1.1891325e-06 -0.53432906 -3.9547319e-07) triclinic box = (-8.3252452 -7.4539117 -6.0055645) to (8.3252452 7.4539117 6.0055645) with tilt (-1.1891325e-06 -0.53432906 -3.9547319e-07) triclinic box = (-8.3252452 -7.4539117 -5.9741921) to (8.3252452 7.4539117 5.9741921) with tilt (-1.1891325e-06 -0.53432906 -3.9547319e-07) triclinic box = (-8.3252452 -7.4539117 -5.9741921) to (8.3252452 7.4539117 5.9741921) with tilt (-1.1829206e-06 -0.53432906 -3.9547319e-07) triclinic box = (-8.3252452 -7.4539117 -5.9741921) to (8.3252452 7.4539117 5.9741921) with tilt (-1.1829206e-06 -0.53153779 -3.9547319e-07) triclinic box = (-8.3252452 -7.4539117 -5.9741921) to (8.3252452 7.4539117 5.9741921) with tilt (-1.1829206e-06 -0.53153779 -3.9340729e-07) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29221608 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020140309 estimated relative force accuracy = 6.0651941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3295 0 -3.822313 -1149.3963 865.41847 335.64078 0.050889197 -2456.9814 0.027975068 -88.144633 -1134.366 854.10162 331.25169 0.050223733 -2424.8521 0.027609245 3314 0 -3.8223501 -40.981078 42.512918 1.7459003 0.0063501574 -76.279514 0.00062740485 -88.145488 -40.44518 41.956987 1.7230696 0.006267118 -75.282027 0.00061920045 Loop time of 0.196207 on 1 procs for 19 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1446327380156 -88.1454877649584 -88.1454877649584 Force two-norm initial, final = 159.15203 5.1553752 Force max component initial, final = 146.13121 4.5080922 Final line search alpha, max atom move = 8.6649737e-08 3.90625e-07 Iterations, force evaluations = 19 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069858 | 0.069858 | 0.069858 | 0.0 | 35.60 Bond | 0.015991 | 0.015991 | 0.015991 | 0.0 | 8.15 Kspace | 0.039368 | 0.039368 | 0.039368 | 0.0 | 20.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071293 | 0.00071293 | 0.00071293 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1097e-05 | 3.1097e-05 | 3.1097e-05 | 0.0 | 0.02 Other | | 0.07025 | | | 35.80 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29223083 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020113967 estimated relative force accuracy = 6.0572614e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3314 0.046111616 -3.8223501 -41.449005 41.386173 0.98038476 0.0063468039 -75.789947 0.00062983919 -88.145488 -40.906987 40.844977 0.96756453 0.0062638084 -74.798862 0.00062160295 3653 0.00080380619 -3.822386 -1517.4031 -431.82866 -477.43701 0.022611543 -1735.6822 0.012249938 -88.146316 -1497.5604 -426.18175 -471.19369 0.022315858 -1712.9851 0.012089749 Loop time of 1.18019 on 1 procs for 339 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.1454877474493 -88.1463144816201 -88.1463159652841 Force two-norm initial, final = 14.03099 0.22967659 Force max component initial, final = 1.0633591 0.018536211 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 339 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65686 | 0.65686 | 0.65686 | 0.0 | 55.66 Bond | 0.14774 | 0.14774 | 0.14774 | 0.0 | 12.52 Kspace | 0.36684 | 0.36684 | 0.36684 | 0.0 | 31.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067363 | 0.0067363 | 0.0067363 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002008 | | | 0.17 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 14 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.3200090070968819589 variable xhi_orig string $(xhi) variable xhi_orig string 8.3200090070968819589 variable ylo_orig string $(ylo) variable ylo_orig string -7.4577678147944173048 variable yhi_orig string $(yhi) variable yhi_orig string 7.4577678147944173048 variable zlo_orig string $(zlo) variable zlo_orig string -5.9750049512224503445 variable zhi_orig string $(zhi) variable zhi_orig string 5.9750049512224503445 variable xy_orig string $(xy) variable xy_orig string -5.3374247842922653716e-07 variable xz_orig string $(xz) variable xz_orig string -0.56150867148337346713 variable yz_orig string $(yz) variable yz_orig string -1.2771596481822128571e-07 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2784089620613983129 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2784089620613983129 8.2784089620613983129 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2784089620613983129 8.2784089620613983129 y final -7.420478975720445014 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2784089620613983129 8.2784089620613983129 y final -7.420478975720445014 7.420478975720445014 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2784089620613983129 8.2784089620613983129 y final -7.420478975720445014 7.420478975720445014 z final -5.9451299264663379773 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2784089620613983129 8.2784089620613983129 y final -7.420478975720445014 7.420478975720445014 z final -5.9451299264663379773 5.9451299264663379773 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2784089620613983129 8.2784089620613983129 y final -7.420478975720445014 7.420478975720445014 z final -5.9451299264663379773 5.9451299264663379773 xy final -5.3107376603708035577e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2784089620613983129 8.2784089620613983129 y final -7.420478975720445014 7.420478975720445014 z final -5.9451299264663379773 5.9451299264663379773 xy final -5.3107376603708035577e-07 xz final -0.55870112812595662533 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2784089620613983129 8.2784089620613983129 y final -7.420478975720445014 7.420478975720445014 z final -5.9451299264663379773 5.9451299264663379773 xy final -5.3107376603708035577e-07 xz final -0.55870112812595662533 yz final -1.270773849941301814e-07 remap Changing box ... triclinic box = (-8.278409 -7.4577678 -5.975005) to (8.278409 7.4577678 5.975005) with tilt (-5.3374248e-07 -0.56150867 -1.2771596e-07) triclinic box = (-8.278409 -7.420479 -5.975005) to (8.278409 7.420479 5.975005) with tilt (-5.3374248e-07 -0.56150867 -1.2771596e-07) triclinic box = (-8.278409 -7.420479 -5.9451299) to (8.278409 7.420479 5.9451299) with tilt (-5.3374248e-07 -0.56150867 -1.2771596e-07) triclinic box = (-8.278409 -7.420479 -5.9451299) to (8.278409 7.420479 5.9451299) with tilt (-5.3107377e-07 -0.56150867 -1.2771596e-07) triclinic box = (-8.278409 -7.420479 -5.9451299) to (8.278409 7.420479 5.9451299) with tilt (-5.3107377e-07 -0.55870113 -1.2771596e-07) triclinic box = (-8.278409 -7.420479 -5.9451299) to (8.278409 7.420479 5.9451299) with tilt (-5.3107377e-07 -0.55870113 -1.2707738e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29247558 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019843321 estimated relative force accuracy = 5.9757571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.11569236 -3.82155 13701.822 14761.78 14728.451 0.022307973 -1713.4886 0.010705985 -88.127038 13522.647 14568.744 14535.851 0.022016258 -1691.0818 0.010565986 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92778 ave 92778 max 92778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92778 Ave neighs/atom = 429.52778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14209.080597235728419 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.280488964313171607 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.280488964313171607 8.280488964313171607 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.280488964313171607 8.280488964313171607 y final -7.4223434176741438506 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.280488964313171607 8.280488964313171607 y final -7.4223434176741438506 7.4223434176741438506 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.280488964313171607 8.280488964313171607 y final -7.4223434176741438506 7.4223434176741438506 z final -5.9466236777041432404 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.280488964313171607 8.280488964313171607 y final -7.4223434176741438506 7.4223434176741438506 z final -5.9466236777041432404 5.9466236777041432404 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.280488964313171607 8.280488964313171607 y final -7.4223434176741438506 7.4223434176741438506 z final -5.9466236777041432404 5.9466236777041432404 xy final -5.3120720165668766484e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.280488964313171607 8.280488964313171607 y final -7.4223434176741438506 7.4223434176741438506 z final -5.9466236777041432404 5.9466236777041432404 xy final -5.3120720165668766484e-07 xz final -0.55884150529382747852 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.280488964313171607 8.280488964313171607 y final -7.4223434176741438506 7.4223434176741438506 z final -5.9466236777041432404 5.9466236777041432404 xy final -5.3120720165668766484e-07 xz final -0.55884150529382747852 yz final -1.2710931398533474058e-07 remap Changing box ... triclinic box = (-8.280489 -7.420479 -5.9451299) to (8.280489 7.420479 5.9451299) with tilt (-5.3107377e-07 -0.55870113 -1.2707738e-07) triclinic box = (-8.280489 -7.4223434 -5.9451299) to (8.280489 7.4223434 5.9451299) with tilt (-5.3107377e-07 -0.55870113 -1.2707738e-07) triclinic box = (-8.280489 -7.4223434 -5.9466237) to (8.280489 7.4223434 5.9466237) with tilt (-5.3107377e-07 -0.55870113 -1.2707738e-07) triclinic box = (-8.280489 -7.4223434 -5.9466237) to (8.280489 7.4223434 5.9466237) with tilt (-5.312072e-07 -0.55870113 -1.2707738e-07) triclinic box = (-8.280489 -7.4223434 -5.9466237) to (8.280489 7.4223434 5.9466237) with tilt (-5.312072e-07 -0.55884151 -1.2707738e-07) triclinic box = (-8.280489 -7.4223434 -5.9466237) to (8.280489 7.4223434 5.9466237) with tilt (-5.312072e-07 -0.55884151 -1.2710931e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29246334 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019856776 estimated relative force accuracy = 5.9798091e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.10991032 -3.8216394 12933.405 13994.645 13960.717 0.022484195 -1714.6252 0.011879561 -88.129099 12764.278 13811.64 13778.156 0.022190175 -1692.2035 0.011724215 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13451.358148962050109 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2825689665649466775 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2825689665649466775 8.2825689665649466775 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2825689665649466775 8.2825689665649466775 y final -7.4242078596278426872 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2825689665649466775 8.2825689665649466775 y final -7.4242078596278426872 7.4242078596278426872 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2825689665649466775 8.2825689665649466775 y final -7.4242078596278426872 7.4242078596278426872 z final -5.9481174289419493917 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2825689665649466775 8.2825689665649466775 y final -7.4242078596278426872 7.4242078596278426872 z final -5.9481174289419493917 5.9481174289419493917 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2825689665649466775 8.2825689665649466775 y final -7.4242078596278426872 7.4242078596278426872 z final -5.9481174289419493917 5.9481174289419493917 xy final -5.3134063727629507979e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2825689665649466775 8.2825689665649466775 y final -7.4242078596278426872 7.4242078596278426872 z final -5.9481174289419493917 5.9481174289419493917 xy final -5.3134063727629507979e-07 xz final -0.55898188246169833171 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2825689665649466775 8.2825689665649466775 y final -7.4242078596278426872 7.4242078596278426872 z final -5.9481174289419493917 5.9481174289419493917 xy final -5.3134063727629507979e-07 xz final -0.55898188246169833171 yz final -1.2714124297653929977e-07 remap Changing box ... triclinic box = (-8.282569 -7.4223434 -5.9466237) to (8.282569 7.4223434 5.9466237) with tilt (-5.312072e-07 -0.55884151 -1.2710931e-07) triclinic box = (-8.282569 -7.4242079 -5.9466237) to (8.282569 7.4242079 5.9466237) with tilt (-5.312072e-07 -0.55884151 -1.2710931e-07) triclinic box = (-8.282569 -7.4242079 -5.9481174) to (8.282569 7.4242079 5.9481174) with tilt (-5.312072e-07 -0.55884151 -1.2710931e-07) triclinic box = (-8.282569 -7.4242079 -5.9481174) to (8.282569 7.4242079 5.9481174) with tilt (-5.3134064e-07 -0.55884151 -1.2710931e-07) triclinic box = (-8.282569 -7.4242079 -5.9481174) to (8.282569 7.4242079 5.9481174) with tilt (-5.3134064e-07 -0.55898188 -1.2710931e-07) triclinic box = (-8.282569 -7.4242079 -5.9481174) to (8.282569 7.4242079 5.9481174) with tilt (-5.3134064e-07 -0.55898188 -1.2714124e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29245109 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019870239 estimated relative force accuracy = 5.9838635e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.10412811 -3.8217235 12165.783 13228.292 13193.799 0.023759861 -1715.7934 0.01205798 -88.131039 12006.694 13055.31 13021.267 0.023449159 -1693.3564 0.011900301 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12694.423658057234206 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2846489688167199716 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2846489688167199716 8.2846489688167199716 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2846489688167199716 8.2846489688167199716 y final -7.4260723015815415238 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2846489688167199716 8.2846489688167199716 y final -7.4260723015815415238 7.4260723015815415238 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2846489688167199716 8.2846489688167199716 y final -7.4260723015815415238 7.4260723015815415238 z final -5.9496111801797546548 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2846489688167199716 8.2846489688167199716 y final -7.4260723015815415238 7.4260723015815415238 z final -5.9496111801797546548 5.9496111801797546548 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2846489688167199716 8.2846489688167199716 y final -7.4260723015815415238 7.4260723015815415238 z final -5.9496111801797546548 5.9496111801797546548 xy final -5.3147407289590238886e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2846489688167199716 8.2846489688167199716 y final -7.4260723015815415238 7.4260723015815415238 z final -5.9496111801797546548 5.9496111801797546548 xy final -5.3147407289590238886e-07 xz final -0.5591222596295691849 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2846489688167199716 8.2846489688167199716 y final -7.4260723015815415238 7.4260723015815415238 z final -5.9496111801797546548 5.9496111801797546548 xy final -5.3147407289590238886e-07 xz final -0.5591222596295691849 yz final -1.2717317196774385895e-07 remap Changing box ... triclinic box = (-8.284649 -7.4242079 -5.9481174) to (8.284649 7.4242079 5.9481174) with tilt (-5.3134064e-07 -0.55898188 -1.2714124e-07) triclinic box = (-8.284649 -7.4260723 -5.9481174) to (8.284649 7.4260723 5.9481174) with tilt (-5.3134064e-07 -0.55898188 -1.2714124e-07) triclinic box = (-8.284649 -7.4260723 -5.9496112) to (8.284649 7.4260723 5.9496112) with tilt (-5.3134064e-07 -0.55898188 -1.2714124e-07) triclinic box = (-8.284649 -7.4260723 -5.9496112) to (8.284649 7.4260723 5.9496112) with tilt (-5.3147407e-07 -0.55898188 -1.2714124e-07) triclinic box = (-8.284649 -7.4260723 -5.9496112) to (8.284649 7.4260723 5.9496112) with tilt (-5.3147407e-07 -0.55912226 -1.2714124e-07) triclinic box = (-8.284649 -7.4260723 -5.9496112) to (8.284649 7.4260723 5.9496112) with tilt (-5.3147407e-07 -0.55912226 -1.2717317e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29243885 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0001988371 estimated relative force accuracy = 5.9879203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.098346201 -3.8218032 11398.911 12462.592 12427.616 0.022074181 -1716.9404 0.010999562 -88.132876 11249.85 12299.622 12265.103 0.021785522 -1694.4885 0.010855723 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92592 ave 92592 max 92592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92592 Ave neighs/atom = 428.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11938.191757466200215 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2867289710684950421 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2867289710684950421 8.2867289710684950421 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2867289710684950421 8.2867289710684950421 y final -7.4279367435352394722 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2867289710684950421 8.2867289710684950421 y final -7.4279367435352394722 7.4279367435352394722 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2867289710684950421 8.2867289710684950421 y final -7.4279367435352394722 7.4279367435352394722 z final -5.951104931417560806 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2867289710684950421 8.2867289710684950421 y final -7.4279367435352394722 7.4279367435352394722 z final -5.951104931417560806 5.951104931417560806 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2867289710684950421 8.2867289710684950421 y final -7.4279367435352394722 7.4279367435352394722 z final -5.951104931417560806 5.951104931417560806 xy final -5.3160750851550959205e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2867289710684950421 8.2867289710684950421 y final -7.4279367435352394722 7.4279367435352394722 z final -5.951104931417560806 5.951104931417560806 xy final -5.3160750851550959205e-07 xz final -0.55926263679743992707 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2867289710684950421 8.2867289710684950421 y final -7.4279367435352394722 7.4279367435352394722 z final -5.951104931417560806 5.951104931417560806 xy final -5.3160750851550959205e-07 xz final -0.55926263679743992707 yz final -1.2720510095894839167e-07 remap Changing box ... triclinic box = (-8.286729 -7.4260723 -5.9496112) to (8.286729 7.4260723 5.9496112) with tilt (-5.3147407e-07 -0.55912226 -1.2717317e-07) triclinic box = (-8.286729 -7.4279367 -5.9496112) to (8.286729 7.4279367 5.9496112) with tilt (-5.3147407e-07 -0.55912226 -1.2717317e-07) triclinic box = (-8.286729 -7.4279367 -5.9511049) to (8.286729 7.4279367 5.9511049) with tilt (-5.3147407e-07 -0.55912226 -1.2717317e-07) triclinic box = (-8.286729 -7.4279367 -5.9511049) to (8.286729 7.4279367 5.9511049) with tilt (-5.3160751e-07 -0.55912226 -1.2717317e-07) triclinic box = (-8.286729 -7.4279367 -5.9511049) to (8.286729 7.4279367 5.9511049) with tilt (-5.3160751e-07 -0.55926264 -1.2717317e-07) triclinic box = (-8.286729 -7.4279367 -5.9511049) to (8.286729 7.4279367 5.9511049) with tilt (-5.3160751e-07 -0.55926264 -1.272051e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29242661 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0001989719 estimated relative force accuracy = 5.9919796e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.092563144 -3.8218766 10633.095 11697.951 11662.381 0.022966592 -1717.9129 0.0095728602 -88.134568 10494.048 11544.98 11509.876 0.022666264 -1695.4482 0.0094476785 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92520 ave 92520 max 92520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92520 Ave neighs/atom = 428.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11182.968124640725364 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2888089733202683362 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2888089733202683362 8.2888089733202683362 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2888089733202683362 8.2888089733202683362 y final -7.4298011854889383088 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2888089733202683362 8.2888089733202683362 y final -7.4298011854889383088 7.4298011854889383088 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2888089733202683362 8.2888089733202683362 y final -7.4298011854889383088 7.4298011854889383088 z final -5.9525986826553660691 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2888089733202683362 8.2888089733202683362 y final -7.4298011854889383088 7.4298011854889383088 z final -5.9525986826553660691 5.9525986826553660691 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2888089733202683362 8.2888089733202683362 y final -7.4298011854889383088 7.4298011854889383088 z final -5.9525986826553660691 5.9525986826553660691 xy final -5.3174094413511690112e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2888089733202683362 8.2888089733202683362 y final -7.4298011854889383088 7.4298011854889383088 z final -5.9525986826553660691 5.9525986826553660691 xy final -5.3174094413511690112e-07 xz final -0.55940301396531078026 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2888089733202683362 8.2888089733202683362 y final -7.4298011854889383088 7.4298011854889383088 z final -5.9525986826553660691 5.9525986826553660691 xy final -5.3174094413511690112e-07 xz final -0.55940301396531078026 yz final -1.2723702995015295086e-07 remap Changing box ... triclinic box = (-8.288809 -7.4279367 -5.9511049) to (8.288809 7.4279367 5.9511049) with tilt (-5.3160751e-07 -0.55926264 -1.272051e-07) triclinic box = (-8.288809 -7.4298012 -5.9511049) to (8.288809 7.4298012 5.9511049) with tilt (-5.3160751e-07 -0.55926264 -1.272051e-07) triclinic box = (-8.288809 -7.4298012 -5.9525987) to (8.288809 7.4298012 5.9525987) with tilt (-5.3160751e-07 -0.55926264 -1.272051e-07) triclinic box = (-8.288809 -7.4298012 -5.9525987) to (8.288809 7.4298012 5.9525987) with tilt (-5.3174094e-07 -0.55926264 -1.272051e-07) triclinic box = (-8.288809 -7.4298012 -5.9525987) to (8.288809 7.4298012 5.9525987) with tilt (-5.3174094e-07 -0.55940301 -1.272051e-07) triclinic box = (-8.288809 -7.4298012 -5.9525987) to (8.288809 7.4298012 5.9525987) with tilt (-5.3174094e-07 -0.55940301 -1.2723703e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29241437 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019910677 estimated relative force accuracy = 5.9960414e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.086779923 -3.8219464 9867.7008 10933.83 10897.676 0.022877409 -1719.0529 0.011768708 -88.136179 9738.6635 10790.852 10755.17 0.022578248 -1696.5733 0.011614811 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92448 ave 92448 max 92448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92448 Ave neighs/atom = 428 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10428.228479870005685 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2908889755720434067 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2908889755720434067 8.2908889755720434067 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2908889755720434067 8.2908889755720434067 y final -7.4316656274426371454 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2908889755720434067 8.2908889755720434067 y final -7.4316656274426371454 7.4316656274426371454 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2908889755720434067 8.2908889755720434067 y final -7.4316656274426371454 7.4316656274426371454 z final -5.9540924338931722204 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2908889755720434067 8.2908889755720434067 y final -7.4316656274426371454 7.4316656274426371454 z final -5.9540924338931722204 5.9540924338931722204 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2908889755720434067 8.2908889755720434067 y final -7.4316656274426371454 7.4316656274426371454 z final -5.9540924338931722204 5.9540924338931722204 xy final -5.3187437975472431607e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2908889755720434067 8.2908889755720434067 y final -7.4316656274426371454 7.4316656274426371454 z final -5.9540924338931722204 5.9540924338931722204 xy final -5.3187437975472431607e-07 xz final -0.55954339113318174448 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2908889755720434067 8.2908889755720434067 y final -7.4316656274426371454 7.4316656274426371454 z final -5.9540924338931722204 5.9540924338931722204 xy final -5.3187437975472431607e-07 xz final -0.55954339113318174448 yz final -1.2726895894135751004e-07 remap Changing box ... triclinic box = (-8.290889 -7.4298012 -5.9525987) to (8.290889 7.4298012 5.9525987) with tilt (-5.3174094e-07 -0.55940301 -1.2723703e-07) triclinic box = (-8.290889 -7.4316656 -5.9525987) to (8.290889 7.4316656 5.9525987) with tilt (-5.3174094e-07 -0.55940301 -1.2723703e-07) triclinic box = (-8.290889 -7.4316656 -5.9540924) to (8.290889 7.4316656 5.9540924) with tilt (-5.3174094e-07 -0.55940301 -1.2723703e-07) triclinic box = (-8.290889 -7.4316656 -5.9540924) to (8.290889 7.4316656 5.9540924) with tilt (-5.3187438e-07 -0.55940301 -1.2723703e-07) triclinic box = (-8.290889 -7.4316656 -5.9540924) to (8.290889 7.4316656 5.9540924) with tilt (-5.3187438e-07 -0.55954339 -1.2723703e-07) triclinic box = (-8.290889 -7.4316656 -5.9540924) to (8.290889 7.4316656 5.9540924) with tilt (-5.3187438e-07 -0.55954339 -1.2726896e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29240213 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019924173 estimated relative force accuracy = 6.0001056e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.080996538 -3.8220113 9103.0812 10170.433 10133.76 0.022634347 -1720.2288 0.010542518 -88.137676 8984.0426 10037.437 10001.243 0.022338364 -1697.7338 0.010404656 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91800 ave 91800 max 91800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91800 Ave neighs/atom = 425 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9674.2407882229399547 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2929689778238167008 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2929689778238167008 8.2929689778238167008 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2929689778238167008 8.2929689778238167008 y final -7.4335300693963359819 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2929689778238167008 8.2929689778238167008 y final -7.4335300693963359819 7.4335300693963359819 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2929689778238167008 8.2929689778238167008 y final -7.4335300693963359819 7.4335300693963359819 z final -5.9555861851309774835 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2929689778238167008 8.2929689778238167008 y final -7.4335300693963359819 7.4335300693963359819 z final -5.9555861851309774835 5.9555861851309774835 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2929689778238167008 8.2929689778238167008 y final -7.4335300693963359819 7.4335300693963359819 z final -5.9555861851309774835 5.9555861851309774835 xy final -5.3200781537433151926e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2929689778238167008 8.2929689778238167008 y final -7.4335300693963359819 7.4335300693963359819 z final -5.9555861851309774835 5.9555861851309774835 xy final -5.3200781537433151926e-07 xz final -0.55968376830105248665 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2929689778238167008 8.2929689778238167008 y final -7.4335300693963359819 7.4335300693963359819 z final -5.9555861851309774835 5.9555861851309774835 xy final -5.3200781537433151926e-07 xz final -0.55968376830105248665 yz final -1.2730088793256206923e-07 remap Changing box ... triclinic box = (-8.292969 -7.4316656 -5.9540924) to (8.292969 7.4316656 5.9540924) with tilt (-5.3187438e-07 -0.55954339 -1.2726896e-07) triclinic box = (-8.292969 -7.4335301 -5.9540924) to (8.292969 7.4335301 5.9540924) with tilt (-5.3187438e-07 -0.55954339 -1.2726896e-07) triclinic box = (-8.292969 -7.4335301 -5.9555862) to (8.292969 7.4335301 5.9555862) with tilt (-5.3187438e-07 -0.55954339 -1.2726896e-07) triclinic box = (-8.292969 -7.4335301 -5.9555862) to (8.292969 7.4335301 5.9555862) with tilt (-5.3200782e-07 -0.55954339 -1.2726896e-07) triclinic box = (-8.292969 -7.4335301 -5.9555862) to (8.292969 7.4335301 5.9555862) with tilt (-5.3200782e-07 -0.55968377 -1.2726896e-07) triclinic box = (-8.292969 -7.4335301 -5.9555862) to (8.292969 7.4335301 5.9555862) with tilt (-5.3200782e-07 -0.55968377 -1.2730089e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29238989 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019937677 estimated relative force accuracy = 6.0041722e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.075212803 -3.8220712 8339.2654 9407.8056 9370.6373 0.02264035 -1721.3787 0.010388603 -88.139056 8230.2151 9284.7822 9248.1 0.022344288 -1698.8686 0.010252754 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8921.0324279694195866 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2950489800755917713 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2950489800755917713 8.2950489800755917713 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2950489800755917713 8.2950489800755917713 y final -7.4353945113500339303 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2950489800755917713 8.2950489800755917713 y final -7.4353945113500339303 7.4353945113500339303 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2950489800755917713 8.2950489800755917713 y final -7.4353945113500339303 7.4353945113500339303 z final -5.9570799363687827466 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2950489800755917713 8.2950489800755917713 y final -7.4353945113500339303 7.4353945113500339303 z final -5.9570799363687827466 5.9570799363687827466 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2950489800755917713 8.2950489800755917713 y final -7.4353945113500339303 7.4353945113500339303 z final -5.9570799363687827466 5.9570799363687827466 xy final -5.3214125099393882833e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2950489800755917713 8.2950489800755917713 y final -7.4353945113500339303 7.4353945113500339303 z final -5.9570799363687827466 5.9570799363687827466 xy final -5.3214125099393882833e-07 xz final -0.55982414546892333984 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2950489800755917713 8.2950489800755917713 y final -7.4353945113500339303 7.4353945113500339303 z final -5.9570799363687827466 5.9570799363687827466 xy final -5.3214125099393882833e-07 xz final -0.55982414546892333984 yz final -1.2733281692376662841e-07 remap Changing box ... triclinic box = (-8.295049 -7.4335301 -5.9555862) to (8.295049 7.4335301 5.9555862) with tilt (-5.3200782e-07 -0.55968377 -1.2730089e-07) triclinic box = (-8.295049 -7.4353945 -5.9555862) to (8.295049 7.4353945 5.9555862) with tilt (-5.3200782e-07 -0.55968377 -1.2730089e-07) triclinic box = (-8.295049 -7.4353945 -5.9570799) to (8.295049 7.4353945 5.9570799) with tilt (-5.3200782e-07 -0.55968377 -1.2730089e-07) triclinic box = (-8.295049 -7.4353945 -5.9570799) to (8.295049 7.4353945 5.9570799) with tilt (-5.3214125e-07 -0.55968377 -1.2730089e-07) triclinic box = (-8.295049 -7.4353945 -5.9570799) to (8.295049 7.4353945 5.9570799) with tilt (-5.3214125e-07 -0.55982415 -1.2730089e-07) triclinic box = (-8.295049 -7.4353945 -5.9570799) to (8.295049 7.4353945 5.9570799) with tilt (-5.3214125e-07 -0.55982415 -1.2733282e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29237765 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019951189 estimated relative force accuracy = 6.0082413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.06942851 -3.8221245 7576.4211 8646.4986 8608.569 0.022495111 -1722.677 0.010250923 -88.140285 7477.3463 8533.4307 8495.997 0.022200948 -1700.15 0.010116874 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91656 ave 91656 max 91656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91656 Ave neighs/atom = 424.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8168.9246576452187583 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2971289823273650654 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2971289823273650654 8.2971289823273650654 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2971289823273650654 8.2971289823273650654 y final -7.4372589533037327669 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2971289823273650654 8.2971289823273650654 y final -7.4372589533037327669 7.4372589533037327669 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2971289823273650654 8.2971289823273650654 y final -7.4372589533037327669 7.4372589533037327669 z final -5.9585736876065880097 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2971289823273650654 8.2971289823273650654 y final -7.4372589533037327669 7.4372589533037327669 z final -5.9585736876065880097 5.9585736876065880097 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2971289823273650654 8.2971289823273650654 y final -7.4372589533037327669 7.4372589533037327669 z final -5.9585736876065880097 5.9585736876065880097 xy final -5.322746866135461374e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2971289823273650654 8.2971289823273650654 y final -7.4372589533037327669 7.4372589533037327669 z final -5.9585736876065880097 5.9585736876065880097 xy final -5.322746866135461374e-07 xz final -0.55996452263679419303 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2971289823273650654 8.2971289823273650654 y final -7.4372589533037327669 7.4372589533037327669 z final -5.9585736876065880097 5.9585736876065880097 xy final -5.322746866135461374e-07 xz final -0.55996452263679419303 yz final -1.2736474591497116113e-07 remap Changing box ... triclinic box = (-8.297129 -7.4353945 -5.9570799) to (8.297129 7.4353945 5.9570799) with tilt (-5.3214125e-07 -0.55982415 -1.2733282e-07) triclinic box = (-8.297129 -7.437259 -5.9570799) to (8.297129 7.437259 5.9570799) with tilt (-5.3214125e-07 -0.55982415 -1.2733282e-07) triclinic box = (-8.297129 -7.437259 -5.9585737) to (8.297129 7.437259 5.9585737) with tilt (-5.3214125e-07 -0.55982415 -1.2733282e-07) triclinic box = (-8.297129 -7.437259 -5.9585737) to (8.297129 7.437259 5.9585737) with tilt (-5.3227469e-07 -0.55982415 -1.2733282e-07) triclinic box = (-8.297129 -7.437259 -5.9585737) to (8.297129 7.437259 5.9585737) with tilt (-5.3227469e-07 -0.55996452 -1.2733282e-07) triclinic box = (-8.297129 -7.437259 -5.9585737) to (8.297129 7.437259 5.9585737) with tilt (-5.3227469e-07 -0.55996452 -1.2736475e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29236541 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019964709 estimated relative force accuracy = 6.0123128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.063643807 -3.8221722 6814.596 7886.0198 7847.9604 0.021720445 -1724.6926 0.010936533 -88.141386 6725.4834 7782.8964 7745.3347 0.021436413 -1702.1393 0.010793519 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7417.9048334032759158 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2992089845791401359 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2992089845791401359 8.2992089845791401359 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2992089845791401359 8.2992089845791401359 y final -7.4391233952574316035 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2992089845791401359 8.2992089845791401359 y final -7.4391233952574316035 7.4391233952574316035 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2992089845791401359 8.2992089845791401359 y final -7.4391233952574316035 7.4391233952574316035 z final -5.9600674388443941609 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2992089845791401359 8.2992089845791401359 y final -7.4391233952574316035 7.4391233952574316035 z final -5.9600674388443941609 5.9600674388443941609 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2992089845791401359 8.2992089845791401359 y final -7.4391233952574316035 7.4391233952574316035 z final -5.9600674388443941609 5.9600674388443941609 xy final -5.3240812223315344647e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2992089845791401359 8.2992089845791401359 y final -7.4391233952574316035 7.4391233952574316035 z final -5.9600674388443941609 5.9600674388443941609 xy final -5.3240812223315344647e-07 xz final -0.56010489980466504623 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2992089845791401359 8.2992089845791401359 y final -7.4391233952574316035 7.4391233952574316035 z final -5.9600674388443941609 5.9600674388443941609 xy final -5.3240812223315344647e-07 xz final -0.56010489980466504623 yz final -1.2739667490617574679e-07 remap Changing box ... triclinic box = (-8.299209 -7.437259 -5.9585737) to (8.299209 7.437259 5.9585737) with tilt (-5.3227469e-07 -0.55996452 -1.2736475e-07) triclinic box = (-8.299209 -7.4391234 -5.9585737) to (8.299209 7.4391234 5.9585737) with tilt (-5.3227469e-07 -0.55996452 -1.2736475e-07) triclinic box = (-8.299209 -7.4391234 -5.9600674) to (8.299209 7.4391234 5.9600674) with tilt (-5.3227469e-07 -0.55996452 -1.2736475e-07) triclinic box = (-8.299209 -7.4391234 -5.9600674) to (8.299209 7.4391234 5.9600674) with tilt (-5.3240812e-07 -0.55996452 -1.2736475e-07) triclinic box = (-8.299209 -7.4391234 -5.9600674) to (8.299209 7.4391234 5.9600674) with tilt (-5.3240812e-07 -0.5601049 -1.2736475e-07) triclinic box = (-8.299209 -7.4391234 -5.9600674) to (8.299209 7.4391234 5.9600674) with tilt (-5.3240812e-07 -0.5601049 -1.2739667e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29235317 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019978237 estimated relative force accuracy = 6.0163868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.057859158 -3.8222171 6053.0694 7125.6744 7087.1385 0.022252134 -1725.8691 0.011217974 -88.14242 5973.915 7032.4938 6994.4619 0.021961149 -1703.3003 0.011071279 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6666.9569179613636152 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.30128898683091343 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.30128898683091343 8.30128898683091343 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.30128898683091343 8.30128898683091343 y final -7.4409878372111304401 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.30128898683091343 8.30128898683091343 y final -7.4409878372111304401 7.4409878372111304401 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.30128898683091343 8.30128898683091343 y final -7.4409878372111304401 7.4409878372111304401 z final -5.9615611900822003122 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.30128898683091343 8.30128898683091343 y final -7.4409878372111304401 7.4409878372111304401 z final -5.9615611900822003122 5.9615611900822003122 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.30128898683091343 8.30128898683091343 y final -7.4409878372111304401 7.4409878372111304401 z final -5.9615611900822003122 5.9615611900822003122 xy final -5.3254155785276075554e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.30128898683091343 8.30128898683091343 y final -7.4409878372111304401 7.4409878372111304401 z final -5.9615611900822003122 5.9615611900822003122 xy final -5.3254155785276075554e-07 xz final -0.56024527697253589942 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.30128898683091343 8.30128898683091343 y final -7.4409878372111304401 7.4409878372111304401 z final -5.9615611900822003122 5.9615611900822003122 xy final -5.3254155785276075554e-07 xz final -0.56024527697253589942 yz final -1.274286038973802795e-07 remap Changing box ... triclinic box = (-8.301289 -7.4391234 -5.9600674) to (8.301289 7.4391234 5.9600674) with tilt (-5.3240812e-07 -0.5601049 -1.2739667e-07) triclinic box = (-8.301289 -7.4409878 -5.9600674) to (8.301289 7.4409878 5.9600674) with tilt (-5.3240812e-07 -0.5601049 -1.2739667e-07) triclinic box = (-8.301289 -7.4409878 -5.9615612) to (8.301289 7.4409878 5.9615612) with tilt (-5.3240812e-07 -0.5601049 -1.2739667e-07) triclinic box = (-8.301289 -7.4409878 -5.9615612) to (8.301289 7.4409878 5.9615612) with tilt (-5.3254156e-07 -0.5601049 -1.2739667e-07) triclinic box = (-8.301289 -7.4409878 -5.9615612) to (8.301289 7.4409878 5.9615612) with tilt (-5.3254156e-07 -0.56024528 -1.2739667e-07) triclinic box = (-8.301289 -7.4409878 -5.9615612) to (8.301289 7.4409878 5.9615612) with tilt (-5.3254156e-07 -0.56024528 -1.274286e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29234094 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019991774 estimated relative force accuracy = 6.0204632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.052071529 -3.8222525 5293.5467 6368.67 6327.8193 0.022929311 -1726.2087 0.01214339 -88.143238 5224.3244 6285.3886 6245.0721 0.02262947 -1703.6356 0.011984594 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5918.261703891088473 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3033689890826885005 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3033689890826885005 8.3033689890826885005 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3033689890826885005 8.3033689890826885005 y final -7.4428522791648283885 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3033689890826885005 8.3033689890826885005 y final -7.4428522791648283885 7.4428522791648283885 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3033689890826885005 8.3033689890826885005 y final -7.4428522791648283885 7.4428522791648283885 z final -5.9630549413200055753 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3033689890826885005 8.3033689890826885005 y final -7.4428522791648283885 7.4428522791648283885 z final -5.9630549413200055753 5.9630549413200055753 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3033689890826885005 8.3033689890826885005 y final -7.4428522791648283885 7.4428522791648283885 z final -5.9630549413200055753 5.9630549413200055753 xy final -5.3267499347236806461e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3033689890826885005 8.3033689890826885005 y final -7.4428522791648283885 7.4428522791648283885 z final -5.9630549413200055753 5.9630549413200055753 xy final -5.3267499347236806461e-07 xz final -0.56038565414040675261 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3033689890826885005 8.3033689890826885005 y final -7.4428522791648283885 7.4428522791648283885 z final -5.9630549413200055753 5.9630549413200055753 xy final -5.3267499347236806461e-07 xz final -0.56038565414040675261 yz final -1.2746053288858483869e-07 remap Changing box ... triclinic box = (-8.303369 -7.4409878 -5.9615612) to (8.303369 7.4409878 5.9615612) with tilt (-5.3254156e-07 -0.56024528 -1.274286e-07) triclinic box = (-8.303369 -7.4428523 -5.9615612) to (8.303369 7.4428523 5.9615612) with tilt (-5.3254156e-07 -0.56024528 -1.274286e-07) triclinic box = (-8.303369 -7.4428523 -5.9630549) to (8.303369 7.4428523 5.9630549) with tilt (-5.3254156e-07 -0.56024528 -1.274286e-07) triclinic box = (-8.303369 -7.4428523 -5.9630549) to (8.303369 7.4428523 5.9630549) with tilt (-5.3267499e-07 -0.56024528 -1.274286e-07) triclinic box = (-8.303369 -7.4428523 -5.9630549) to (8.303369 7.4428523 5.9630549) with tilt (-5.3267499e-07 -0.56038565 -1.274286e-07) triclinic box = (-8.303369 -7.4428523 -5.9630549) to (8.303369 7.4428523 5.9630549) with tilt (-5.3267499e-07 -0.56038565 -1.2746053e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2923287 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020005318 estimated relative force accuracy = 6.0245421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.046285765 -3.8222891 4533.3144 5609.6845 5568.2873 0.023495053 -1727.375 0.010776172 -88.14408 4474.0334 5536.3281 5495.4723 0.023187815 -1704.7865 0.010635255 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5168.611278248099552 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3054489913344617946 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3054489913344617946 8.3054489913344617946 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3054489913344617946 8.3054489913344617946 y final -7.4447167211185272251 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3054489913344617946 8.3054489913344617946 y final -7.4447167211185272251 7.4447167211185272251 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3054489913344617946 8.3054489913344617946 y final -7.4447167211185272251 7.4447167211185272251 z final -5.9645486925578108384 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3054489913344617946 8.3054489913344617946 y final -7.4447167211185272251 7.4447167211185272251 z final -5.9645486925578108384 5.9645486925578108384 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3054489913344617946 8.3054489913344617946 y final -7.4447167211185272251 7.4447167211185272251 z final -5.9645486925578108384 5.9645486925578108384 xy final -5.3280842909197537368e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3054489913344617946 8.3054489913344617946 y final -7.4447167211185272251 7.4447167211185272251 z final -5.9645486925578108384 5.9645486925578108384 xy final -5.3280842909197537368e-07 xz final -0.56052603130827749478 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3054489913344617946 8.3054489913344617946 y final -7.4447167211185272251 7.4447167211185272251 z final -5.9645486925578108384 5.9645486925578108384 xy final -5.3280842909197537368e-07 xz final -0.56052603130827749478 yz final -1.2749246187978939788e-07 remap Changing box ... triclinic box = (-8.305449 -7.4428523 -5.9630549) to (8.305449 7.4428523 5.9630549) with tilt (-5.3267499e-07 -0.56038565 -1.2746053e-07) triclinic box = (-8.305449 -7.4447167 -5.9630549) to (8.305449 7.4447167 5.9630549) with tilt (-5.3267499e-07 -0.56038565 -1.2746053e-07) triclinic box = (-8.305449 -7.4447167 -5.9645487) to (8.305449 7.4447167 5.9645487) with tilt (-5.3267499e-07 -0.56038565 -1.2746053e-07) triclinic box = (-8.305449 -7.4447167 -5.9645487) to (8.305449 7.4447167 5.9645487) with tilt (-5.3280843e-07 -0.56038565 -1.2746053e-07) triclinic box = (-8.305449 -7.4447167 -5.9645487) to (8.305449 7.4447167 5.9645487) with tilt (-5.3280843e-07 -0.56052603 -1.2746053e-07) triclinic box = (-8.305449 -7.4447167 -5.9645487) to (8.305449 7.4447167 5.9645487) with tilt (-5.3280843e-07 -0.56052603 -1.2749246e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29231647 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020018871 estimated relative force accuracy = 6.0286235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.040499857 -3.8223136 3775.1419 4852.8409 4810.5104 0.023343425 -1728.0362 0.011537962 -88.144647 3725.7754 4789.3816 4747.6046 0.023038169 -1705.4392 0.011387083 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91440 ave 91440 max 91440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91440 Ave neighs/atom = 423.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4420.9205534445281955 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3075289935862368651 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3075289935862368651 8.3075289935862368651 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3075289935862368651 8.3075289935862368651 y final -7.4465811630722260617 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3075289935862368651 8.3075289935862368651 y final -7.4465811630722260617 7.4465811630722260617 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3075289935862368651 8.3075289935862368651 y final -7.4465811630722260617 7.4465811630722260617 z final -5.9660424437956169896 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3075289935862368651 8.3075289935862368651 y final -7.4465811630722260617 7.4465811630722260617 z final -5.9660424437956169896 5.9660424437956169896 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3075289935862368651 8.3075289935862368651 y final -7.4465811630722260617 7.4465811630722260617 z final -5.9660424437956169896 5.9660424437956169896 xy final -5.3294186471158268275e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3075289935862368651 8.3075289935862368651 y final -7.4465811630722260617 7.4465811630722260617 z final -5.9660424437956169896 5.9660424437956169896 xy final -5.3294186471158268275e-07 xz final -0.56066640847614845899 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3075289935862368651 8.3075289935862368651 y final -7.4465811630722260617 7.4465811630722260617 z final -5.9660424437956169896 5.9660424437956169896 xy final -5.3294186471158268275e-07 xz final -0.56066640847614845899 yz final -1.2752439087099395706e-07 remap Changing box ... triclinic box = (-8.307529 -7.4447167 -5.9645487) to (8.307529 7.4447167 5.9645487) with tilt (-5.3280843e-07 -0.56052603 -1.2749246e-07) triclinic box = (-8.307529 -7.4465812 -5.9645487) to (8.307529 7.4465812 5.9645487) with tilt (-5.3280843e-07 -0.56052603 -1.2749246e-07) triclinic box = (-8.307529 -7.4465812 -5.9660424) to (8.307529 7.4465812 5.9660424) with tilt (-5.3280843e-07 -0.56052603 -1.2749246e-07) triclinic box = (-8.307529 -7.4465812 -5.9660424) to (8.307529 7.4465812 5.9660424) with tilt (-5.3294186e-07 -0.56052603 -1.2749246e-07) triclinic box = (-8.307529 -7.4465812 -5.9660424) to (8.307529 7.4465812 5.9660424) with tilt (-5.3294186e-07 -0.56066641 -1.2749246e-07) triclinic box = (-8.307529 -7.4465812 -5.9660424) to (8.307529 7.4465812 5.9660424) with tilt (-5.3294186e-07 -0.56066641 -1.2752439e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29230423 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020032432 estimated relative force accuracy = 6.0327072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.034713985 -3.8223396 3016.5549 4095.4797 4052.5953 0.022313731 -1729.154 0.01045093 -88.145246 2977.1083 4041.9242 3999.6006 0.022021941 -1706.5423 0.010314266 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3672.8776829332837224 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3096089958380119356 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3096089958380119356 8.3096089958380119356 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3096089958380119356 8.3096089958380119356 y final -7.4484456050259248983 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3096089958380119356 8.3096089958380119356 y final -7.4484456050259248983 7.4484456050259248983 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3096089958380119356 8.3096089958380119356 y final -7.4484456050259248983 7.4484456050259248983 z final -5.9675361950334222527 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3096089958380119356 8.3096089958380119356 y final -7.4484456050259248983 7.4484456050259248983 z final -5.9675361950334222527 5.9675361950334222527 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3096089958380119356 8.3096089958380119356 y final -7.4484456050259248983 7.4484456050259248983 z final -5.9675361950334222527 5.9675361950334222527 xy final -5.3307530033118999182e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3096089958380119356 8.3096089958380119356 y final -7.4484456050259248983 7.4484456050259248983 z final -5.9675361950334222527 5.9675361950334222527 xy final -5.3307530033118999182e-07 xz final -0.56080678564401931219 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3096089958380119356 8.3096089958380119356 y final -7.4484456050259248983 7.4484456050259248983 z final -5.9675361950334222527 5.9675361950334222527 xy final -5.3307530033118999182e-07 xz final -0.56080678564401931219 yz final -1.2755631986219851625e-07 remap Changing box ... triclinic box = (-8.309609 -7.4465812 -5.9660424) to (8.309609 7.4465812 5.9660424) with tilt (-5.3294186e-07 -0.56066641 -1.2752439e-07) triclinic box = (-8.309609 -7.4484456 -5.9660424) to (8.309609 7.4484456 5.9660424) with tilt (-5.3294186e-07 -0.56066641 -1.2752439e-07) triclinic box = (-8.309609 -7.4484456 -5.9675362) to (8.309609 7.4484456 5.9675362) with tilt (-5.3294186e-07 -0.56066641 -1.2752439e-07) triclinic box = (-8.309609 -7.4484456 -5.9675362) to (8.309609 7.4484456 5.9675362) with tilt (-5.330753e-07 -0.56066641 -1.2752439e-07) triclinic box = (-8.309609 -7.4484456 -5.9675362) to (8.309609 7.4484456 5.9675362) with tilt (-5.330753e-07 -0.56080679 -1.2752439e-07) triclinic box = (-8.309609 -7.4484456 -5.9675362) to (8.309609 7.4484456 5.9675362) with tilt (-5.330753e-07 -0.56080679 -1.2755632e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.292292 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020046 estimated relative force accuracy = 6.0367935e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.028927321 -3.8223616 2258.582 3338.773 3295.3379 0.023113427 -1730.3455 0.0097105836 -88.145753 2229.0471 3295.1128 3252.2457 0.022811179 -1707.7182 0.0095836009 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545 ave 5545 max 5545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2925.468526033265789 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3116889980897852297 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3116889980897852297 8.3116889980897852297 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3116889980897852297 8.3116889980897852297 y final -7.4503100469796228467 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3116889980897852297 8.3116889980897852297 y final -7.4503100469796228467 7.4503100469796228467 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3116889980897852297 8.3116889980897852297 y final -7.4503100469796228467 7.4503100469796228467 z final -5.9690299462712275158 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3116889980897852297 8.3116889980897852297 y final -7.4503100469796228467 7.4503100469796228467 z final -5.9690299462712275158 5.9690299462712275158 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3116889980897852297 8.3116889980897852297 y final -7.4503100469796228467 7.4503100469796228467 z final -5.9690299462712275158 5.9690299462712275158 xy final -5.3320873595079730089e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3116889980897852297 8.3116889980897852297 y final -7.4503100469796228467 7.4503100469796228467 z final -5.9690299462712275158 5.9690299462712275158 xy final -5.3320873595079730089e-07 xz final -0.56094716281189005436 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3116889980897852297 8.3116889980897852297 y final -7.4503100469796228467 7.4503100469796228467 z final -5.9690299462712275158 5.9690299462712275158 xy final -5.3320873595079730089e-07 xz final -0.56094716281189005436 yz final -1.2758824885340307543e-07 remap Changing box ... triclinic box = (-8.311689 -7.4484456 -5.9675362) to (8.311689 7.4484456 5.9675362) with tilt (-5.330753e-07 -0.56080679 -1.2755632e-07) triclinic box = (-8.311689 -7.45031 -5.9675362) to (8.311689 7.45031 5.9675362) with tilt (-5.330753e-07 -0.56080679 -1.2755632e-07) triclinic box = (-8.311689 -7.45031 -5.9690299) to (8.311689 7.45031 5.9690299) with tilt (-5.330753e-07 -0.56080679 -1.2755632e-07) triclinic box = (-8.311689 -7.45031 -5.9690299) to (8.311689 7.45031 5.9690299) with tilt (-5.3320874e-07 -0.56080679 -1.2755632e-07) triclinic box = (-8.311689 -7.45031 -5.9690299) to (8.311689 7.45031 5.9690299) with tilt (-5.3320874e-07 -0.56094716 -1.2755632e-07) triclinic box = (-8.311689 -7.45031 -5.9690299) to (8.311689 7.45031 5.9690299) with tilt (-5.3320874e-07 -0.56094716 -1.2758825e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29227976 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020059577 estimated relative force accuracy = 6.0408822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.02314024 -3.8223722 1502.8399 2583.2803 2540.2022 0.022734375 -1731.3525 0.011165884 -88.145999 1483.1877 2549.4995 2506.9847 0.022437083 -1708.7121 0.011019871 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2179.8906157840710875 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3137690003415585238 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3137690003415585238 8.3137690003415585238 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3137690003415585238 8.3137690003415585238 y final -7.4521744889333216832 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3137690003415585238 8.3137690003415585238 y final -7.4521744889333216832 7.4521744889333216832 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3137690003415585238 8.3137690003415585238 y final -7.4521744889333216832 7.4521744889333216832 z final -5.9705236975090336671 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3137690003415585238 8.3137690003415585238 y final -7.4521744889333216832 7.4521744889333216832 z final -5.9705236975090336671 5.9705236975090336671 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3137690003415585238 8.3137690003415585238 y final -7.4521744889333216832 7.4521744889333216832 z final -5.9705236975090336671 5.9705236975090336671 xy final -5.3334217157040460996e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3137690003415585238 8.3137690003415585238 y final -7.4521744889333216832 7.4521744889333216832 z final -5.9705236975090336671 5.9705236975090336671 xy final -5.3334217157040460996e-07 xz final -0.56108753997976090755 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3137690003415585238 8.3137690003415585238 y final -7.4521744889333216832 7.4521744889333216832 z final -5.9705236975090336671 5.9705236975090336671 xy final -5.3334217157040460996e-07 xz final -0.56108753997976090755 yz final -1.2762017784460760815e-07 remap Changing box ... triclinic box = (-8.313769 -7.45031 -5.9690299) to (8.313769 7.45031 5.9690299) with tilt (-5.3320874e-07 -0.56094716 -1.2758825e-07) triclinic box = (-8.313769 -7.4521745 -5.9690299) to (8.313769 7.4521745 5.9690299) with tilt (-5.3320874e-07 -0.56094716 -1.2758825e-07) triclinic box = (-8.313769 -7.4521745 -5.9705237) to (8.313769 7.4521745 5.9705237) with tilt (-5.3320874e-07 -0.56094716 -1.2758825e-07) triclinic box = (-8.313769 -7.4521745 -5.9705237) to (8.313769 7.4521745 5.9705237) with tilt (-5.3334217e-07 -0.56094716 -1.2758825e-07) triclinic box = (-8.313769 -7.4521745 -5.9705237) to (8.313769 7.4521745 5.9705237) with tilt (-5.3334217e-07 -0.56108754 -1.2758825e-07) triclinic box = (-8.313769 -7.4521745 -5.9705237) to (8.313769 7.4521745 5.9705237) with tilt (-5.3334217e-07 -0.56108754 -1.2762018e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29226753 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020073163 estimated relative force accuracy = 6.0449733e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.017353368 -3.8223837 746.44228 1828.1076 1784.5132 0.023131451 -1732.5341 0.010094613 -88.146263 736.68125 1804.2019 1761.1776 0.022828967 -1709.8782 0.0099626089 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1434.0202783680265384 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3158490025933335943 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3158490025933335943 8.3158490025933335943 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3158490025933335943 8.3158490025933335943 y final -7.4540389308870205198 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3158490025933335943 8.3158490025933335943 y final -7.4540389308870205198 7.4540389308870205198 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3158490025933335943 8.3158490025933335943 y final -7.4540389308870205198 7.4540389308870205198 z final -5.9720174487468398183 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3158490025933335943 8.3158490025933335943 y final -7.4540389308870205198 7.4540389308870205198 z final -5.9720174487468398183 5.9720174487468398183 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3158490025933335943 8.3158490025933335943 y final -7.4540389308870205198 7.4540389308870205198 z final -5.9720174487468398183 5.9720174487468398183 xy final -5.3347560719001191902e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3158490025933335943 8.3158490025933335943 y final -7.4540389308870205198 7.4540389308870205198 z final -5.9720174487468398183 5.9720174487468398183 xy final -5.3347560719001191902e-07 xz final -0.56122791714763176074 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3158490025933335943 8.3158490025933335943 y final -7.4540389308870205198 7.4540389308870205198 z final -5.9720174487468398183 5.9720174487468398183 xy final -5.3347560719001191902e-07 xz final -0.56122791714763176074 yz final -1.2765210683581219381e-07 remap Changing box ... triclinic box = (-8.315849 -7.4521745 -5.9705237) to (8.315849 7.4521745 5.9705237) with tilt (-5.3334217e-07 -0.56108754 -1.2762018e-07) triclinic box = (-8.315849 -7.4540389 -5.9705237) to (8.315849 7.4540389 5.9705237) with tilt (-5.3334217e-07 -0.56108754 -1.2762018e-07) triclinic box = (-8.315849 -7.4540389 -5.9720174) to (8.315849 7.4540389 5.9720174) with tilt (-5.3334217e-07 -0.56108754 -1.2762018e-07) triclinic box = (-8.315849 -7.4540389 -5.9720174) to (8.315849 7.4540389 5.9720174) with tilt (-5.3347561e-07 -0.56108754 -1.2762018e-07) triclinic box = (-8.315849 -7.4540389 -5.9720174) to (8.315849 7.4540389 5.9720174) with tilt (-5.3347561e-07 -0.56122792 -1.2762018e-07) triclinic box = (-8.315849 -7.4540389 -5.9720174) to (8.315849 7.4540389 5.9720174) with tilt (-5.3347561e-07 -0.56122792 -1.2765211e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29225529 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020086756 estimated relative force accuracy = 6.0490669e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.011566725 -3.8223863 -8.2092592 1074.9248 1030.3413 0.022380926 -1733.3343 0.011312938 -88.146324 -8.1019089 1060.8683 1016.8678 0.022088256 -1710.6679 0.011165002 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 689.87807391801470658 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 8.3179290048451086648 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 8.3179290048451086648 y final -7.4559033728407184682 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 8.3179290048451086648 y final -7.4559033728407184682 7.4559033728407184682 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 8.3179290048451086648 y final -7.4559033728407184682 7.4559033728407184682 z final -5.9735111999846450814 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 8.3179290048451086648 y final -7.4559033728407184682 7.4559033728407184682 z final -5.9735111999846450814 5.9735111999846450814 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 8.3179290048451086648 y final -7.4559033728407184682 7.4559033728407184682 z final -5.9735111999846450814 5.9735111999846450814 xy final -5.3360904280961922809e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 8.3179290048451086648 y final -7.4559033728407184682 7.4559033728407184682 z final -5.9735111999846450814 5.9735111999846450814 xy final -5.3360904280961922809e-07 xz final -0.56136829431550261393 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 8.3179290048451086648 y final -7.4559033728407184682 7.4559033728407184682 z final -5.9735111999846450814 5.9735111999846450814 xy final -5.3360904280961922809e-07 xz final -0.56136829431550261393 yz final -1.2768403582701672652e-07 remap Changing box ... triclinic box = (-8.317929 -7.4540389 -5.9720174) to (8.317929 7.4540389 5.9720174) with tilt (-5.3347561e-07 -0.56122792 -1.2765211e-07) triclinic box = (-8.317929 -7.4559034 -5.9720174) to (8.317929 7.4559034 5.9720174) with tilt (-5.3347561e-07 -0.56122792 -1.2765211e-07) triclinic box = (-8.317929 -7.4559034 -5.9735112) to (8.317929 7.4559034 5.9735112) with tilt (-5.3347561e-07 -0.56122792 -1.2765211e-07) triclinic box = (-8.317929 -7.4559034 -5.9735112) to (8.317929 7.4559034 5.9735112) with tilt (-5.3360904e-07 -0.56122792 -1.2765211e-07) triclinic box = (-8.317929 -7.4559034 -5.9735112) to (8.317929 7.4559034 5.9735112) with tilt (-5.3360904e-07 -0.56136829 -1.2765211e-07) triclinic box = (-8.317929 -7.4559034 -5.9735112) to (8.317929 7.4559034 5.9735112) with tilt (-5.3360904e-07 -0.56136829 -1.2768404e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29224306 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020100357 estimated relative force accuracy = 6.0531629e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.0057785921 -3.822389 -763.2376 321.17866 276.01227 0.022366424 -1734.4938 0.012096867 -88.146386 -753.25695 316.97869 272.40293 0.022073944 -1711.8123 0.011938679 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 54.625108503720049669 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3200090070968819589 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3200090070968819589 8.3200090070968819589 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3200090070968819589 8.3200090070968819589 y final -7.4577678147944173048 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3200090070968819589 8.3200090070968819589 y final -7.4577678147944173048 7.4577678147944173048 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3200090070968819589 8.3200090070968819589 y final -7.4577678147944173048 7.4577678147944173048 z final -5.9750049512224503445 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3200090070968819589 8.3200090070968819589 y final -7.4577678147944173048 7.4577678147944173048 z final -5.9750049512224503445 5.9750049512224503445 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3200090070968819589 8.3200090070968819589 y final -7.4577678147944173048 7.4577678147944173048 z final -5.9750049512224503445 5.9750049512224503445 xy final -5.3374247842922653716e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3200090070968819589 8.3200090070968819589 y final -7.4577678147944173048 7.4577678147944173048 z final -5.9750049512224503445 5.9750049512224503445 xy final -5.3374247842922653716e-07 xz final -0.56150867148337346713 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3200090070968819589 8.3200090070968819589 y final -7.4577678147944173048 7.4577678147944173048 z final -5.9750049512224503445 5.9750049512224503445 xy final -5.3374247842922653716e-07 xz final -0.56150867148337346713 yz final -1.2771596481822128571e-07 remap Changing box ... triclinic box = (-8.320009 -7.4559034 -5.9735112) to (8.320009 7.4559034 5.9735112) with tilt (-5.3360904e-07 -0.56136829 -1.2768404e-07) triclinic box = (-8.320009 -7.4577678 -5.9735112) to (8.320009 7.4577678 5.9735112) with tilt (-5.3360904e-07 -0.56136829 -1.2768404e-07) triclinic box = (-8.320009 -7.4577678 -5.975005) to (8.320009 7.4577678 5.975005) with tilt (-5.3360904e-07 -0.56136829 -1.2768404e-07) triclinic box = (-8.320009 -7.4577678 -5.975005) to (8.320009 7.4577678 5.975005) with tilt (-5.3374248e-07 -0.56136829 -1.2768404e-07) triclinic box = (-8.320009 -7.4577678 -5.975005) to (8.320009 7.4577678 5.975005) with tilt (-5.3374248e-07 -0.56150867 -1.2768404e-07) triclinic box = (-8.320009 -7.4577678 -5.975005) to (8.320009 7.4577678 5.975005) with tilt (-5.3374248e-07 -0.56150867 -1.2771596e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29223083 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020113967 estimated relative force accuracy = 6.0572614e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.00080380619 -3.822386 -1517.4031 -431.82866 -477.43701 0.022611546 -1735.6822 0.012249941 -88.146316 -1497.5604 -426.18175 -471.19369 0.022315861 -1712.9851 0.012089752 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3220890093486570294 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3220890093486570294 8.3220890093486570294 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3220890093486570294 8.3220890093486570294 y final -7.4596322567481161414 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3220890093486570294 8.3220890093486570294 y final -7.4596322567481161414 7.4596322567481161414 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3220890093486570294 8.3220890093486570294 y final -7.4596322567481161414 7.4596322567481161414 z final -5.9764987024602564958 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3220890093486570294 8.3220890093486570294 y final -7.4596322567481161414 7.4596322567481161414 z final -5.9764987024602564958 5.9764987024602564958 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3220890093486570294 8.3220890093486570294 y final -7.4596322567481161414 7.4596322567481161414 z final -5.9764987024602564958 5.9764987024602564958 xy final -5.3387591404883384623e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3220890093486570294 8.3220890093486570294 y final -7.4596322567481161414 7.4596322567481161414 z final -5.9764987024602564958 5.9764987024602564958 xy final -5.3387591404883384623e-07 xz final -0.56164904865124432032 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3220890093486570294 8.3220890093486570294 y final -7.4596322567481161414 7.4596322567481161414 z final -5.9764987024602564958 5.9764987024602564958 xy final -5.3387591404883384623e-07 xz final -0.56164904865124432032 yz final -1.2774789380942584489e-07 remap Changing box ... triclinic box = (-8.322089 -7.4577678 -5.975005) to (8.322089 7.4577678 5.975005) with tilt (-5.3374248e-07 -0.56150867 -1.2771596e-07) triclinic box = (-8.322089 -7.4596323 -5.975005) to (8.322089 7.4596323 5.975005) with tilt (-5.3374248e-07 -0.56150867 -1.2771596e-07) triclinic box = (-8.322089 -7.4596323 -5.9764987) to (8.322089 7.4596323 5.9764987) with tilt (-5.3374248e-07 -0.56150867 -1.2771596e-07) triclinic box = (-8.322089 -7.4596323 -5.9764987) to (8.322089 7.4596323 5.9764987) with tilt (-5.3387591e-07 -0.56150867 -1.2771596e-07) triclinic box = (-8.322089 -7.4596323 -5.9764987) to (8.322089 7.4596323 5.9764987) with tilt (-5.3387591e-07 -0.56164905 -1.2771596e-07) triclinic box = (-8.322089 -7.4596323 -5.9764987) to (8.322089 7.4596323 5.9764987) with tilt (-5.3387591e-07 -0.56164905 -1.2774789e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2922186 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020127585 estimated relative force accuracy = 6.0613623e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.0057977142 -3.8223783 -2270.915 -1184.0318 -1230.2551 0.021435403 -1736.8408 0.010243386 -88.146139 -2241.2188 -1168.5485 -1214.1673 0.021155098 -1714.1286 0.010109436 Loop time of 4.7e-07 on 1 procs for 0 steps with 216 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3241690116004303235 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3241690116004303235 8.3241690116004303235 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3241690116004303235 8.3241690116004303235 y final -7.4614966987018140898 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3241690116004303235 8.3241690116004303235 y final -7.4614966987018140898 7.4614966987018140898 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3241690116004303235 8.3241690116004303235 y final -7.4614966987018140898 7.4614966987018140898 z final -5.9779924536980608707 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3241690116004303235 8.3241690116004303235 y final -7.4614966987018140898 7.4614966987018140898 z final -5.9779924536980608707 5.9779924536980608707 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3241690116004303235 8.3241690116004303235 y final -7.4614966987018140898 7.4614966987018140898 z final -5.9779924536980608707 5.9779924536980608707 xy final -5.340093496684411553e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3241690116004303235 8.3241690116004303235 y final -7.4614966987018140898 7.4614966987018140898 z final -5.9779924536980608707 5.9779924536980608707 xy final -5.340093496684411553e-07 xz final -0.56178942581911517351 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3241690116004303235 8.3241690116004303235 y final -7.4614966987018140898 7.4614966987018140898 z final -5.9779924536980608707 5.9779924536980608707 xy final -5.340093496684411553e-07 xz final -0.56178942581911517351 yz final -1.2777982280063037761e-07 remap Changing box ... triclinic box = (-8.324169 -7.4596323 -5.9764987) to (8.324169 7.4596323 5.9764987) with tilt (-5.3387591e-07 -0.56164905 -1.2774789e-07) triclinic box = (-8.324169 -7.4614967 -5.9764987) to (8.324169 7.4614967 5.9764987) with tilt (-5.3387591e-07 -0.56164905 -1.2774789e-07) triclinic box = (-8.324169 -7.4614967 -5.9779925) to (8.324169 7.4614967 5.9779925) with tilt (-5.3387591e-07 -0.56164905 -1.2774789e-07) triclinic box = (-8.324169 -7.4614967 -5.9779925) to (8.324169 7.4614967 5.9779925) with tilt (-5.3400935e-07 -0.56164905 -1.2774789e-07) triclinic box = (-8.324169 -7.4614967 -5.9779925) to (8.324169 7.4614967 5.9779925) with tilt (-5.3400935e-07 -0.56178943 -1.2774789e-07) triclinic box = (-8.324169 -7.4614967 -5.9779925) to (8.324169 7.4614967 5.9779925) with tilt (-5.3400935e-07 -0.56178943 -1.2777982e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220637 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020141211 estimated relative force accuracy = 6.0654657e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.011587165 -3.822366 -3023.6556 -1935.4829 -1982.2847 0.022603742 -1738.022 0.012358042 -88.145855 -2984.1161 -1910.1731 -1956.3629 0.022308159 -1715.2943 0.012196439 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.326249013852205394 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.326249013852205394 8.326249013852205394 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.326249013852205394 8.326249013852205394 y final -7.4633611406555129264 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.326249013852205394 8.326249013852205394 y final -7.4633611406555129264 7.4633611406555129264 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.326249013852205394 8.326249013852205394 y final -7.4633611406555129264 7.4633611406555129264 z final -5.979486204935867022 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.326249013852205394 8.326249013852205394 y final -7.4633611406555129264 7.4633611406555129264 z final -5.979486204935867022 5.979486204935867022 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.326249013852205394 8.326249013852205394 y final -7.4633611406555129264 7.4633611406555129264 z final -5.979486204935867022 5.979486204935867022 xy final -5.3414278528804846437e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.326249013852205394 8.326249013852205394 y final -7.4633611406555129264 7.4633611406555129264 z final -5.979486204935867022 5.979486204935867022 xy final -5.3414278528804846437e-07 xz final -0.5619298029869860267 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.326249013852205394 8.326249013852205394 y final -7.4633611406555129264 7.4633611406555129264 z final -5.979486204935867022 5.979486204935867022 xy final -5.3414278528804846437e-07 xz final -0.5619298029869860267 yz final -1.2781175179183496327e-07 remap Changing box ... triclinic box = (-8.326249 -7.4614967 -5.9779925) to (8.326249 7.4614967 5.9779925) with tilt (-5.3400935e-07 -0.56178943 -1.2777982e-07) triclinic box = (-8.326249 -7.4633611 -5.9779925) to (8.326249 7.4633611 5.9779925) with tilt (-5.3400935e-07 -0.56178943 -1.2777982e-07) triclinic box = (-8.326249 -7.4633611 -5.9794862) to (8.326249 7.4633611 5.9794862) with tilt (-5.3400935e-07 -0.56178943 -1.2777982e-07) triclinic box = (-8.326249 -7.4633611 -5.9794862) to (8.326249 7.4633611 5.9794862) with tilt (-5.3414279e-07 -0.56178943 -1.2777982e-07) triclinic box = (-8.326249 -7.4633611 -5.9794862) to (8.326249 7.4633611 5.9794862) with tilt (-5.3414279e-07 -0.5619298 -1.2777982e-07) triclinic box = (-8.326249 -7.4633611 -5.9794862) to (8.326249 7.4633611 5.9794862) with tilt (-5.3414279e-07 -0.5619298 -1.2781175e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29219414 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020154845 estimated relative force accuracy = 6.0695716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.017376114 -3.8223486 -3775.6283 -2686.2731 -2733.5676 0.022786024 -1739.1747 0.011132855 -88.145453 -3726.2554 -2651.1454 -2697.8215 0.022488057 -1716.432 0.010987273 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3283290161039786881 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3283290161039786881 8.3283290161039786881 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3283290161039786881 8.3283290161039786881 y final -7.4652255826092108748 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3283290161039786881 8.3283290161039786881 y final -7.4652255826092108748 7.4652255826092108748 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3283290161039786881 8.3283290161039786881 y final -7.4652255826092108748 7.4652255826092108748 z final -5.980979956173672285 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3283290161039786881 8.3283290161039786881 y final -7.4652255826092108748 7.4652255826092108748 z final -5.980979956173672285 5.980979956173672285 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3283290161039786881 8.3283290161039786881 y final -7.4652255826092108748 7.4652255826092108748 z final -5.980979956173672285 5.980979956173672285 xy final -5.3427622090765566756e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3283290161039786881 8.3283290161039786881 y final -7.4652255826092108748 7.4652255826092108748 z final -5.980979956173672285 5.980979956173672285 xy final -5.3427622090765566756e-07 xz final -0.56207018015485676887 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3283290161039786881 8.3283290161039786881 y final -7.4652255826092108748 7.4652255826092108748 z final -5.980979956173672285 5.980979956173672285 xy final -5.3427622090765566756e-07 xz final -0.56207018015485676887 yz final -1.2784368078303949598e-07 remap Changing box ... triclinic box = (-8.328329 -7.4633611 -5.9794862) to (8.328329 7.4633611 5.9794862) with tilt (-5.3414279e-07 -0.5619298 -1.2781175e-07) triclinic box = (-8.328329 -7.4652256 -5.9794862) to (8.328329 7.4652256 5.9794862) with tilt (-5.3414279e-07 -0.5619298 -1.2781175e-07) triclinic box = (-8.328329 -7.4652256 -5.98098) to (8.328329 7.4652256 5.98098) with tilt (-5.3414279e-07 -0.5619298 -1.2781175e-07) triclinic box = (-8.328329 -7.4652256 -5.98098) to (8.328329 7.4652256 5.98098) with tilt (-5.3427622e-07 -0.5619298 -1.2781175e-07) triclinic box = (-8.328329 -7.4652256 -5.98098) to (8.328329 7.4652256 5.98098) with tilt (-5.3427622e-07 -0.56207018 -1.2781175e-07) triclinic box = (-8.328329 -7.4652256 -5.98098) to (8.328329 7.4652256 5.98098) with tilt (-5.3427622e-07 -0.56207018 -1.2784368e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29218191 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020168487 estimated relative force accuracy = 6.0736799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.023165586 -3.8223263 -4526.9119 -3436.2752 -3484.1333 0.022211634 -1740.3677 0.012280888 -88.14494 -4467.7147 -3391.34 -3438.5722 0.021921178 -1717.6094 0.012120294 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3304090183557519822 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3304090183557519822 8.3304090183557519822 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3304090183557519822 8.3304090183557519822 y final -7.4670900245629097114 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3304090183557519822 8.3304090183557519822 y final -7.4670900245629097114 7.4670900245629097114 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3304090183557519822 8.3304090183557519822 y final -7.4670900245629097114 7.4670900245629097114 z final -5.9824737074114784363 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3304090183557519822 8.3304090183557519822 y final -7.4670900245629097114 7.4670900245629097114 z final -5.9824737074114784363 5.9824737074114784363 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3304090183557519822 8.3304090183557519822 y final -7.4670900245629097114 7.4670900245629097114 z final -5.9824737074114784363 5.9824737074114784363 xy final -5.3440965652726308251e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3304090183557519822 8.3304090183557519822 y final -7.4670900245629097114 7.4670900245629097114 z final -5.9824737074114784363 5.9824737074114784363 xy final -5.3440965652726308251e-07 xz final -0.56221055732272762206 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3304090183557519822 8.3304090183557519822 y final -7.4670900245629097114 7.4670900245629097114 z final -5.9824737074114784363 5.9824737074114784363 xy final -5.3440965652726308251e-07 xz final -0.56221055732272762206 yz final -1.2787560977424405517e-07 remap Changing box ... triclinic box = (-8.330409 -7.4652256 -5.98098) to (8.330409 7.4652256 5.98098) with tilt (-5.3427622e-07 -0.56207018 -1.2784368e-07) triclinic box = (-8.330409 -7.46709 -5.98098) to (8.330409 7.46709 5.98098) with tilt (-5.3427622e-07 -0.56207018 -1.2784368e-07) triclinic box = (-8.330409 -7.46709 -5.9824737) to (8.330409 7.46709 5.9824737) with tilt (-5.3427622e-07 -0.56207018 -1.2784368e-07) triclinic box = (-8.330409 -7.46709 -5.9824737) to (8.330409 7.46709 5.9824737) with tilt (-5.3440966e-07 -0.56207018 -1.2784368e-07) triclinic box = (-8.330409 -7.46709 -5.9824737) to (8.330409 7.46709 5.9824737) with tilt (-5.3440966e-07 -0.56221056 -1.2784368e-07) triclinic box = (-8.330409 -7.46709 -5.9824737) to (8.330409 7.46709 5.9824737) with tilt (-5.3440966e-07 -0.56221056 -1.2787561e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216968 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020182137 estimated relative force accuracy = 6.0777906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.028955521 -3.8222965 -5276.5975 -4184.5659 -4233.4608 0.02294444 -1740.9659 0.011072724 -88.144251 -5207.5968 -4129.8454 -4178.101 0.022644401 -1718.1997 0.010927929 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324890206075270527 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324890206075270527 8.3324890206075270527 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324890206075270527 8.3324890206075270527 y final -7.4689544665166094362 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324890206075270527 8.3324890206075270527 y final -7.4689544665166094362 7.4689544665166094362 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324890206075270527 8.3324890206075270527 y final -7.4689544665166094362 7.4689544665166094362 z final -5.9839674586492845876 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324890206075270527 8.3324890206075270527 y final -7.4689544665166094362 7.4689544665166094362 z final -5.9839674586492845876 5.9839674586492845876 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324890206075270527 8.3324890206075270527 y final -7.4689544665166094362 7.4689544665166094362 z final -5.9839674586492845876 5.9839674586492845876 xy final -5.3454309214687039158e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324890206075270527 8.3324890206075270527 y final -7.4689544665166094362 7.4689544665166094362 z final -5.9839674586492845876 5.9839674586492845876 xy final -5.3454309214687039158e-07 xz final -0.56235093449059858628 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3324890206075270527 8.3324890206075270527 y final -7.4689544665166094362 7.4689544665166094362 z final -5.9839674586492845876 5.9839674586492845876 xy final -5.3454309214687039158e-07 xz final -0.56235093449059858628 yz final -1.2790753876544861435e-07 remap Changing box ... triclinic box = (-8.332489 -7.46709 -5.9824737) to (8.332489 7.46709 5.9824737) with tilt (-5.3440966e-07 -0.56221056 -1.2787561e-07) triclinic box = (-8.332489 -7.4689545 -5.9824737) to (8.332489 7.4689545 5.9824737) with tilt (-5.3440966e-07 -0.56221056 -1.2787561e-07) triclinic box = (-8.332489 -7.4689545 -5.9839675) to (8.332489 7.4689545 5.9839675) with tilt (-5.3440966e-07 -0.56221056 -1.2787561e-07) triclinic box = (-8.332489 -7.4689545 -5.9839675) to (8.332489 7.4689545 5.9839675) with tilt (-5.3454309e-07 -0.56221056 -1.2787561e-07) triclinic box = (-8.332489 -7.4689545 -5.9839675) to (8.332489 7.4689545 5.9839675) with tilt (-5.3454309e-07 -0.56235093 -1.2787561e-07) triclinic box = (-8.332489 -7.4689545 -5.9839675) to (8.332489 7.4689545 5.9839675) with tilt (-5.3454309e-07 -0.56235093 -1.2790754e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29215745 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020195795 estimated relative force accuracy = 6.0819038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.034745705 -3.8222585 -6024.1053 -4932.9148 -4980.0677 0.02314121 -1742.4665 0.01048954 -88.143376 -5945.3297 -4868.4084 -4914.9447 0.022838599 -1719.6808 0.010352371 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3345690228593003468 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3345690228593003468 8.3345690228593003468 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3345690228593003468 8.3345690228593003468 y final -7.4708189084703064964 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3345690228593003468 8.3345690228593003468 y final -7.4708189084703064964 7.4708189084703064964 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3345690228593003468 8.3345690228593003468 y final -7.4708189084703064964 7.4708189084703064964 z final -5.9854612098870889625 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3345690228593003468 8.3345690228593003468 y final -7.4708189084703064964 7.4708189084703064964 z final -5.9854612098870889625 5.9854612098870889625 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3345690228593003468 8.3345690228593003468 y final -7.4708189084703064964 7.4708189084703064964 z final -5.9854612098870889625 5.9854612098870889625 xy final -5.3467652776647759477e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3345690228593003468 8.3345690228593003468 y final -7.4708189084703064964 7.4708189084703064964 z final -5.9854612098870889625 5.9854612098870889625 xy final -5.3467652776647759477e-07 xz final -0.56249131165846932845 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3345690228593003468 8.3345690228593003468 y final -7.4708189084703064964 7.4708189084703064964 z final -5.9854612098870889625 5.9854612098870889625 xy final -5.3467652776647759477e-07 xz final -0.56249131165846932845 yz final -1.2793946775665317354e-07 remap Changing box ... triclinic box = (-8.334569 -7.4689545 -5.9839675) to (8.334569 7.4689545 5.9839675) with tilt (-5.3454309e-07 -0.56235093 -1.2790754e-07) triclinic box = (-8.334569 -7.4708189 -5.9839675) to (8.334569 7.4708189 5.9839675) with tilt (-5.3454309e-07 -0.56235093 -1.2790754e-07) triclinic box = (-8.334569 -7.4708189 -5.9854612) to (8.334569 7.4708189 5.9854612) with tilt (-5.3454309e-07 -0.56235093 -1.2790754e-07) triclinic box = (-8.334569 -7.4708189 -5.9854612) to (8.334569 7.4708189 5.9854612) with tilt (-5.3467653e-07 -0.56235093 -1.2790754e-07) triclinic box = (-8.334569 -7.4708189 -5.9854612) to (8.334569 7.4708189 5.9854612) with tilt (-5.3467653e-07 -0.56249131 -1.2790754e-07) triclinic box = (-8.334569 -7.4708189 -5.9854612) to (8.334569 7.4708189 5.9854612) with tilt (-5.3467653e-07 -0.56249131 -1.2793947e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29214523 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020209462 estimated relative force accuracy = 6.0860194e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.040536397 -3.8222193 -6772.6081 -5679.393 -5728.1554 0.021130238 -1743.1599 0.010768828 -88.142472 -6684.0445 -5605.1251 -5653.2498 0.020853923 -1720.365 0.010628007 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3366490251110754173 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3366490251110754173 8.3366490251110754173 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3366490251110754173 8.3366490251110754173 y final -7.4726833504240062211 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3366490251110754173 8.3366490251110754173 y final -7.4726833504240062211 7.4726833504240062211 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3366490251110754173 8.3366490251110754173 y final -7.4726833504240062211 7.4726833504240062211 z final -5.9869549611248951138 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3366490251110754173 8.3366490251110754173 y final -7.4726833504240062211 7.4726833504240062211 z final -5.9869549611248951138 5.9869549611248951138 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3366490251110754173 8.3366490251110754173 y final -7.4726833504240062211 7.4726833504240062211 z final -5.9869549611248951138 5.9869549611248951138 xy final -5.3480996338608500972e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3366490251110754173 8.3366490251110754173 y final -7.4726833504240062211 7.4726833504240062211 z final -5.9869549611248951138 5.9869549611248951138 xy final -5.3480996338608500972e-07 xz final -0.56263168882634018164 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3366490251110754173 8.3366490251110754173 y final -7.4726833504240062211 7.4726833504240062211 z final -5.9869549611248951138 5.9869549611248951138 xy final -5.3480996338608500972e-07 xz final -0.56263168882634018164 yz final -1.2797139674785773273e-07 remap Changing box ... triclinic box = (-8.336649 -7.4708189 -5.9854612) to (8.336649 7.4708189 5.9854612) with tilt (-5.3467653e-07 -0.56249131 -1.2793947e-07) triclinic box = (-8.336649 -7.4726834 -5.9854612) to (8.336649 7.4726834 5.9854612) with tilt (-5.3467653e-07 -0.56249131 -1.2793947e-07) triclinic box = (-8.336649 -7.4726834 -5.986955) to (8.336649 7.4726834 5.986955) with tilt (-5.3467653e-07 -0.56249131 -1.2793947e-07) triclinic box = (-8.336649 -7.4726834 -5.986955) to (8.336649 7.4726834 5.986955) with tilt (-5.3480996e-07 -0.56249131 -1.2793947e-07) triclinic box = (-8.336649 -7.4726834 -5.986955) to (8.336649 7.4726834 5.986955) with tilt (-5.3480996e-07 -0.56263169 -1.2793947e-07) triclinic box = (-8.336649 -7.4726834 -5.986955) to (8.336649 7.4726834 5.986955) with tilt (-5.3480996e-07 -0.56263169 -1.279714e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28840632 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00027806521 estimated relative force accuracy = 8.3738513e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19683 7200 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.046355641 -3.8221603 -7519.2552 -6420.9617 -6474.7419 0.023027877 -1743.1923 0.01013256 -88.141111 -7420.9279 -6336.9965 -6390.0734 0.022726747 -1720.3971 0.010000059 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3387290273628504877 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3387290273628504877 8.3387290273628504877 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3387290273628504877 8.3387290273628504877 y final -7.4745477923777050577 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3387290273628504877 8.3387290273628504877 y final -7.4745477923777050577 7.4745477923777050577 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3387290273628504877 8.3387290273628504877 y final -7.4745477923777050577 7.4745477923777050577 z final -5.988448712362701265 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3387290273628504877 8.3387290273628504877 y final -7.4745477923777050577 7.4745477923777050577 z final -5.988448712362701265 5.988448712362701265 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3387290273628504877 8.3387290273628504877 y final -7.4745477923777050577 7.4745477923777050577 z final -5.988448712362701265 5.988448712362701265 xy final -5.3494339900569231879e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3387290273628504877 8.3387290273628504877 y final -7.4745477923777050577 7.4745477923777050577 z final -5.988448712362701265 5.988448712362701265 xy final -5.3494339900569231879e-07 xz final -0.56277206599421114586 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3387290273628504877 8.3387290273628504877 y final -7.4745477923777050577 7.4745477923777050577 z final -5.988448712362701265 5.988448712362701265 xy final -5.3494339900569231879e-07 xz final -0.56277206599421114586 yz final -1.2800332573906229191e-07 remap Changing box ... triclinic box = (-8.338729 -7.4726834 -5.986955) to (8.338729 7.4726834 5.986955) with tilt (-5.3480996e-07 -0.56263169 -1.279714e-07) triclinic box = (-8.338729 -7.4745478 -5.986955) to (8.338729 7.4745478 5.986955) with tilt (-5.3480996e-07 -0.56263169 -1.279714e-07) triclinic box = (-8.338729 -7.4745478 -5.9884487) to (8.338729 7.4745478 5.9884487) with tilt (-5.3480996e-07 -0.56263169 -1.279714e-07) triclinic box = (-8.338729 -7.4745478 -5.9884487) to (8.338729 7.4745478 5.9884487) with tilt (-5.349434e-07 -0.56263169 -1.279714e-07) triclinic box = (-8.338729 -7.4745478 -5.9884487) to (8.338729 7.4745478 5.9884487) with tilt (-5.349434e-07 -0.56277207 -1.279714e-07) triclinic box = (-8.338729 -7.4745478 -5.9884487) to (8.338729 7.4745478 5.9884487) with tilt (-5.349434e-07 -0.56277207 -1.2800333e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29212077 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002023682 estimated relative force accuracy = 6.0942581e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.052117419 -3.8221137 -8266.4701 -7166.8325 -7221.4639 0.02279337 -1744.0839 0.011166 -88.140036 -8158.3717 -7073.1137 -7127.0308 0.022495307 -1721.2769 0.011019985 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3408090296146237819 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3408090296146237819 8.3408090296146237819 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3408090296146237819 8.3408090296146237819 y final -7.4764122343314030061 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3408090296146237819 8.3408090296146237819 y final -7.4764122343314030061 7.4764122343314030061 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3408090296146237819 8.3408090296146237819 y final -7.4764122343314030061 7.4764122343314030061 z final -5.9899424636005065281 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3408090296146237819 8.3408090296146237819 y final -7.4764122343314030061 7.4764122343314030061 z final -5.9899424636005065281 5.9899424636005065281 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3408090296146237819 8.3408090296146237819 y final -7.4764122343314030061 7.4764122343314030061 z final -5.9899424636005065281 5.9899424636005065281 xy final -5.3507683462529962786e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3408090296146237819 8.3408090296146237819 y final -7.4764122343314030061 7.4764122343314030061 z final -5.9899424636005065281 5.9899424636005065281 xy final -5.3507683462529962786e-07 xz final -0.56291244316208188803 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3408090296146237819 8.3408090296146237819 y final -7.4764122343314030061 7.4764122343314030061 z final -5.9899424636005065281 5.9899424636005065281 xy final -5.3507683462529962786e-07 xz final -0.56291244316208188803 yz final -1.2803525473026682463e-07 remap Changing box ... triclinic box = (-8.340809 -7.4745478 -5.9884487) to (8.340809 7.4745478 5.9884487) with tilt (-5.349434e-07 -0.56277207 -1.2800333e-07) triclinic box = (-8.340809 -7.4764122 -5.9884487) to (8.340809 7.4764122 5.9884487) with tilt (-5.349434e-07 -0.56277207 -1.2800333e-07) triclinic box = (-8.340809 -7.4764122 -5.9899425) to (8.340809 7.4764122 5.9899425) with tilt (-5.349434e-07 -0.56277207 -1.2800333e-07) triclinic box = (-8.340809 -7.4764122 -5.9899425) to (8.340809 7.4764122 5.9899425) with tilt (-5.3507683e-07 -0.56277207 -1.2800333e-07) triclinic box = (-8.340809 -7.4764122 -5.9899425) to (8.340809 7.4764122 5.9899425) with tilt (-5.3507683e-07 -0.56291244 -1.2800333e-07) triclinic box = (-8.340809 -7.4764122 -5.9899425) to (8.340809 7.4764122 5.9899425) with tilt (-5.3507683e-07 -0.56291244 -1.2803525e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210855 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020250511 estimated relative force accuracy = 6.0983811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.057903437 -3.8220583 -9011.9636 -7912.496 -7965.9816 0.023186924 -1745.7052 0.01090456 -88.13876 -8894.1165 -7809.0264 -7861.8126 0.022883715 -1722.877 0.010761964 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428890318663988523 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428890318663988523 8.3428890318663988523 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428890318663988523 8.3428890318663988523 y final -7.4782766762851018427 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428890318663988523 8.3428890318663988523 y final -7.4782766762851018427 7.4782766762851018427 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428890318663988523 8.3428890318663988523 y final -7.4782766762851018427 7.4782766762851018427 z final -5.9914362148383126794 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428890318663988523 8.3428890318663988523 y final -7.4782766762851018427 7.4782766762851018427 z final -5.9914362148383126794 5.9914362148383126794 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428890318663988523 8.3428890318663988523 y final -7.4782766762851018427 7.4782766762851018427 z final -5.9914362148383126794 5.9914362148383126794 xy final -5.3521027024490693693e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428890318663988523 8.3428890318663988523 y final -7.4782766762851018427 7.4782766762851018427 z final -5.9914362148383126794 5.9914362148383126794 xy final -5.3521027024490693693e-07 xz final -0.56305282032995274122 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3428890318663988523 8.3428890318663988523 y final -7.4782766762851018427 7.4782766762851018427 z final -5.9914362148383126794 5.9914362148383126794 xy final -5.3521027024490693693e-07 xz final -0.56305282032995274122 yz final -1.2806718372147141028e-07 remap Changing box ... triclinic box = (-8.342889 -7.4764122 -5.9899425) to (8.342889 7.4764122 5.9899425) with tilt (-5.3507683e-07 -0.56291244 -1.2803525e-07) triclinic box = (-8.342889 -7.4782767 -5.9899425) to (8.342889 7.4782767 5.9899425) with tilt (-5.3507683e-07 -0.56291244 -1.2803525e-07) triclinic box = (-8.342889 -7.4782767 -5.9914362) to (8.342889 7.4782767 5.9914362) with tilt (-5.3507683e-07 -0.56291244 -1.2803525e-07) triclinic box = (-8.342889 -7.4782767 -5.9914362) to (8.342889 7.4782767 5.9914362) with tilt (-5.3521027e-07 -0.56291244 -1.2803525e-07) triclinic box = (-8.342889 -7.4782767 -5.9914362) to (8.342889 7.4782767 5.9914362) with tilt (-5.3521027e-07 -0.56305282 -1.2803525e-07) triclinic box = (-8.342889 -7.4782767 -5.9914362) to (8.342889 7.4782767 5.9914362) with tilt (-5.3521027e-07 -0.56305282 -1.2806718e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209632 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002026421 estimated relative force accuracy = 6.1025066e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.063699668 -3.8219969 -9756.6708 -8656.8101 -8709.9309 0.023262154 -1746.9701 0.011424781 -88.137344 -9629.0854 -8543.6073 -8596.0334 0.022957961 -1724.1255 0.011275383 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449690341181721465 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449690341181721465 8.3449690341181721465 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449690341181721465 8.3449690341181721465 y final -7.4801411182387997911 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449690341181721465 8.3449690341181721465 y final -7.4801411182387997911 7.4801411182387997911 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449690341181721465 8.3449690341181721465 y final -7.4801411182387997911 7.4801411182387997911 z final -5.9929299660761170543 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449690341181721465 8.3449690341181721465 y final -7.4801411182387997911 7.4801411182387997911 z final -5.9929299660761170543 5.9929299660761170543 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449690341181721465 8.3449690341181721465 y final -7.4801411182387997911 7.4801411182387997911 z final -5.9929299660761170543 5.9929299660761170543 xy final -5.3534370586451414012e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449690341181721465 8.3449690341181721465 y final -7.4801411182387997911 7.4801411182387997911 z final -5.9929299660761170543 5.9929299660761170543 xy final -5.3534370586451414012e-07 xz final -0.56319319749782348339 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3449690341181721465 8.3449690341181721465 y final -7.4801411182387997911 7.4801411182387997911 z final -5.9929299660761170543 5.9929299660761170543 xy final -5.3534370586451414012e-07 xz final -0.56319319749782348339 yz final -1.28099112712675943e-07 remap Changing box ... triclinic box = (-8.344969 -7.4782767 -5.9914362) to (8.344969 7.4782767 5.9914362) with tilt (-5.3521027e-07 -0.56305282 -1.2806718e-07) triclinic box = (-8.344969 -7.4801411 -5.9914362) to (8.344969 7.4801411 5.9914362) with tilt (-5.3521027e-07 -0.56305282 -1.2806718e-07) triclinic box = (-8.344969 -7.4801411 -5.99293) to (8.344969 7.4801411 5.99293) with tilt (-5.3521027e-07 -0.56305282 -1.2806718e-07) triclinic box = (-8.344969 -7.4801411 -5.99293) to (8.344969 7.4801411 5.99293) with tilt (-5.3534371e-07 -0.56305282 -1.2806718e-07) triclinic box = (-8.344969 -7.4801411 -5.99293) to (8.344969 7.4801411 5.99293) with tilt (-5.3534371e-07 -0.5631932 -1.2806718e-07) triclinic box = (-8.344969 -7.4801411 -5.99293) to (8.344969 7.4801411 5.99293) with tilt (-5.3534371e-07 -0.5631932 -1.2809911e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920841 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020277917 estimated relative force accuracy = 6.1066345e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.069491865 -3.8219366 -10502.157 -9401.0707 -9454.712 0.022804188 -1748.1387 0.011877913 -88.135952 -10364.823 -9278.1354 -9331.0752 0.022505984 -1725.2788 0.011722588 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470490363699472169 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470490363699472169 8.3470490363699472169 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470490363699472169 8.3470490363699472169 y final -7.4820055601924986277 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470490363699472169 8.3470490363699472169 y final -7.4820055601924986277 7.4820055601924986277 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470490363699472169 8.3470490363699472169 y final -7.4820055601924986277 7.4820055601924986277 z final -5.9944237173139232056 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470490363699472169 8.3470490363699472169 y final -7.4820055601924986277 7.4820055601924986277 z final -5.9944237173139232056 5.9944237173139232056 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470490363699472169 8.3470490363699472169 y final -7.4820055601924986277 7.4820055601924986277 z final -5.9944237173139232056 5.9944237173139232056 xy final -5.3547714148412155507e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470490363699472169 8.3470490363699472169 y final -7.4820055601924986277 7.4820055601924986277 z final -5.9944237173139232056 5.9944237173139232056 xy final -5.3547714148412155507e-07 xz final -0.5633335746656944476 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3470490363699472169 8.3470490363699472169 y final -7.4820055601924986277 7.4820055601924986277 z final -5.9944237173139232056 5.9944237173139232056 xy final -5.3547714148412155507e-07 xz final -0.5633335746656944476 yz final -1.2813104170388050219e-07 remap Changing box ... triclinic box = (-8.347049 -7.4801411 -5.99293) to (8.347049 7.4801411 5.99293) with tilt (-5.3534371e-07 -0.5631932 -1.2809911e-07) triclinic box = (-8.347049 -7.4820056 -5.99293) to (8.347049 7.4820056 5.99293) with tilt (-5.3534371e-07 -0.5631932 -1.2809911e-07) triclinic box = (-8.347049 -7.4820056 -5.9944237) to (8.347049 7.4820056 5.9944237) with tilt (-5.3534371e-07 -0.5631932 -1.2809911e-07) triclinic box = (-8.347049 -7.4820056 -5.9944237) to (8.347049 7.4820056 5.9944237) with tilt (-5.3547714e-07 -0.5631932 -1.2809911e-07) triclinic box = (-8.347049 -7.4820056 -5.9944237) to (8.347049 7.4820056 5.9944237) with tilt (-5.3547714e-07 -0.56333357 -1.2809911e-07) triclinic box = (-8.347049 -7.4820056 -5.9944237) to (8.347049 7.4820056 5.9944237) with tilt (-5.3547714e-07 -0.56333357 -1.2813104e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207188 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020291632 estimated relative force accuracy = 6.1107648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.075289544 -3.8218454 -11239.821 -10144.296 -10191.643 0.022789761 -1749.3649 0.0097680003 -88.13385 -11092.841 -10011.642 -10058.369 0.022491746 -1726.4889 0.0096402667 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3491290386217222874 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3491290386217222874 8.3491290386217222874 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3491290386217222874 8.3491290386217222874 y final -7.4838700021461983525 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3491290386217222874 8.3491290386217222874 y final -7.4838700021461983525 7.4838700021461983525 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3491290386217222874 8.3491290386217222874 y final -7.4838700021461983525 7.4838700021461983525 z final -5.9959174685517293568 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3491290386217222874 8.3491290386217222874 y final -7.4838700021461983525 7.4838700021461983525 z final -5.9959174685517293568 5.9959174685517293568 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3491290386217222874 8.3491290386217222874 y final -7.4838700021461983525 7.4838700021461983525 z final -5.9959174685517293568 5.9959174685517293568 xy final -5.3561057710372886414e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3491290386217222874 8.3491290386217222874 y final -7.4838700021461983525 7.4838700021461983525 z final -5.9959174685517293568 5.9959174685517293568 xy final -5.3561057710372886414e-07 xz final -0.5634739518335653008 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3491290386217222874 8.3491290386217222874 y final -7.4838700021461983525 7.4838700021461983525 z final -5.9959174685517293568 5.9959174685517293568 xy final -5.3561057710372886414e-07 xz final -0.5634739518335653008 yz final -1.2816297069508506137e-07 remap Changing box ... triclinic box = (-8.349129 -7.4820056 -5.9944237) to (8.349129 7.4820056 5.9944237) with tilt (-5.3547714e-07 -0.56333357 -1.2813104e-07) triclinic box = (-8.349129 -7.48387 -5.9944237) to (8.349129 7.48387 5.9944237) with tilt (-5.3547714e-07 -0.56333357 -1.2813104e-07) triclinic box = (-8.349129 -7.48387 -5.9959175) to (8.349129 7.48387 5.9959175) with tilt (-5.3547714e-07 -0.56333357 -1.2813104e-07) triclinic box = (-8.349129 -7.48387 -5.9959175) to (8.349129 7.48387 5.9959175) with tilt (-5.3561058e-07 -0.56333357 -1.2813104e-07) triclinic box = (-8.349129 -7.48387 -5.9959175) to (8.349129 7.48387 5.9959175) with tilt (-5.3561058e-07 -0.56347395 -1.2813104e-07) triclinic box = (-8.349129 -7.48387 -5.9959175) to (8.349129 7.48387 5.9959175) with tilt (-5.3561058e-07 -0.56347395 -1.2816297e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205965 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020305356 estimated relative force accuracy = 6.1148976e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.081082412 -3.8217691 -11981.835 -10887.037 -10933.811 0.022714484 -1749.1094 0.010461499 -88.13209 -11825.151 -10744.67 -10790.833 0.022417453 -1726.2368 0.010324697 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90504 ave 90504 max 90504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90504 Ave neighs/atom = 419 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3512090408734938052 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3512090408734938052 8.3512090408734938052 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3512090408734938052 8.3512090408734938052 y final -7.4857344440998954127 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3512090408734938052 8.3512090408734938052 y final -7.4857344440998954127 7.4857344440998954127 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3512090408734938052 8.3512090408734938052 y final -7.4857344440998954127 7.4857344440998954127 z final -5.9974112197895337317 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3512090408734938052 8.3512090408734938052 y final -7.4857344440998954127 7.4857344440998954127 z final -5.9974112197895337317 5.9974112197895337317 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3512090408734938052 8.3512090408734938052 y final -7.4857344440998954127 7.4857344440998954127 z final -5.9974112197895337317 5.9974112197895337317 xy final -5.3574401272333606733e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3512090408734938052 8.3512090408734938052 y final -7.4857344440998954127 7.4857344440998954127 z final -5.9974112197895337317 5.9974112197895337317 xy final -5.3574401272333606733e-07 xz final -0.56361432900143604297 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3512090408734938052 8.3512090408734938052 y final -7.4857344440998954127 7.4857344440998954127 z final -5.9974112197895337317 5.9974112197895337317 xy final -5.3574401272333606733e-07 xz final -0.56361432900143604297 yz final -1.2819489968628959409e-07 remap Changing box ... triclinic box = (-8.351209 -7.48387 -5.9959175) to (8.351209 7.48387 5.9959175) with tilt (-5.3561058e-07 -0.56347395 -1.2816297e-07) triclinic box = (-8.351209 -7.4857344 -5.9959175) to (8.351209 7.4857344 5.9959175) with tilt (-5.3561058e-07 -0.56347395 -1.2816297e-07) triclinic box = (-8.351209 -7.4857344 -5.9974112) to (8.351209 7.4857344 5.9974112) with tilt (-5.3561058e-07 -0.56347395 -1.2816297e-07) triclinic box = (-8.351209 -7.4857344 -5.9974112) to (8.351209 7.4857344 5.9974112) with tilt (-5.3574401e-07 -0.56347395 -1.2816297e-07) triclinic box = (-8.351209 -7.4857344 -5.9974112) to (8.351209 7.4857344 5.9974112) with tilt (-5.3574401e-07 -0.56361433 -1.2816297e-07) triclinic box = (-8.351209 -7.4857344 -5.9974112) to (8.351209 7.4857344 5.9974112) with tilt (-5.3574401e-07 -0.56361433 -1.281949e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204743 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020319088 estimated relative force accuracy = 6.1190329e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.086871975 -3.8216879 -12723.474 -11627.624 -11674.661 0.022666374 -1750.4238 0.010438342 -88.130218 -12557.093 -11475.573 -11521.994 0.022369972 -1727.534 0.010301842 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532890431252688757 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532890431252688757 8.3532890431252688757 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532890431252688757 8.3532890431252688757 y final -7.4875988860535951375 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532890431252688757 8.3532890431252688757 y final -7.4875988860535951375 7.4875988860535951375 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532890431252688757 8.3532890431252688757 y final -7.4875988860535951375 7.4875988860535951375 z final -5.998904971027339883 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532890431252688757 8.3532890431252688757 y final -7.4875988860535951375 7.4875988860535951375 z final -5.998904971027339883 5.998904971027339883 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532890431252688757 8.3532890431252688757 y final -7.4875988860535951375 7.4875988860535951375 z final -5.998904971027339883 5.998904971027339883 xy final -5.3587744834294348228e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532890431252688757 8.3532890431252688757 y final -7.4875988860535951375 7.4875988860535951375 z final -5.998904971027339883 5.998904971027339883 xy final -5.3587744834294348228e-07 xz final -0.56375470616930700718 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3532890431252688757 8.3532890431252688757 y final -7.4875988860535951375 7.4875988860535951375 z final -5.998904971027339883 5.998904971027339883 xy final -5.3587744834294348228e-07 xz final -0.56375470616930700718 yz final -1.2822682867749417974e-07 remap Changing box ... triclinic box = (-8.353289 -7.4857344 -5.9974112) to (8.353289 7.4857344 5.9974112) with tilt (-5.3574401e-07 -0.56361433 -1.281949e-07) triclinic box = (-8.353289 -7.4875989 -5.9974112) to (8.353289 7.4875989 5.9974112) with tilt (-5.3574401e-07 -0.56361433 -1.281949e-07) triclinic box = (-8.353289 -7.4875989 -5.998905) to (8.353289 7.4875989 5.998905) with tilt (-5.3574401e-07 -0.56361433 -1.281949e-07) triclinic box = (-8.353289 -7.4875989 -5.998905) to (8.353289 7.4875989 5.998905) with tilt (-5.3587745e-07 -0.56361433 -1.281949e-07) triclinic box = (-8.353289 -7.4875989 -5.998905) to (8.353289 7.4875989 5.998905) with tilt (-5.3587745e-07 -0.56375471 -1.281949e-07) triclinic box = (-8.353289 -7.4875989 -5.998905) to (8.353289 7.4875989 5.998905) with tilt (-5.3587745e-07 -0.56375471 -1.2822683e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203521 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020332828 estimated relative force accuracy = 6.1231706e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.092665489 -3.8216076 -13466.045 -12368.92 -12416.52 0.022570527 -1751.6057 0.011218758 -88.128366 -13289.954 -12207.175 -12254.153 0.022275379 -1728.7005 0.011072053 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553690453770439461 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553690453770439461 8.3553690453770439461 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553690453770439461 8.3553690453770439461 y final -7.4894633280072939741 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553690453770439461 8.3553690453770439461 y final -7.4894633280072939741 7.4894633280072939741 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553690453770439461 8.3553690453770439461 y final -7.4894633280072939741 7.4894633280072939741 z final -6.0003987222651460343 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553690453770439461 8.3553690453770439461 y final -7.4894633280072939741 7.4894633280072939741 z final -6.0003987222651460343 6.0003987222651460343 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553690453770439461 8.3553690453770439461 y final -7.4894633280072939741 7.4894633280072939741 z final -6.0003987222651460343 6.0003987222651460343 xy final -5.3601088396255079135e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553690453770439461 8.3553690453770439461 y final -7.4894633280072939741 7.4894633280072939741 z final -6.0003987222651460343 6.0003987222651460343 xy final -5.3601088396255079135e-07 xz final -0.56389508333717786037 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3553690453770439461 8.3553690453770439461 y final -7.4894633280072939741 7.4894633280072939741 z final -6.0003987222651460343 6.0003987222651460343 xy final -5.3601088396255079135e-07 xz final -0.56389508333717786037 yz final -1.2825875766869873893e-07 remap Changing box ... triclinic box = (-8.355369 -7.4875989 -5.998905) to (8.355369 7.4875989 5.998905) with tilt (-5.3587745e-07 -0.56375471 -1.2822683e-07) triclinic box = (-8.355369 -7.4894633 -5.998905) to (8.355369 7.4894633 5.998905) with tilt (-5.3587745e-07 -0.56375471 -1.2822683e-07) triclinic box = (-8.355369 -7.4894633 -6.0003987) to (8.355369 7.4894633 6.0003987) with tilt (-5.3587745e-07 -0.56375471 -1.2822683e-07) triclinic box = (-8.355369 -7.4894633 -6.0003987) to (8.355369 7.4894633 6.0003987) with tilt (-5.3601088e-07 -0.56375471 -1.2822683e-07) triclinic box = (-8.355369 -7.4894633 -6.0003987) to (8.355369 7.4894633 6.0003987) with tilt (-5.3601088e-07 -0.56389508 -1.2822683e-07) triclinic box = (-8.355369 -7.4894633 -6.0003987) to (8.355369 7.4894633 6.0003987) with tilt (-5.3601088e-07 -0.56389508 -1.2825876e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28828868 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00027985364 estimated relative force accuracy = 8.4277093e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18225 7200 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 13.98 | 13.98 | 13.98 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.09849015 -3.8215224 -14208.859 -13109.72 -13158.295 0.021951678 -1753.2613 0.01174333 -88.126401 -14023.054 -12938.288 -12986.227 0.021664621 -1730.3344 0.011589766 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574490476288172403 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574490476288172403 8.3574490476288172403 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574490476288172403 8.3574490476288172403 y final -7.4913277699609919225 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574490476288172403 8.3574490476288172403 y final -7.4913277699609919225 7.4913277699609919225 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574490476288172403 8.3574490476288172403 y final -7.4913277699609919225 7.4913277699609919225 z final -6.0018924735029512973 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574490476288172403 8.3574490476288172403 y final -7.4913277699609919225 7.4913277699609919225 z final -6.0018924735029512973 6.0018924735029512973 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574490476288172403 8.3574490476288172403 y final -7.4913277699609919225 7.4913277699609919225 z final -6.0018924735029512973 6.0018924735029512973 xy final -5.3614431958215799454e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574490476288172403 8.3574490476288172403 y final -7.4913277699609919225 7.4913277699609919225 z final -6.0018924735029512973 6.0018924735029512973 xy final -5.3614431958215799454e-07 xz final -0.56403546050504860254 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3574490476288172403 8.3574490476288172403 y final -7.4913277699609919225 7.4913277699609919225 z final -6.0018924735029512973 6.0018924735029512973 xy final -5.3614431958215799454e-07 xz final -0.56403546050504860254 yz final -1.2829068665990327165e-07 remap Changing box ... triclinic box = (-8.357449 -7.4894633 -6.0003987) to (8.357449 7.4894633 6.0003987) with tilt (-5.3601088e-07 -0.56389508 -1.2825876e-07) triclinic box = (-8.357449 -7.4913278 -6.0003987) to (8.357449 7.4913278 6.0003987) with tilt (-5.3601088e-07 -0.56389508 -1.2825876e-07) triclinic box = (-8.357449 -7.4913278 -6.0018925) to (8.357449 7.4913278 6.0018925) with tilt (-5.3601088e-07 -0.56389508 -1.2825876e-07) triclinic box = (-8.357449 -7.4913278 -6.0018925) to (8.357449 7.4913278 6.0018925) with tilt (-5.3614432e-07 -0.56389508 -1.2825876e-07) triclinic box = (-8.357449 -7.4913278 -6.0018925) to (8.357449 7.4913278 6.0018925) with tilt (-5.3614432e-07 -0.56403546 -1.2825876e-07) triclinic box = (-8.357449 -7.4913278 -6.0018925) to (8.357449 7.4913278 6.0018925) with tilt (-5.3614432e-07 -0.56403546 -1.2829069e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201077 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020360332 estimated relative force accuracy = 6.1314534e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.10425456 -3.8214301 -14948.838 -13848.547 -13897.82 0.024329085 -1754.09 0.010738934 -88.124273 -14753.356 -13667.453 -13716.081 0.02401094 -1731.1522 0.010598504 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90288 ave 90288 max 90288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90288 Ave neighs/atom = 418 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595290498805923107 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595290498805923107 8.3595290498805923107 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595290498805923107 8.3595290498805923107 y final -7.493192211914690759 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595290498805923107 8.3595290498805923107 y final -7.493192211914690759 7.493192211914690759 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595290498805923107 8.3595290498805923107 y final -7.493192211914690759 7.493192211914690759 z final -6.0033862247407574486 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595290498805923107 8.3595290498805923107 y final -7.493192211914690759 7.493192211914690759 z final -6.0033862247407574486 6.0033862247407574486 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595290498805923107 8.3595290498805923107 y final -7.493192211914690759 7.493192211914690759 z final -6.0033862247407574486 6.0033862247407574486 xy final -5.3627775520176540948e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595290498805923107 8.3595290498805923107 y final -7.493192211914690759 7.493192211914690759 z final -6.0033862247407574486 6.0033862247407574486 xy final -5.3627775520176540948e-07 xz final -0.56417583767291945573 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3595290498805923107 8.3595290498805923107 y final -7.493192211914690759 7.493192211914690759 z final -6.0033862247407574486 6.0033862247407574486 xy final -5.3627775520176540948e-07 xz final -0.56417583767291945573 yz final -1.2832261565110783083e-07 remap Changing box ... triclinic box = (-8.359529 -7.4913278 -6.0018925) to (8.359529 7.4913278 6.0018925) with tilt (-5.3614432e-07 -0.56403546 -1.2829069e-07) triclinic box = (-8.359529 -7.4931922 -6.0018925) to (8.359529 7.4931922 6.0018925) with tilt (-5.3614432e-07 -0.56403546 -1.2829069e-07) triclinic box = (-8.359529 -7.4931922 -6.0033862) to (8.359529 7.4931922 6.0033862) with tilt (-5.3614432e-07 -0.56403546 -1.2829069e-07) triclinic box = (-8.359529 -7.4931922 -6.0033862) to (8.359529 7.4931922 6.0033862) with tilt (-5.3627776e-07 -0.56403546 -1.2829069e-07) triclinic box = (-8.359529 -7.4931922 -6.0033862) to (8.359529 7.4931922 6.0033862) with tilt (-5.3627776e-07 -0.56417584 -1.2829069e-07) triclinic box = (-8.359529 -7.4931922 -6.0033862) to (8.359529 7.4931922 6.0033862) with tilt (-5.3627776e-07 -0.56417584 -1.2832262e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199855 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020374096 estimated relative force accuracy = 6.1355985e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.11004993 -3.8213347 -15689.082 -14587.688 -14637.247 0.022921426 -1755.4551 0.011503826 -88.122072 -15483.921 -14396.929 -14445.839 0.022621689 -1732.4995 0.011353393 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90288 ave 90288 max 90288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90288 Ave neighs/atom = 418 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616090521323656048 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616090521323656048 8.3616090521323656048 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616090521323656048 8.3616090521323656048 y final -7.4950566538683887075 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616090521323656048 8.3616090521323656048 y final -7.4950566538683887075 7.4950566538683887075 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616090521323656048 8.3616090521323656048 y final -7.4950566538683887075 7.4950566538683887075 z final -6.0048799759785618235 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616090521323656048 8.3616090521323656048 y final -7.4950566538683887075 7.4950566538683887075 z final -6.0048799759785618235 6.0048799759785618235 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616090521323656048 8.3616090521323656048 y final -7.4950566538683887075 7.4950566538683887075 z final -6.0048799759785618235 6.0048799759785618235 xy final -5.3641119082137261268e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616090521323656048 8.3616090521323656048 y final -7.4950566538683887075 7.4950566538683887075 z final -6.0048799759785618235 6.0048799759785618235 xy final -5.3641119082137261268e-07 xz final -0.56431621484079030893 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3616090521323656048 8.3616090521323656048 y final -7.4950566538683887075 7.4950566538683887075 z final -6.0048799759785618235 6.0048799759785618235 xy final -5.3641119082137261268e-07 xz final -0.56431621484079030893 yz final -1.2835454464231239002e-07 remap Changing box ... triclinic box = (-8.3616091 -7.4931922 -6.0033862) to (8.3616091 7.4931922 6.0033862) with tilt (-5.3627776e-07 -0.56417584 -1.2832262e-07) triclinic box = (-8.3616091 -7.4950567 -6.0033862) to (8.3616091 7.4950567 6.0033862) with tilt (-5.3627776e-07 -0.56417584 -1.2832262e-07) triclinic box = (-8.3616091 -7.4950567 -6.00488) to (8.3616091 7.4950567 6.00488) with tilt (-5.3627776e-07 -0.56417584 -1.2832262e-07) triclinic box = (-8.3616091 -7.4950567 -6.00488) to (8.3616091 7.4950567 6.00488) with tilt (-5.3641119e-07 -0.56417584 -1.2832262e-07) triclinic box = (-8.3616091 -7.4950567 -6.00488) to (8.3616091 7.4950567 6.00488) with tilt (-5.3641119e-07 -0.56431621 -1.2832262e-07) triclinic box = (-8.3616091 -7.4950567 -6.00488) to (8.3616091 7.4950567 6.00488) with tilt (-5.3641119e-07 -0.56431621 -1.2835454e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198633 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020387869 estimated relative force accuracy = 6.1397461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0.11584479 -3.8212352 -16428.766 -15326.187 -15376.22 0.023354218 -1756.6337 0.012251149 -88.119779 -16213.931 -15125.77 -15175.149 0.023048822 -1733.6626 0.012090944 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5330 ave 5330 max 5330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90216 Ave neighs/atom = 417.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 54.625108503720049669 found at scale 0.99975000000000002753 at step number -1 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 8.3179290048451086648 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 8.3179290048451086648 y final -7.4559033728407184682 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 8.3179290048451086648 y final -7.4559033728407184682 7.4559033728407184682 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 8.3179290048451086648 y final -7.4559033728407184682 7.4559033728407184682 z final -5.9735111999846450814 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 8.3179290048451086648 y final -7.4559033728407184682 7.4559033728407184682 z final -5.9735111999846450814 5.9735111999846450814 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 8.3179290048451086648 y final -7.4559033728407184682 7.4559033728407184682 z final -5.9735111999846450814 5.9735111999846450814 xy final -5.3360904280961922809e-07 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 8.3179290048451086648 y final -7.4559033728407184682 7.4559033728407184682 z final -5.9735111999846450814 5.9735111999846450814 xy final -5.3360904280961922809e-07 xz final -0.56136829431550261393 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3179290048451086648 8.3179290048451086648 y final -7.4559033728407184682 7.4559033728407184682 z final -5.9735111999846450814 5.9735111999846450814 xy final -5.3360904280961922809e-07 xz final -0.56136829431550261393 yz final -1.2768403582701672652e-07 remap Changing box ... triclinic box = (-8.317929 -7.4950567 -6.00488) to (8.317929 7.4950567 6.00488) with tilt (-5.3641119e-07 -0.56431621 -1.2835454e-07) triclinic box = (-8.317929 -7.4559034 -6.00488) to (8.317929 7.4559034 6.00488) with tilt (-5.3641119e-07 -0.56431621 -1.2835454e-07) triclinic box = (-8.317929 -7.4559034 -5.9735112) to (8.317929 7.4559034 5.9735112) with tilt (-5.3641119e-07 -0.56431621 -1.2835454e-07) triclinic box = (-8.317929 -7.4559034 -5.9735112) to (8.317929 7.4559034 5.9735112) with tilt (-5.3360904e-07 -0.56431621 -1.2835454e-07) triclinic box = (-8.317929 -7.4559034 -5.9735112) to (8.317929 7.4559034 5.9735112) with tilt (-5.3360904e-07 -0.56136829 -1.2835454e-07) triclinic box = (-8.317929 -7.4559034 -5.9735112) to (8.317929 7.4559034 5.9735112) with tilt (-5.3360904e-07 -0.56136829 -1.2768404e-07) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29224306 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020100357 estimated relative force accuracy = 6.0531629e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3653 0 -3.822389 -763.2376 321.17866 276.01227 0.022366426 -1734.4938 0.012096868 -88.146386 -753.25695 316.97869 272.40293 0.022073946 -1711.8123 0.011938681 3666 0 -3.8224054 -61.24441 58.535754 7.9900269 0.0033271118 -123.26498 0.00068967788 -88.146763 -60.443533 57.770298 7.8855434 0.003283604 -121.65307 0.00068065915 Loop time of 0.17422 on 1 procs for 13 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1463861985721 -88.1467634769981 -88.1467634769981 Force two-norm initial, final = 109.48284 8.0957474 Force max component initial, final = 102.9651 7.2583231 Final line search alpha, max atom move = 2.6908764e-08 1.953125e-07 Iterations, force evaluations = 13 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062113 | 0.062113 | 0.062113 | 0.0 | 35.65 Bond | 0.014404 | 0.014404 | 0.014404 | 0.0 | 8.27 Kspace | 0.035002 | 0.035002 | 0.035002 | 0.0 | 20.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063366 | 0.00063366 | 0.00063366 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.827e-05 | 2.827e-05 | 2.827e-05 | 0.0 | 0.02 Other | | 0.06204 | | | 35.61 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29225502 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020079791 estimated relative force accuracy = 6.0469695e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3666 0.031025892 -3.8224054 -62.24065 56.131431 6.3618453 0.0033261269 -122.21576 0.00069084636 -88.146763 -61.426746 55.397415 6.2786531 0.003282632 -120.61757 0.00068181235 3911 0.00080457713 -3.8224233 -1058.6496 -483.30395 -408.20565 0.0089694109 -1094.84 0.0050018426 -88.147175 -1044.806 -476.98391 -402.86766 0.0088521203 -1080.523 0.0049364348 Loop time of 0.853639 on 1 procs for 245 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.1467634645035 -88.147174305757 -88.1471750318828 Force two-norm initial, final = 9.3942781 0.23032921 Force max component initial, final = 0.71547406 0.018553989 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 245 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47593 | 0.47593 | 0.47593 | 0.0 | 55.75 Bond | 0.10791 | 0.10791 | 0.10791 | 0.0 | 12.64 Kspace | 0.26344 | 0.26344 | 0.26344 | 0.0 | 30.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048986 | 0.0048986 | 0.0048986 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001459 | | | 0.17 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 15 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.3146591829789251449 variable xhi_orig string $(xhi) variable xhi_orig string 8.3146591829789251449 variable ylo_orig string $(ylo) variable ylo_orig string -7.4575959158506544 variable yhi_orig string $(yhi) variable yhi_orig string 7.4575959158506544 variable zlo_orig string $(zlo) variable zlo_orig string -5.9741904863228914024 variable zhi_orig string $(zhi) variable zhi_orig string 5.9741904863228914024 variable xy_orig string $(xy) variable xy_orig string -2.6805187642887840119e-07 variable xz_orig string $(xz) variable xz_orig string -0.58133132392713104952 variable yz_orig string $(yz) variable yz_orig string -2.5803219977031695938e-08 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2730858870640311409 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2730858870640311409 8.2730858870640311409 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2730858870640311409 8.2730858870640311409 y final -7.4203079362714010614 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2730858870640311409 8.2730858870640311409 y final -7.4203079362714010614 7.4203079362714010614 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2730858870640311409 8.2730858870640311409 y final -7.4203079362714010614 7.4203079362714010614 z final -5.9443195338912770964 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2730858870640311409 8.2730858870640311409 y final -7.4203079362714010614 7.4203079362714010614 z final -5.9443195338912770964 5.9443195338912770964 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2730858870640311409 8.2730858870640311409 y final -7.4203079362714010614 7.4203079362714010614 z final -5.9443195338912770964 5.9443195338912770964 xy final -2.6671161704673401051e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2730858870640311409 8.2730858870640311409 y final -7.4203079362714010614 7.4203079362714010614 z final -5.9443195338912770964 5.9443195338912770964 xy final -2.6671161704673401051e-07 xz final -0.57842466730749542148 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2730858870640311409 8.2730858870640311409 y final -7.4203079362714010614 7.4203079362714010614 z final -5.9443195338912770964 5.9443195338912770964 xy final -2.6671161704673401051e-07 xz final -0.57842466730749542148 yz final -2.5674203877146537524e-08 remap Changing box ... triclinic box = (-8.2730859 -7.4575959 -5.9741905) to (8.2730859 7.4575959 5.9741905) with tilt (-2.6805188e-07 -0.58133132 -2.580322e-08) triclinic box = (-8.2730859 -7.4203079 -5.9741905) to (8.2730859 7.4203079 5.9741905) with tilt (-2.6805188e-07 -0.58133132 -2.580322e-08) triclinic box = (-8.2730859 -7.4203079 -5.9443195) to (8.2730859 7.4203079 5.9443195) with tilt (-2.6805188e-07 -0.58133132 -2.580322e-08) triclinic box = (-8.2730859 -7.4203079 -5.9443195) to (8.2730859 7.4203079 5.9443195) with tilt (-2.6671162e-07 -0.58133132 -2.580322e-08) triclinic box = (-8.2730859 -7.4203079 -5.9443195) to (8.2730859 7.4203079 5.9443195) with tilt (-2.6671162e-07 -0.57842467 -2.580322e-08) triclinic box = (-8.2730859 -7.4203079 -5.9443195) to (8.2730859 7.4203079 5.9443195) with tilt (-2.6671162e-07 -0.57842467 -2.5674204e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29249967 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019809687 estimated relative force accuracy = 5.9656283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.11559764 -3.8215749 14166.64 14723.949 14808.019 0.0097786874 -1079.6453 0.0046294789 -88.127611 13981.387 14531.407 14614.378 0.0096508141 -1065.5271 0.0045689405 Loop time of 5.81e-07 on 1 procs for 0 steps with 216 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14375.724085148847735 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2751645518597758411 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2751645518597758411 8.2751645518597758411 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2751645518597758411 8.2751645518597758411 y final -7.4221723352503632398 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2751645518597758411 8.2751645518597758411 y final -7.4221723352503632398 7.4221723352503632398 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2751645518597758411 8.2751645518597758411 y final -7.4221723352503632398 7.4221723352503632398 z final -5.9458130815128571456 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2751645518597758411 8.2751645518597758411 y final -7.4221723352503632398 7.4221723352503632398 z final -5.9458130815128571456 5.9458130815128571456 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2751645518597758411 8.2751645518597758411 y final -7.4221723352503632398 7.4221723352503632398 z final -5.9458130815128571456 5.9458130815128571456 xy final -2.667786300158412274e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2751645518597758411 8.2751645518597758411 y final -7.4221723352503632398 7.4221723352503632398 z final -5.9458130815128571456 5.9458130815128571456 xy final -2.667786300158412274e-07 xz final -0.57857000013847714737 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2751645518597758411 8.2751645518597758411 y final -7.4221723352503632398 7.4221723352503632398 z final -5.9458130815128571456 5.9458130815128571456 xy final -2.667786300158412274e-07 xz final -0.57857000013847714737 yz final -2.5680654682140794287e-08 remap Changing box ... triclinic box = (-8.2751646 -7.4203079 -5.9443195) to (8.2751646 7.4203079 5.9443195) with tilt (-2.6671162e-07 -0.57842467 -2.5674204e-08) triclinic box = (-8.2751646 -7.4221723 -5.9443195) to (8.2751646 7.4221723 5.9443195) with tilt (-2.6671162e-07 -0.57842467 -2.5674204e-08) triclinic box = (-8.2751646 -7.4221723 -5.9458131) to (8.2751646 7.4221723 5.9458131) with tilt (-2.6671162e-07 -0.57842467 -2.5674204e-08) triclinic box = (-8.2751646 -7.4221723 -5.9458131) to (8.2751646 7.4221723 5.9458131) with tilt (-2.6677863e-07 -0.57842467 -2.5674204e-08) triclinic box = (-8.2751646 -7.4221723 -5.9458131) to (8.2751646 7.4221723 5.9458131) with tilt (-2.6677863e-07 -0.57857 -2.5674204e-08) triclinic box = (-8.2751646 -7.4221723 -5.9458131) to (8.2751646 7.4221723 5.9458131) with tilt (-2.6677863e-07 -0.57857 -2.5680655e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29248743 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019823115 estimated relative force accuracy = 5.9696721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.10982053 -3.8216651 13397.822 13956.041 14039.708 0.010475546 -1080.4899 0.0049840625 -88.129691 13222.623 13773.542 13856.115 0.01033856 -1066.3607 0.0049188873 Loop time of 4.7e-07 on 1 procs for 0 steps with 216 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13617.426426598000035 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2772432166555205413 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2772432166555205413 8.2772432166555205413 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2772432166555205413 8.2772432166555205413 y final -7.4240367342293271946 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2772432166555205413 8.2772432166555205413 y final -7.4240367342293271946 7.4240367342293271946 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2772432166555205413 8.2772432166555205413 y final -7.4240367342293271946 7.4240367342293271946 z final -5.9473066291344389711 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2772432166555205413 8.2772432166555205413 y final -7.4240367342293271946 7.4240367342293271946 z final -5.9473066291344389711 5.9473066291344389711 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2772432166555205413 8.2772432166555205413 y final -7.4240367342293271946 7.4240367342293271946 z final -5.9473066291344389711 5.9473066291344389711 xy final -2.6684564298494844428e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2772432166555205413 8.2772432166555205413 y final -7.4240367342293271946 7.4240367342293271946 z final -5.9473066291344389711 5.9473066291344389711 xy final -2.6684564298494844428e-07 xz final -0.57871533296945898428 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2772432166555205413 8.2772432166555205413 y final -7.4240367342293271946 7.4240367342293271946 z final -5.9473066291344389711 5.9473066291344389711 xy final -2.6684564298494844428e-07 xz final -0.57871533296945898428 yz final -2.5687105487135054358e-08 remap Changing box ... triclinic box = (-8.2772432 -7.4221723 -5.9458131) to (8.2772432 7.4221723 5.9458131) with tilt (-2.6677863e-07 -0.57857 -2.5680655e-08) triclinic box = (-8.2772432 -7.4240367 -5.9458131) to (8.2772432 7.4240367 5.9458131) with tilt (-2.6677863e-07 -0.57857 -2.5680655e-08) triclinic box = (-8.2772432 -7.4240367 -5.9473066) to (8.2772432 7.4240367 5.9473066) with tilt (-2.6677863e-07 -0.57857 -2.5680655e-08) triclinic box = (-8.2772432 -7.4240367 -5.9473066) to (8.2772432 7.4240367 5.9473066) with tilt (-2.6684564e-07 -0.57857 -2.5680655e-08) triclinic box = (-8.2772432 -7.4240367 -5.9473066) to (8.2772432 7.4240367 5.9473066) with tilt (-2.6684564e-07 -0.57871533 -2.5680655e-08) triclinic box = (-8.2772432 -7.4240367 -5.9473066) to (8.2772432 7.4240367 5.9473066) with tilt (-2.6684564e-07 -0.57871533 -2.5687105e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29247519 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019836551 estimated relative force accuracy = 5.9737184e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.10404284 -3.8217447 12631.589 13190.131 13273.897 0.010504829 -1081.2038 0.0031961112 -88.131528 12466.409 13017.647 13100.318 0.010367461 -1067.0652 0.0031543165 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12861.458235392814458 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2793218814512652415 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2793218814512652415 8.2793218814512652415 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2793218814512652415 8.2793218814512652415 y final -7.425901133208289373 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2793218814512652415 8.2793218814512652415 y final -7.425901133208289373 7.425901133208289373 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2793218814512652415 8.2793218814512652415 y final -7.425901133208289373 7.425901133208289373 z final -5.9488001767560190203 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2793218814512652415 8.2793218814512652415 y final -7.425901133208289373 7.425901133208289373 z final -5.9488001767560190203 5.9488001767560190203 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2793218814512652415 8.2793218814512652415 y final -7.425901133208289373 7.425901133208289373 z final -5.9488001767560190203 5.9488001767560190203 xy final -2.6691265595405566117e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2793218814512652415 8.2793218814512652415 y final -7.425901133208289373 7.425901133208289373 z final -5.9488001767560190203 5.9488001767560190203 xy final -2.6691265595405566117e-07 xz final -0.57886066580044071017 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2793218814512652415 8.2793218814512652415 y final -7.425901133208289373 7.425901133208289373 z final -5.9488001767560190203 5.9488001767560190203 xy final -2.6691265595405566117e-07 xz final -0.57886066580044071017 yz final -2.5693556292129311121e-08 remap Changing box ... triclinic box = (-8.2793219 -7.4240367 -5.9473066) to (8.2793219 7.4240367 5.9473066) with tilt (-2.6684564e-07 -0.57871533 -2.5687105e-08) triclinic box = (-8.2793219 -7.4259011 -5.9473066) to (8.2793219 7.4259011 5.9473066) with tilt (-2.6684564e-07 -0.57871533 -2.5687105e-08) triclinic box = (-8.2793219 -7.4259011 -5.9488002) to (8.2793219 7.4259011 5.9488002) with tilt (-2.6684564e-07 -0.57871533 -2.5687105e-08) triclinic box = (-8.2793219 -7.4259011 -5.9488002) to (8.2793219 7.4259011 5.9488002) with tilt (-2.6691266e-07 -0.57871533 -2.5687105e-08) triclinic box = (-8.2793219 -7.4259011 -5.9488002) to (8.2793219 7.4259011 5.9488002) with tilt (-2.6691266e-07 -0.57886067 -2.5687105e-08) triclinic box = (-8.2793219 -7.4259011 -5.9488002) to (8.2793219 7.4259011 5.9488002) with tilt (-2.6691266e-07 -0.57886067 -2.5693556e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29246296 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019849995 estimated relative force accuracy = 5.9777671e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.098259899 -3.8218223 11865.63 12423.851 12508.065 0.011634536 -1081.4144 0.0057270284 -88.133317 11710.466 12261.387 12344.5 0.011482394 -1067.273 0.0056521376 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12105.451247046603385 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2814005462470099417 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2814005462470099417 8.2814005462470099417 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2814005462470099417 8.2814005462470099417 y final -7.4277655321872515515 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2814005462470099417 8.2814005462470099417 y final -7.4277655321872515515 7.4277655321872515515 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2814005462470099417 8.2814005462470099417 y final -7.4277655321872515515 7.4277655321872515515 z final -5.9502937243775999576 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2814005462470099417 8.2814005462470099417 y final -7.4277655321872515515 7.4277655321872515515 z final -5.9502937243775999576 5.9502937243775999576 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2814005462470099417 8.2814005462470099417 y final -7.4277655321872515515 7.4277655321872515515 z final -5.9502937243775999576 5.9502937243775999576 xy final -2.6697966892316287806e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2814005462470099417 8.2814005462470099417 y final -7.4277655321872515515 7.4277655321872515515 z final -5.9502937243775999576 5.9502937243775999576 xy final -2.6697966892316287806e-07 xz final -0.57900599863142254708 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2814005462470099417 8.2814005462470099417 y final -7.4277655321872515515 7.4277655321872515515 z final -5.9502937243775999576 5.9502937243775999576 xy final -2.6697966892316287806e-07 xz final -0.57900599863142254708 yz final -2.5700007097123567884e-08 remap Changing box ... triclinic box = (-8.2814005 -7.4259011 -5.9488002) to (8.2814005 7.4259011 5.9488002) with tilt (-2.6691266e-07 -0.57886067 -2.5693556e-08) triclinic box = (-8.2814005 -7.4277655 -5.9488002) to (8.2814005 7.4277655 5.9488002) with tilt (-2.6691266e-07 -0.57886067 -2.5693556e-08) triclinic box = (-8.2814005 -7.4277655 -5.9502937) to (8.2814005 7.4277655 5.9502937) with tilt (-2.6691266e-07 -0.57886067 -2.5693556e-08) triclinic box = (-8.2814005 -7.4277655 -5.9502937) to (8.2814005 7.4277655 5.9502937) with tilt (-2.6697967e-07 -0.57886067 -2.5693556e-08) triclinic box = (-8.2814005 -7.4277655 -5.9502937) to (8.2814005 7.4277655 5.9502937) with tilt (-2.6697967e-07 -0.579006 -2.5693556e-08) triclinic box = (-8.2814005 -7.4277655 -5.9502937) to (8.2814005 7.4277655 5.9502937) with tilt (-2.6697967e-07 -0.579006 -2.5700007e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29245072 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019863448 estimated relative force accuracy = 5.9818183e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.092484313 -3.8218923 11099.85 11660.493 11742.723 0.010990363 -1082.1456 0.0054129972 -88.13493 10954.7 11508.012 11589.166 0.010846645 -1067.9947 0.0053422129 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11350.626228678298503 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2834792110427546419 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2834792110427546419 8.2834792110427546419 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2834792110427546419 8.2834792110427546419 y final -7.4296299311662146181 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2834792110427546419 8.2834792110427546419 y final -7.4296299311662146181 7.4296299311662146181 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2834792110427546419 8.2834792110427546419 y final -7.4296299311662146181 7.4296299311662146181 z final -5.9517872719991800068 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2834792110427546419 8.2834792110427546419 y final -7.4296299311662146181 7.4296299311662146181 z final -5.9517872719991800068 5.9517872719991800068 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2834792110427546419 8.2834792110427546419 y final -7.4296299311662146181 7.4296299311662146181 z final -5.9517872719991800068 5.9517872719991800068 xy final -2.6704668189227009494e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2834792110427546419 8.2834792110427546419 y final -7.4296299311662146181 7.4296299311662146181 z final -5.9517872719991800068 5.9517872719991800068 xy final -2.6704668189227009494e-07 xz final -0.57915133146240427298 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2834792110427546419 8.2834792110427546419 y final -7.4296299311662146181 7.4296299311662146181 z final -5.9517872719991800068 5.9517872719991800068 xy final -2.6704668189227009494e-07 xz final -0.57915133146240427298 yz final -2.5706457902117824646e-08 remap Changing box ... triclinic box = (-8.2834792 -7.4277655 -5.9502937) to (8.2834792 7.4277655 5.9502937) with tilt (-2.6697967e-07 -0.579006 -2.5700007e-08) triclinic box = (-8.2834792 -7.4296299 -5.9502937) to (8.2834792 7.4296299 5.9502937) with tilt (-2.6697967e-07 -0.579006 -2.5700007e-08) triclinic box = (-8.2834792 -7.4296299 -5.9517873) to (8.2834792 7.4296299 5.9517873) with tilt (-2.6697967e-07 -0.579006 -2.5700007e-08) triclinic box = (-8.2834792 -7.4296299 -5.9517873) to (8.2834792 7.4296299 5.9517873) with tilt (-2.6704668e-07 -0.579006 -2.5700007e-08) triclinic box = (-8.2834792 -7.4296299 -5.9517873) to (8.2834792 7.4296299 5.9517873) with tilt (-2.6704668e-07 -0.57915133 -2.5700007e-08) triclinic box = (-8.2834792 -7.4296299 -5.9517873) to (8.2834792 7.4296299 5.9517873) with tilt (-2.6704668e-07 -0.57915133 -2.5706458e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29243849 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019876908 estimated relative force accuracy = 5.9858719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.086705807 -3.8219608 10334.615 10896.243 10978.441 0.010919775 -1083.7406 0.0049992577 -88.13651 10199.472 10753.756 10834.879 0.01077698 -1069.5688 0.0049338837 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92160 ave 92160 max 92160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92160 Ave neighs/atom = 426.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10596.035708894156414 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2855578758384993421 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2855578758384993421 8.2855578758384993421 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2855578758384993421 8.2855578758384993421 y final -7.4314943301451776847 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2855578758384993421 8.2855578758384993421 y final -7.4314943301451776847 7.4314943301451776847 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2855578758384993421 8.2855578758384993421 y final -7.4314943301451776847 7.4314943301451776847 z final -5.9532808196207618323 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2855578758384993421 8.2855578758384993421 y final -7.4314943301451776847 7.4314943301451776847 z final -5.9532808196207618323 5.9532808196207618323 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2855578758384993421 8.2855578758384993421 y final -7.4314943301451776847 7.4314943301451776847 z final -5.9532808196207618323 5.9532808196207618323 xy final -2.6711369486137736477e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2855578758384993421 8.2855578758384993421 y final -7.4314943301451776847 7.4314943301451776847 z final -5.9532808196207618323 5.9532808196207618323 xy final -2.6711369486137736477e-07 xz final -0.57929666429338610989 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2855578758384993421 8.2855578758384993421 y final -7.4314943301451776847 7.4314943301451776847 z final -5.9532808196207618323 5.9532808196207618323 xy final -2.6711369486137736477e-07 xz final -0.57929666429338610989 yz final -2.5712908707112084718e-08 remap Changing box ... triclinic box = (-8.2855579 -7.4296299 -5.9517873) to (8.2855579 7.4296299 5.9517873) with tilt (-2.6704668e-07 -0.57915133 -2.5706458e-08) triclinic box = (-8.2855579 -7.4314943 -5.9517873) to (8.2855579 7.4314943 5.9517873) with tilt (-2.6704668e-07 -0.57915133 -2.5706458e-08) triclinic box = (-8.2855579 -7.4314943 -5.9532808) to (8.2855579 7.4314943 5.9532808) with tilt (-2.6704668e-07 -0.57915133 -2.5706458e-08) triclinic box = (-8.2855579 -7.4314943 -5.9532808) to (8.2855579 7.4314943 5.9532808) with tilt (-2.6711369e-07 -0.57915133 -2.5706458e-08) triclinic box = (-8.2855579 -7.4314943 -5.9532808) to (8.2855579 7.4314943 5.9532808) with tilt (-2.6711369e-07 -0.57929666 -2.5706458e-08) triclinic box = (-8.2855579 -7.4314943 -5.9532808) to (8.2855579 7.4314943 5.9532808) with tilt (-2.6711369e-07 -0.57929666 -2.5712909e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29242625 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019890377 estimated relative force accuracy = 5.9899279e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.080926707 -3.8220266 9569.5133 10132.156 10213.885 0.011374364 -1084.6585 0.0043437515 -88.138029 9444.3754 9999.6606 10080.321 0.011225624 -1070.4747 0.0042869494 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92016 ave 92016 max 92016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92016 Ave neighs/atom = 426 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9841.4523677666202275 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2876365406342440423 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2876365406342440423 8.2876365406342440423 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2876365406342440423 8.2876365406342440423 y final -7.4333587291241398631 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2876365406342440423 8.2876365406342440423 y final -7.4333587291241398631 7.4333587291241398631 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2876365406342440423 8.2876365406342440423 y final -7.4333587291241398631 7.4333587291241398631 z final -5.9547743672423418815 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2876365406342440423 8.2876365406342440423 y final -7.4333587291241398631 7.4333587291241398631 z final -5.9547743672423418815 5.9547743672423418815 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2876365406342440423 8.2876365406342440423 y final -7.4333587291241398631 7.4333587291241398631 z final -5.9547743672423418815 5.9547743672423418815 xy final -2.6718070783048452872e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2876365406342440423 8.2876365406342440423 y final -7.4333587291241398631 7.4333587291241398631 z final -5.9547743672423418815 5.9547743672423418815 xy final -2.6718070783048452872e-07 xz final -0.57944199712436783578 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2876365406342440423 8.2876365406342440423 y final -7.4333587291241398631 7.4333587291241398631 z final -5.9547743672423418815 5.9547743672423418815 xy final -2.6718070783048452872e-07 xz final -0.57944199712436783578 yz final -2.5719359512106344789e-08 remap Changing box ... triclinic box = (-8.2876365 -7.4314943 -5.9532808) to (8.2876365 7.4314943 5.9532808) with tilt (-2.6711369e-07 -0.57929666 -2.5712909e-08) triclinic box = (-8.2876365 -7.4333587 -5.9532808) to (8.2876365 7.4333587 5.9532808) with tilt (-2.6711369e-07 -0.57929666 -2.5712909e-08) triclinic box = (-8.2876365 -7.4333587 -5.9547744) to (8.2876365 7.4333587 5.9547744) with tilt (-2.6711369e-07 -0.57929666 -2.5712909e-08) triclinic box = (-8.2876365 -7.4333587 -5.9547744) to (8.2876365 7.4333587 5.9547744) with tilt (-2.6718071e-07 -0.57929666 -2.5712909e-08) triclinic box = (-8.2876365 -7.4333587 -5.9547744) to (8.2876365 7.4333587 5.9547744) with tilt (-2.6718071e-07 -0.579442 -2.5712909e-08) triclinic box = (-8.2876365 -7.4333587 -5.9547744) to (8.2876365 7.4333587 5.9547744) with tilt (-2.6718071e-07 -0.579442 -2.571936e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29241402 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019903854 estimated relative force accuracy = 5.9939864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.075147387 -3.8220874 8805.2067 9368.749 9450.0959 0.01143243 -1085.5198 0.0053846896 -88.139431 8690.0634 9246.2364 9326.5195 0.011282931 -1071.3247 0.0053142755 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91944 ave 91944 max 91944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91944 Ave neighs/atom = 425.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9087.6064518216953729 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2897152054299887425 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2897152054299887425 8.2897152054299887425 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2897152054299887425 8.2897152054299887425 y final -7.4352231281031020416 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2897152054299887425 8.2897152054299887425 y final -7.4352231281031020416 7.4352231281031020416 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2897152054299887425 8.2897152054299887425 y final -7.4352231281031020416 7.4352231281031020416 z final -5.9562679148639228188 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2897152054299887425 8.2897152054299887425 y final -7.4352231281031020416 7.4352231281031020416 z final -5.9562679148639228188 5.9562679148639228188 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2897152054299887425 8.2897152054299887425 y final -7.4352231281031020416 7.4352231281031020416 z final -5.9562679148639228188 5.9562679148639228188 xy final -2.6724772079959174561e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2897152054299887425 8.2897152054299887425 y final -7.4352231281031020416 7.4352231281031020416 z final -5.9562679148639228188 5.9562679148639228188 xy final -2.6724772079959174561e-07 xz final -0.57958732995534967269 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2897152054299887425 8.2897152054299887425 y final -7.4352231281031020416 7.4352231281031020416 z final -5.9562679148639228188 5.9562679148639228188 xy final -2.6724772079959174561e-07 xz final -0.57958732995534967269 yz final -2.5725810317100601552e-08 remap Changing box ... triclinic box = (-8.2897152 -7.4333587 -5.9547744) to (8.2897152 7.4333587 5.9547744) with tilt (-2.6718071e-07 -0.579442 -2.571936e-08) triclinic box = (-8.2897152 -7.4352231 -5.9547744) to (8.2897152 7.4352231 5.9547744) with tilt (-2.6718071e-07 -0.579442 -2.571936e-08) triclinic box = (-8.2897152 -7.4352231 -5.9562679) to (8.2897152 7.4352231 5.9562679) with tilt (-2.6718071e-07 -0.579442 -2.571936e-08) triclinic box = (-8.2897152 -7.4352231 -5.9562679) to (8.2897152 7.4352231 5.9562679) with tilt (-2.6724772e-07 -0.579442 -2.571936e-08) triclinic box = (-8.2897152 -7.4352231 -5.9562679) to (8.2897152 7.4352231 5.9562679) with tilt (-2.6724772e-07 -0.57958733 -2.571936e-08) triclinic box = (-8.2897152 -7.4352231 -5.9562679) to (8.2897152 7.4352231 5.9562679) with tilt (-2.6724772e-07 -0.57958733 -2.572581e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29240178 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019917339 estimated relative force accuracy = 5.9980474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.069368199 -3.8221442 8041.6408 8606.0345 8687.0212 0.010726302 -1086.3457 0.003354824 -88.140739 7936.4825 8493.4957 8573.4234 0.010586037 -1072.1399 0.0033109539 Loop time of 3.4e-07 on 1 procs for 0 steps with 216 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91656 ave 91656 max 91656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91656 Ave neighs/atom = 424.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8334.4671776426639553 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2917938702257334427 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2917938702257334427 8.2917938702257334427 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2917938702257334427 8.2917938702257334427 y final -7.4370875270820651082 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2917938702257334427 8.2917938702257334427 y final -7.4370875270820651082 7.4370875270820651082 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2917938702257334427 8.2917938702257334427 y final -7.4370875270820651082 7.4370875270820651082 z final -5.957761462485502868 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2917938702257334427 8.2917938702257334427 y final -7.4370875270820651082 7.4370875270820651082 z final -5.957761462485502868 5.957761462485502868 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2917938702257334427 8.2917938702257334427 y final -7.4370875270820651082 7.4370875270820651082 z final -5.957761462485502868 5.957761462485502868 xy final -2.6731473376869896249e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2917938702257334427 8.2917938702257334427 y final -7.4370875270820651082 7.4370875270820651082 z final -5.957761462485502868 5.957761462485502868 xy final -2.6731473376869896249e-07 xz final -0.57973266278633139859 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2917938702257334427 8.2917938702257334427 y final -7.4370875270820651082 7.4370875270820651082 z final -5.957761462485502868 5.957761462485502868 xy final -2.6731473376869896249e-07 xz final -0.57973266278633139859 yz final -2.5732261122094858314e-08 remap Changing box ... triclinic box = (-8.2917939 -7.4352231 -5.9562679) to (8.2917939 7.4352231 5.9562679) with tilt (-2.6724772e-07 -0.57958733 -2.572581e-08) triclinic box = (-8.2917939 -7.4370875 -5.9562679) to (8.2917939 7.4370875 5.9562679) with tilt (-2.6724772e-07 -0.57958733 -2.572581e-08) triclinic box = (-8.2917939 -7.4370875 -5.9577615) to (8.2917939 7.4370875 5.9577615) with tilt (-2.6724772e-07 -0.57958733 -2.572581e-08) triclinic box = (-8.2917939 -7.4370875 -5.9577615) to (8.2917939 7.4370875 5.9577615) with tilt (-2.6731473e-07 -0.57958733 -2.572581e-08) triclinic box = (-8.2917939 -7.4370875 -5.9577615) to (8.2917939 7.4370875 5.9577615) with tilt (-2.6731473e-07 -0.57973266 -2.572581e-08) triclinic box = (-8.2917939 -7.4370875 -5.9577615) to (8.2917939 7.4370875 5.9577615) with tilt (-2.6731473e-07 -0.57973266 -2.5732261e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29238955 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019930832 estimated relative force accuracy = 6.0021108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.063589312 -3.8221917 7279.5576 7845.8814 7925.2002 0.0096836086 -1086.7888 0.0050851751 -88.141836 7184.3648 7743.2829 7821.5645 0.0095569787 -1072.5771 0.0050186776 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7583.0707305013957011 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2938725350214781429 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2938725350214781429 8.2938725350214781429 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2938725350214781429 8.2938725350214781429 y final -7.4389519260610281748 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2938725350214781429 8.2938725350214781429 y final -7.4389519260610281748 7.4389519260610281748 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2938725350214781429 8.2938725350214781429 y final -7.4389519260610281748 7.4389519260610281748 z final -5.9592550101070846935 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2938725350214781429 8.2938725350214781429 y final -7.4389519260610281748 7.4389519260610281748 z final -5.9592550101070846935 5.9592550101070846935 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2938725350214781429 8.2938725350214781429 y final -7.4389519260610281748 7.4389519260610281748 z final -5.9592550101070846935 5.9592550101070846935 xy final -2.6738174673780623232e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2938725350214781429 8.2938725350214781429 y final -7.4389519260610281748 7.4389519260610281748 z final -5.9592550101070846935 5.9592550101070846935 xy final -2.6738174673780623232e-07 xz final -0.5798779956173132355 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2938725350214781429 8.2938725350214781429 y final -7.4389519260610281748 7.4389519260610281748 z final -5.9592550101070846935 5.9592550101070846935 xy final -2.6738174673780623232e-07 xz final -0.5798779956173132355 yz final -2.5738711927089118386e-08 remap Changing box ... triclinic box = (-8.2938725 -7.4370875 -5.9577615) to (8.2938725 7.4370875 5.9577615) with tilt (-2.6731473e-07 -0.57973266 -2.5732261e-08) triclinic box = (-8.2938725 -7.4389519 -5.9577615) to (8.2938725 7.4389519 5.9577615) with tilt (-2.6731473e-07 -0.57973266 -2.5732261e-08) triclinic box = (-8.2938725 -7.4389519 -5.959255) to (8.2938725 7.4389519 5.959255) with tilt (-2.6731473e-07 -0.57973266 -2.5732261e-08) triclinic box = (-8.2938725 -7.4389519 -5.959255) to (8.2938725 7.4389519 5.959255) with tilt (-2.6738175e-07 -0.57973266 -2.5732261e-08) triclinic box = (-8.2938725 -7.4389519 -5.959255) to (8.2938725 7.4389519 5.959255) with tilt (-2.6738175e-07 -0.579878 -2.5732261e-08) triclinic box = (-8.2938725 -7.4389519 -5.959255) to (8.2938725 7.4389519 5.959255) with tilt (-2.6738175e-07 -0.579878 -2.5738712e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29237732 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019944333 estimated relative force accuracy = 6.0061766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.057809343 -3.8222383 6517.462 7084.755 7163.6091 0.010108309 -1087.6317 0.004627291 -88.14291 6432.2348 6992.1096 7069.9325 0.0099761253 -1073.4091 0.0045667812 Loop time of 3.41e-07 on 1 procs for 0 steps with 216 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6831.4256472406732428 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2959511998172228431 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2959511998172228431 8.2959511998172228431 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2959511998172228431 8.2959511998172228431 y final -7.4408163250399903532 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2959511998172228431 8.2959511998172228431 y final -7.4408163250399903532 7.4408163250399903532 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2959511998172228431 8.2959511998172228431 y final -7.4408163250399903532 7.4408163250399903532 z final -5.9607485577286647427 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2959511998172228431 8.2959511998172228431 y final -7.4408163250399903532 7.4408163250399903532 z final -5.9607485577286647427 5.9607485577286647427 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2959511998172228431 8.2959511998172228431 y final -7.4408163250399903532 7.4408163250399903532 z final -5.9607485577286647427 5.9607485577286647427 xy final -2.6744875970691344921e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2959511998172228431 8.2959511998172228431 y final -7.4408163250399903532 7.4408163250399903532 z final -5.9607485577286647427 5.9607485577286647427 xy final -2.6744875970691344921e-07 xz final -0.58002332844829507241 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2959511998172228431 8.2959511998172228431 y final -7.4408163250399903532 7.4408163250399903532 z final -5.9607485577286647427 5.9607485577286647427 xy final -2.6744875970691344921e-07 xz final -0.58002332844829507241 yz final -2.5745162732083375148e-08 remap Changing box ... triclinic box = (-8.2959512 -7.4389519 -5.959255) to (8.2959512 7.4389519 5.959255) with tilt (-2.6738175e-07 -0.579878 -2.5738712e-08) triclinic box = (-8.2959512 -7.4408163 -5.959255) to (8.2959512 7.4408163 5.959255) with tilt (-2.6738175e-07 -0.579878 -2.5738712e-08) triclinic box = (-8.2959512 -7.4408163 -5.9607486) to (8.2959512 7.4408163 5.9607486) with tilt (-2.6738175e-07 -0.579878 -2.5738712e-08) triclinic box = (-8.2959512 -7.4408163 -5.9607486) to (8.2959512 7.4408163 5.9607486) with tilt (-2.6744876e-07 -0.579878 -2.5738712e-08) triclinic box = (-8.2959512 -7.4408163 -5.9607486) to (8.2959512 7.4408163 5.9607486) with tilt (-2.6744876e-07 -0.58002333 -2.5738712e-08) triclinic box = (-8.2959512 -7.4408163 -5.9607486) to (8.2959512 7.4408163 5.9607486) with tilt (-2.6744876e-07 -0.58002333 -2.5745163e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29236508 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019957842 estimated relative force accuracy = 6.0102449e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.05202852 -3.8222796 5756.2121 6324.3418 6402.8912 0.008416646 -1088.5271 0.0048006681 -88.143862 5680.9396 6241.6401 6319.1623 0.0083065838 -1074.2927 0.0047378911 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6080.580664501388128 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980298646129675433 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980298646129675433 8.2980298646129675433 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980298646129675433 8.2980298646129675433 y final -7.4426807240189534198 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980298646129675433 8.2980298646129675433 y final -7.4426807240189534198 7.4426807240189534198 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980298646129675433 8.2980298646129675433 y final -7.4426807240189534198 7.4426807240189534198 z final -5.96224210535024568 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980298646129675433 8.2980298646129675433 y final -7.4426807240189534198 7.4426807240189534198 z final -5.96224210535024568 5.96224210535024568 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980298646129675433 8.2980298646129675433 y final -7.4426807240189534198 7.4426807240189534198 z final -5.96224210535024568 5.96224210535024568 xy final -2.6751577267602066609e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980298646129675433 8.2980298646129675433 y final -7.4426807240189534198 7.4426807240189534198 z final -5.96224210535024568 5.96224210535024568 xy final -2.6751577267602066609e-07 xz final -0.5801686612792767983 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980298646129675433 8.2980298646129675433 y final -7.4426807240189534198 7.4426807240189534198 z final -5.96224210535024568 5.96224210535024568 xy final -2.6751577267602066609e-07 xz final -0.5801686612792767983 yz final -2.5751613537077631911e-08 remap Changing box ... triclinic box = (-8.2980299 -7.4408163 -5.9607486) to (8.2980299 7.4408163 5.9607486) with tilt (-2.6744876e-07 -0.58002333 -2.5745163e-08) triclinic box = (-8.2980299 -7.4426807 -5.9607486) to (8.2980299 7.4426807 5.9607486) with tilt (-2.6744876e-07 -0.58002333 -2.5745163e-08) triclinic box = (-8.2980299 -7.4426807 -5.9622421) to (8.2980299 7.4426807 5.9622421) with tilt (-2.6744876e-07 -0.58002333 -2.5745163e-08) triclinic box = (-8.2980299 -7.4426807 -5.9622421) to (8.2980299 7.4426807 5.9622421) with tilt (-2.6751577e-07 -0.58002333 -2.5745163e-08) triclinic box = (-8.2980299 -7.4426807 -5.9622421) to (8.2980299 7.4426807 5.9622421) with tilt (-2.6751577e-07 -0.58016866 -2.5745163e-08) triclinic box = (-8.2980299 -7.4426807 -5.9622421) to (8.2980299 7.4426807 5.9622421) with tilt (-2.6751577e-07 -0.58016866 -2.5751614e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29235285 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0001997136 estimated relative force accuracy = 6.0143156e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.046247693 -3.8223172 4995.5621 5564.6228 5642.7234 0.010131513 -1089.3346 0.004485011 -88.14473 4930.2364 5491.8557 5568.935 0.0099990257 -1075.0897 0.0044263617 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5330.3423855482551517 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001085294087122435 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001085294087122435 8.3001085294087122435 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001085294087122435 8.3001085294087122435 y final -7.4445451229979155983 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001085294087122435 8.3001085294087122435 y final -7.4445451229979155983 7.4445451229979155983 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001085294087122435 8.3001085294087122435 y final -7.4445451229979155983 7.4445451229979155983 z final -5.9637356529718257292 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001085294087122435 8.3001085294087122435 y final -7.4445451229979155983 7.4445451229979155983 z final -5.9637356529718257292 5.9637356529718257292 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001085294087122435 8.3001085294087122435 y final -7.4445451229979155983 7.4445451229979155983 z final -5.9637356529718257292 5.9637356529718257292 xy final -2.6758278564512783004e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001085294087122435 8.3001085294087122435 y final -7.4445451229979155983 7.4445451229979155983 z final -5.9637356529718257292 5.9637356529718257292 xy final -2.6758278564512783004e-07 xz final -0.58031399411025852419 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001085294087122435 8.3001085294087122435 y final -7.4445451229979155983 7.4445451229979155983 z final -5.9637356529718257292 5.9637356529718257292 xy final -2.6758278564512783004e-07 xz final -0.58031399411025852419 yz final -2.5758064342071888673e-08 remap Changing box ... triclinic box = (-8.3001085 -7.4426807 -5.9622421) to (8.3001085 7.4426807 5.9622421) with tilt (-2.6751577e-07 -0.58016866 -2.5751614e-08) triclinic box = (-8.3001085 -7.4445451 -5.9622421) to (8.3001085 7.4445451 5.9622421) with tilt (-2.6751577e-07 -0.58016866 -2.5751614e-08) triclinic box = (-8.3001085 -7.4445451 -5.9637357) to (8.3001085 7.4445451 5.9637357) with tilt (-2.6751577e-07 -0.58016866 -2.5751614e-08) triclinic box = (-8.3001085 -7.4445451 -5.9637357) to (8.3001085 7.4445451 5.9637357) with tilt (-2.6758279e-07 -0.58016866 -2.5751614e-08) triclinic box = (-8.3001085 -7.4445451 -5.9637357) to (8.3001085 7.4445451 5.9637357) with tilt (-2.6758279e-07 -0.58031399 -2.5751614e-08) triclinic box = (-8.3001085 -7.4445451 -5.9637357) to (8.3001085 7.4445451 5.9637357) with tilt (-2.6758279e-07 -0.58031399 -2.5758064e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29234062 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019984885 estimated relative force accuracy = 6.0183888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.040466527 -3.8223494 4235.7001 4805.7413 4883.3821 0.010262326 -1090.2053 0.0046758073 -88.145473 4180.3109 4742.8979 4819.5234 0.010128128 -1075.9489 0.004614663 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4580.9107512138716629 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3021871942044569437 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3021871942044569437 8.3021871942044569437 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3021871942044569437 8.3021871942044569437 y final -7.4464095219768786649 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3021871942044569437 8.3021871942044569437 y final -7.4464095219768786649 7.4464095219768786649 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3021871942044569437 8.3021871942044569437 y final -7.4464095219768786649 7.4464095219768786649 z final -5.9652292005934075547 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3021871942044569437 8.3021871942044569437 y final -7.4464095219768786649 7.4464095219768786649 z final -5.9652292005934075547 5.9652292005934075547 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3021871942044569437 8.3021871942044569437 y final -7.4464095219768786649 7.4464095219768786649 z final -5.9652292005934075547 5.9652292005934075547 xy final -2.6764979861423509987e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3021871942044569437 8.3021871942044569437 y final -7.4464095219768786649 7.4464095219768786649 z final -5.9652292005934075547 5.9652292005934075547 xy final -2.6764979861423509987e-07 xz final -0.58045932694124036111 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3021871942044569437 8.3021871942044569437 y final -7.4464095219768786649 7.4464095219768786649 z final -5.9652292005934075547 5.9652292005934075547 xy final -2.6764979861423509987e-07 xz final -0.58045932694124036111 yz final -2.5764515147066148745e-08 remap Changing box ... triclinic box = (-8.3021872 -7.4445451 -5.9637357) to (8.3021872 7.4445451 5.9637357) with tilt (-2.6758279e-07 -0.58031399 -2.5758064e-08) triclinic box = (-8.3021872 -7.4464095 -5.9637357) to (8.3021872 7.4464095 5.9637357) with tilt (-2.6758279e-07 -0.58031399 -2.5758064e-08) triclinic box = (-8.3021872 -7.4464095 -5.9652292) to (8.3021872 7.4464095 5.9652292) with tilt (-2.6758279e-07 -0.58031399 -2.5758064e-08) triclinic box = (-8.3021872 -7.4464095 -5.9652292) to (8.3021872 7.4464095 5.9652292) with tilt (-2.676498e-07 -0.58031399 -2.5758064e-08) triclinic box = (-8.3021872 -7.4464095 -5.9652292) to (8.3021872 7.4464095 5.9652292) with tilt (-2.676498e-07 -0.58045933 -2.5758064e-08) triclinic box = (-8.3021872 -7.4464095 -5.9652292) to (8.3021872 7.4464095 5.9652292) with tilt (-2.676498e-07 -0.58045933 -2.5764515e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29232839 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019998419 estimated relative force accuracy = 6.0224644e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.034684557 -3.8223758 3476.6857 4047.6167 4124.905 0.011926035 -1091.1083 0.0052742643 -88.146081 3431.222 3994.6871 4070.9647 0.011770082 -1076.8402 0.0052052942 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3832.2912788876747072 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3042658590002016439 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3042658590002016439 8.3042658590002016439 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3042658590002016439 8.3042658590002016439 y final -7.4482739209558408433 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3042658590002016439 8.3042658590002016439 y final -7.4482739209558408433 7.4482739209558408433 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3042658590002016439 8.3042658590002016439 y final -7.4482739209558408433 7.4482739209558408433 z final -5.9667227482149876039 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3042658590002016439 8.3042658590002016439 y final -7.4482739209558408433 7.4482739209558408433 z final -5.9667227482149876039 5.9667227482149876039 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3042658590002016439 8.3042658590002016439 y final -7.4482739209558408433 7.4482739209558408433 z final -5.9667227482149876039 5.9667227482149876039 xy final -2.6771681158334231676e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3042658590002016439 8.3042658590002016439 y final -7.4482739209558408433 7.4482739209558408433 z final -5.9667227482149876039 5.9667227482149876039 xy final -2.6771681158334231676e-07 xz final -0.58060465977222219802 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3042658590002016439 8.3042658590002016439 y final -7.4482739209558408433 7.4482739209558408433 z final -5.9667227482149876039 5.9667227482149876039 xy final -2.6771681158334231676e-07 xz final -0.58060465977222219802 yz final -2.5770965952060405507e-08 remap Changing box ... triclinic box = (-8.3042659 -7.4464095 -5.9652292) to (8.3042659 7.4464095 5.9652292) with tilt (-2.676498e-07 -0.58045933 -2.5764515e-08) triclinic box = (-8.3042659 -7.4482739 -5.9652292) to (8.3042659 7.4482739 5.9652292) with tilt (-2.676498e-07 -0.58045933 -2.5764515e-08) triclinic box = (-8.3042659 -7.4482739 -5.9667227) to (8.3042659 7.4482739 5.9667227) with tilt (-2.676498e-07 -0.58045933 -2.5764515e-08) triclinic box = (-8.3042659 -7.4482739 -5.9667227) to (8.3042659 7.4482739 5.9667227) with tilt (-2.6771681e-07 -0.58045933 -2.5764515e-08) triclinic box = (-8.3042659 -7.4482739 -5.9667227) to (8.3042659 7.4482739 5.9667227) with tilt (-2.6771681e-07 -0.58060466 -2.5764515e-08) triclinic box = (-8.3042659 -7.4482739 -5.9667227) to (8.3042659 7.4482739 5.9667227) with tilt (-2.6771681e-07 -0.58060466 -2.5770966e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29231616 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020011961 estimated relative force accuracy = 6.0265425e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.028903063 -3.8223988 2718.2819 3290.0805 3366.9968 0.012312844 -1091.9354 0.0057021097 -88.146612 2682.7356 3247.057 3322.9675 0.012151832 -1077.6565 0.0056275447 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 424.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545 ave 5545 max 5545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3084.2533672325139378 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063445237959463441 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063445237959463441 8.3063445237959463441 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063445237959463441 8.3063445237959463441 y final -7.4501383199348039099 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063445237959463441 8.3063445237959463441 y final -7.4501383199348039099 7.4501383199348039099 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063445237959463441 8.3063445237959463441 y final -7.4501383199348039099 7.4501383199348039099 z final -5.9682162958365685412 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063445237959463441 8.3063445237959463441 y final -7.4501383199348039099 7.4501383199348039099 z final -5.9682162958365685412 5.9682162958365685412 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063445237959463441 8.3063445237959463441 y final -7.4501383199348039099 7.4501383199348039099 z final -5.9682162958365685412 5.9682162958365685412 xy final -2.6778382455244953364e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063445237959463441 8.3063445237959463441 y final -7.4501383199348039099 7.4501383199348039099 z final -5.9682162958365685412 5.9682162958365685412 xy final -2.6778382455244953364e-07 xz final -0.58074999260320392391 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063445237959463441 8.3063445237959463441 y final -7.4501383199348039099 7.4501383199348039099 z final -5.9682162958365685412 5.9682162958365685412 xy final -2.6778382455244953364e-07 xz final -0.58074999260320392391 yz final -2.5777416757054665579e-08 remap Changing box ... triclinic box = (-8.3063445 -7.4482739 -5.9667227) to (8.3063445 7.4482739 5.9667227) with tilt (-2.6771681e-07 -0.58060466 -2.5770966e-08) triclinic box = (-8.3063445 -7.4501383 -5.9667227) to (8.3063445 7.4501383 5.9667227) with tilt (-2.6771681e-07 -0.58060466 -2.5770966e-08) triclinic box = (-8.3063445 -7.4501383 -5.9682163) to (8.3063445 7.4501383 5.9682163) with tilt (-2.6771681e-07 -0.58060466 -2.5770966e-08) triclinic box = (-8.3063445 -7.4501383 -5.9682163) to (8.3063445 7.4501383 5.9682163) with tilt (-2.6778382e-07 -0.58060466 -2.5770966e-08) triclinic box = (-8.3063445 -7.4501383 -5.9682163) to (8.3063445 7.4501383 5.9682163) with tilt (-2.6778382e-07 -0.58074999 -2.5770966e-08) triclinic box = (-8.3063445 -7.4501383 -5.9682163) to (8.3063445 7.4501383 5.9682163) with tilt (-2.6778382e-07 -0.58074999 -2.5777417e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29230393 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002002551 estimated relative force accuracy = 6.030623e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.023116849 -3.8224078 1962.7041 2535.7089 2611.2691 0.010694346 -1091.6896 0.0052121689 -88.146818 1937.0384 2502.5501 2577.1222 0.010554499 -1077.4139 0.0051440108 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545 ave 5545 max 5545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2338.903543383248234 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084231885916910443 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084231885916910443 8.3084231885916910443 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084231885916910443 8.3084231885916910443 y final -7.4520027189137660883 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084231885916910443 8.3084231885916910443 y final -7.4520027189137660883 7.4520027189137660883 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084231885916910443 8.3084231885916910443 y final -7.4520027189137660883 7.4520027189137660883 z final -5.9697098434581494786 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084231885916910443 8.3084231885916910443 y final -7.4520027189137660883 7.4520027189137660883 z final -5.9697098434581494786 5.9697098434581494786 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084231885916910443 8.3084231885916910443 y final -7.4520027189137660883 7.4520027189137660883 z final -5.9697098434581494786 5.9697098434581494786 xy final -2.6785083752155675053e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084231885916910443 8.3084231885916910443 y final -7.4520027189137660883 7.4520027189137660883 z final -5.9697098434581494786 5.9697098434581494786 xy final -2.6785083752155675053e-07 xz final -0.5808953254341856498 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084231885916910443 8.3084231885916910443 y final -7.4520027189137660883 7.4520027189137660883 z final -5.9697098434581494786 5.9697098434581494786 xy final -2.6785083752155675053e-07 xz final -0.5808953254341856498 yz final -2.5783867562048922341e-08 remap Changing box ... triclinic box = (-8.3084232 -7.4501383 -5.9682163) to (8.3084232 7.4501383 5.9682163) with tilt (-2.6778382e-07 -0.58074999 -2.5777417e-08) triclinic box = (-8.3084232 -7.4520027 -5.9682163) to (8.3084232 7.4520027 5.9682163) with tilt (-2.6778382e-07 -0.58074999 -2.5777417e-08) triclinic box = (-8.3084232 -7.4520027 -5.9697098) to (8.3084232 7.4520027 5.9697098) with tilt (-2.6778382e-07 -0.58074999 -2.5777417e-08) triclinic box = (-8.3084232 -7.4520027 -5.9697098) to (8.3084232 7.4520027 5.9697098) with tilt (-2.6785084e-07 -0.58074999 -2.5777417e-08) triclinic box = (-8.3084232 -7.4520027 -5.9697098) to (8.3084232 7.4520027 5.9697098) with tilt (-2.6785084e-07 -0.58089533 -2.5777417e-08) triclinic box = (-8.3084232 -7.4520027 -5.9697098) to (8.3084232 7.4520027 5.9697098) with tilt (-2.6785084e-07 -0.58089533 -2.5783868e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29229171 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020039068 estimated relative force accuracy = 6.034706e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.017334142 -3.8224202 1205.8504 1779.7611 1854.9333 0.01248648 -1092.5586 0.0048493022 -88.147104 1190.0819 1756.4877 1830.6769 0.012323198 -1078.2715 0.0047858892 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545 ave 5545 max 5545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1592.4154603714052882 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105018533874357445 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105018533874357445 8.3105018533874357445 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105018533874357445 8.3105018533874357445 y final -7.453867117892729155 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105018533874357445 8.3105018533874357445 y final -7.453867117892729155 7.453867117892729155 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105018533874357445 8.3105018533874357445 y final -7.453867117892729155 7.453867117892729155 z final -5.9712033910797304159 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105018533874357445 8.3105018533874357445 y final -7.453867117892729155 7.453867117892729155 z final -5.9712033910797304159 5.9712033910797304159 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105018533874357445 8.3105018533874357445 y final -7.453867117892729155 7.453867117892729155 z final -5.9712033910797304159 5.9712033910797304159 xy final -2.6791785049066396742e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105018533874357445 8.3105018533874357445 y final -7.453867117892729155 7.453867117892729155 z final -5.9712033910797304159 5.9712033910797304159 xy final -2.6791785049066396742e-07 xz final -0.58104065826516748672 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105018533874357445 8.3105018533874357445 y final -7.453867117892729155 7.453867117892729155 z final -5.9712033910797304159 5.9712033910797304159 xy final -2.6791785049066396742e-07 xz final -0.58104065826516748672 yz final -2.5790318367043182413e-08 remap Changing box ... triclinic box = (-8.3105019 -7.4520027 -5.9697098) to (8.3105019 7.4520027 5.9697098) with tilt (-2.6785084e-07 -0.58089533 -2.5783868e-08) triclinic box = (-8.3105019 -7.4538671 -5.9697098) to (8.3105019 7.4538671 5.9697098) with tilt (-2.6785084e-07 -0.58089533 -2.5783868e-08) triclinic box = (-8.3105019 -7.4538671 -5.9712034) to (8.3105019 7.4538671 5.9712034) with tilt (-2.6785084e-07 -0.58089533 -2.5783868e-08) triclinic box = (-8.3105019 -7.4538671 -5.9712034) to (8.3105019 7.4538671 5.9712034) with tilt (-2.6791785e-07 -0.58089533 -2.5783868e-08) triclinic box = (-8.3105019 -7.4538671 -5.9712034) to (8.3105019 7.4538671 5.9712034) with tilt (-2.6791785e-07 -0.58104066 -2.5783868e-08) triclinic box = (-8.3105019 -7.4538671 -5.9712034) to (8.3105019 7.4538671 5.9712034) with tilt (-2.6791785e-07 -0.58104066 -2.5790318e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29227948 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020052635 estimated relative force accuracy = 6.0387914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.011551494 -3.8224221 451.15135 1024.9762 1100.683 0.011656504 -1093.3043 0.0047149643 -88.147148 445.25177 1011.5729 1086.2897 0.011504075 -1079.0075 0.004653308 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545 ave 5545 max 5545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 847.70477913159481886 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 8.3125805181831804447 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 8.3125805181831804447 y final -7.4557315168716922216 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 8.3125805181831804447 y final -7.4557315168716922216 7.4557315168716922216 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 8.3125805181831804447 y final -7.4557315168716922216 7.4557315168716922216 z final -5.9726969387013104651 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 8.3125805181831804447 y final -7.4557315168716922216 7.4557315168716922216 z final -5.9726969387013104651 5.9726969387013104651 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 8.3125805181831804447 y final -7.4557315168716922216 7.4557315168716922216 z final -5.9726969387013104651 5.9726969387013104651 xy final -2.679848634597711843e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 8.3125805181831804447 y final -7.4557315168716922216 7.4557315168716922216 z final -5.9726969387013104651 5.9726969387013104651 xy final -2.679848634597711843e-07 xz final -0.58118599109614932363 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 8.3125805181831804447 y final -7.4557315168716922216 7.4557315168716922216 z final -5.9726969387013104651 5.9726969387013104651 xy final -2.679848634597711843e-07 xz final -0.58118599109614932363 yz final -2.5796769172037439175e-08 remap Changing box ... triclinic box = (-8.3125805 -7.4538671 -5.9712034) to (8.3125805 7.4538671 5.9712034) with tilt (-2.6791785e-07 -0.58104066 -2.5790318e-08) triclinic box = (-8.3125805 -7.4557315 -5.9712034) to (8.3125805 7.4557315 5.9712034) with tilt (-2.6791785e-07 -0.58104066 -2.5790318e-08) triclinic box = (-8.3125805 -7.4557315 -5.9726969) to (8.3125805 7.4557315 5.9726969) with tilt (-2.6791785e-07 -0.58104066 -2.5790318e-08) triclinic box = (-8.3125805 -7.4557315 -5.9726969) to (8.3125805 7.4557315 5.9726969) with tilt (-2.6798486e-07 -0.58104066 -2.5790318e-08) triclinic box = (-8.3125805 -7.4557315 -5.9726969) to (8.3125805 7.4557315 5.9726969) with tilt (-2.6798486e-07 -0.58118599 -2.5790318e-08) triclinic box = (-8.3125805 -7.4557315 -5.9726969) to (8.3125805 7.4557315 5.9726969) with tilt (-2.6798486e-07 -0.58118599 -2.5796769e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29226725 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020066209 estimated relative force accuracy = 6.0428792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.0057689173 -3.8224242 -303.89365 270.53887 346.05534 0.00893535 -1094.0099 0.0054537784 -88.147197 -299.91972 267.00111 341.53007 0.0088185048 -1079.7039 0.0053824608 Loop time of 3.41e-07 on 1 procs for 0 steps with 216 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 102.8704865540310891 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146591829789251449 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146591829789251449 8.3146591829789251449 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146591829789251449 8.3146591829789251449 y final -7.4575959158506544 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146591829789251449 8.3146591829789251449 y final -7.4575959158506544 7.4575959158506544 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146591829789251449 8.3146591829789251449 y final -7.4575959158506544 7.4575959158506544 z final -5.9741904863228914024 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146591829789251449 8.3146591829789251449 y final -7.4575959158506544 7.4575959158506544 z final -5.9741904863228914024 5.9741904863228914024 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146591829789251449 8.3146591829789251449 y final -7.4575959158506544 7.4575959158506544 z final -5.9741904863228914024 5.9741904863228914024 xy final -2.6805187642887840119e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146591829789251449 8.3146591829789251449 y final -7.4575959158506544 7.4575959158506544 z final -5.9741904863228914024 5.9741904863228914024 xy final -2.6805187642887840119e-07 xz final -0.58133132392713104952 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146591829789251449 8.3146591829789251449 y final -7.4575959158506544 7.4575959158506544 z final -5.9741904863228914024 5.9741904863228914024 xy final -2.6805187642887840119e-07 xz final -0.58133132392713104952 yz final -2.5803219977031695938e-08 remap Changing box ... triclinic box = (-8.3146592 -7.4557315 -5.9726969) to (8.3146592 7.4557315 5.9726969) with tilt (-2.6798486e-07 -0.58118599 -2.5796769e-08) triclinic box = (-8.3146592 -7.4575959 -5.9726969) to (8.3146592 7.4575959 5.9726969) with tilt (-2.6798486e-07 -0.58118599 -2.5796769e-08) triclinic box = (-8.3146592 -7.4575959 -5.9741905) to (8.3146592 7.4575959 5.9741905) with tilt (-2.6798486e-07 -0.58118599 -2.5796769e-08) triclinic box = (-8.3146592 -7.4575959 -5.9741905) to (8.3146592 7.4575959 5.9741905) with tilt (-2.6805188e-07 -0.58118599 -2.5796769e-08) triclinic box = (-8.3146592 -7.4575959 -5.9741905) to (8.3146592 7.4575959 5.9741905) with tilt (-2.6805188e-07 -0.58133132 -2.5796769e-08) triclinic box = (-8.3146592 -7.4575959 -5.9741905) to (8.3146592 7.4575959 5.9741905) with tilt (-2.6805188e-07 -0.58133132 -2.580322e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29225502 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020079791 estimated relative force accuracy = 6.0469695e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.00080457713 -3.8224233 -1058.6496 -483.30395 -408.20565 0.0089694084 -1094.84 0.0050018399 -88.147175 -1044.806 -476.98391 -402.86766 0.0088521178 -1080.523 0.0049364321 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167378477746698451 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167378477746698451 8.3167378477746698451 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167378477746698451 8.3167378477746698451 y final -7.4594603148296174666 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167378477746698451 8.3167378477746698451 y final -7.4594603148296174666 7.4594603148296174666 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167378477746698451 8.3167378477746698451 y final -7.4594603148296174666 7.4594603148296174666 z final -5.9756840339444723398 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167378477746698451 8.3167378477746698451 y final -7.4594603148296174666 7.4594603148296174666 z final -5.9756840339444723398 5.9756840339444723398 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167378477746698451 8.3167378477746698451 y final -7.4594603148296174666 7.4594603148296174666 z final -5.9756840339444723398 5.9756840339444723398 xy final -2.6811888939798561808e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167378477746698451 8.3167378477746698451 y final -7.4594603148296174666 7.4594603148296174666 z final -5.9756840339444723398 5.9756840339444723398 xy final -2.6811888939798561808e-07 xz final -0.58147665675811288644 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167378477746698451 8.3167378477746698451 y final -7.4594603148296174666 7.4594603148296174666 z final -5.9756840339444723398 5.9756840339444723398 xy final -2.6811888939798561808e-07 xz final -0.58147665675811288644 yz final -2.5809670782025956009e-08 remap Changing box ... triclinic box = (-8.3167378 -7.4575959 -5.9741905) to (8.3167378 7.4575959 5.9741905) with tilt (-2.6805188e-07 -0.58133132 -2.580322e-08) triclinic box = (-8.3167378 -7.4594603 -5.9741905) to (8.3167378 7.4594603 5.9741905) with tilt (-2.6805188e-07 -0.58133132 -2.580322e-08) triclinic box = (-8.3167378 -7.4594603 -5.975684) to (8.3167378 7.4594603 5.975684) with tilt (-2.6805188e-07 -0.58133132 -2.580322e-08) triclinic box = (-8.3167378 -7.4594603 -5.975684) to (8.3167378 7.4594603 5.975684) with tilt (-2.6811889e-07 -0.58133132 -2.580322e-08) triclinic box = (-8.3167378 -7.4594603 -5.975684) to (8.3167378 7.4594603 5.975684) with tilt (-2.6811889e-07 -0.58147666 -2.580322e-08) triclinic box = (-8.3167378 -7.4594603 -5.975684) to (8.3167378 7.4594603 5.975684) with tilt (-2.6811889e-07 -0.58147666 -2.5809671e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2922428 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020093382 estimated relative force accuracy = 6.0510623e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.005798458 -3.8224158 -1812.5202 -1236.1864 -1161.5155 0.010005215 -1095.773 0.0054346396 -88.147004 -1788.8183 -1220.0212 -1146.3267 0.0098743795 -1081.4438 0.0053635723 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188165125704145453 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188165125704145453 8.3188165125704145453 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188165125704145453 8.3188165125704145453 y final -7.461324713808579645 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188165125704145453 8.3188165125704145453 y final -7.461324713808579645 7.461324713808579645 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188165125704145453 8.3188165125704145453 y final -7.461324713808579645 7.461324713808579645 z final -5.977177581566052389 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188165125704145453 8.3188165125704145453 y final -7.461324713808579645 7.461324713808579645 z final -5.977177581566052389 5.977177581566052389 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188165125704145453 8.3188165125704145453 y final -7.461324713808579645 7.461324713808579645 z final -5.977177581566052389 5.977177581566052389 xy final -2.6818590236709283497e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188165125704145453 8.3188165125704145453 y final -7.461324713808579645 7.461324713808579645 z final -5.977177581566052389 5.977177581566052389 xy final -2.6818590236709283497e-07 xz final -0.58162198958909461233 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188165125704145453 8.3188165125704145453 y final -7.461324713808579645 7.461324713808579645 z final -5.977177581566052389 5.977177581566052389 xy final -2.6818590236709283497e-07 xz final -0.58162198958909461233 yz final -2.5816121587020209463e-08 remap Changing box ... triclinic box = (-8.3188165 -7.4594603 -5.975684) to (8.3188165 7.4594603 5.975684) with tilt (-2.6811889e-07 -0.58147666 -2.5809671e-08) triclinic box = (-8.3188165 -7.4613247 -5.975684) to (8.3188165 7.4613247 5.975684) with tilt (-2.6811889e-07 -0.58147666 -2.5809671e-08) triclinic box = (-8.3188165 -7.4613247 -5.9771776) to (8.3188165 7.4613247 5.9771776) with tilt (-2.6811889e-07 -0.58147666 -2.5809671e-08) triclinic box = (-8.3188165 -7.4613247 -5.9771776) to (8.3188165 7.4613247 5.9771776) with tilt (-2.681859e-07 -0.58147666 -2.5809671e-08) triclinic box = (-8.3188165 -7.4613247 -5.9771776) to (8.3188165 7.4613247 5.9771776) with tilt (-2.681859e-07 -0.58162199 -2.5809671e-08) triclinic box = (-8.3188165 -7.4613247 -5.9771776) to (8.3188165 7.4613247 5.9771776) with tilt (-2.681859e-07 -0.58162199 -2.5816122e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29223057 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020106981 estimated relative force accuracy = 6.0551575e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.011582893 -3.8223983 -2563.9239 -1987.173 -1912.2385 0.010232301 -1096.9193 0.005557922 -88.146599 -2530.3961 -1961.1873 -1887.2327 0.010098496 -1082.5752 0.0054852426 Loop time of 3.3e-07 on 1 procs for 0 steps with 216 atoms 303.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3208951773661592455 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3208951773661592455 8.3208951773661592455 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3208951773661592455 8.3208951773661592455 y final -7.4631891127875427117 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3208951773661592455 8.3208951773661592455 y final -7.4631891127875427117 7.4631891127875427117 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3208951773661592455 8.3208951773661592455 y final -7.4631891127875427117 7.4631891127875427117 z final -5.9786711291876333263 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3208951773661592455 8.3208951773661592455 y final -7.4631891127875427117 7.4631891127875427117 z final -5.9786711291876333263 5.9786711291876333263 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3208951773661592455 8.3208951773661592455 y final -7.4631891127875427117 7.4631891127875427117 z final -5.9786711291876333263 5.9786711291876333263 xy final -2.6825291533620005185e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3208951773661592455 8.3208951773661592455 y final -7.4631891127875427117 7.4631891127875427117 z final -5.9786711291876333263 5.9786711291876333263 xy final -2.6825291533620005185e-07 xz final -0.58176732242007644924 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3208951773661592455 8.3208951773661592455 y final -7.4631891127875427117 7.4631891127875427117 z final -5.9786711291876333263 5.9786711291876333263 xy final -2.6825291533620005185e-07 xz final -0.58176732242007644924 yz final -2.5822572392014469535e-08 remap Changing box ... triclinic box = (-8.3208952 -7.4613247 -5.9771776) to (8.3208952 7.4613247 5.9771776) with tilt (-2.681859e-07 -0.58162199 -2.5816122e-08) triclinic box = (-8.3208952 -7.4631891 -5.9771776) to (8.3208952 7.4631891 5.9771776) with tilt (-2.681859e-07 -0.58162199 -2.5816122e-08) triclinic box = (-8.3208952 -7.4631891 -5.9786711) to (8.3208952 7.4631891 5.9786711) with tilt (-2.681859e-07 -0.58162199 -2.5816122e-08) triclinic box = (-8.3208952 -7.4631891 -5.9786711) to (8.3208952 7.4631891 5.9786711) with tilt (-2.6825292e-07 -0.58162199 -2.5816122e-08) triclinic box = (-8.3208952 -7.4631891 -5.9786711) to (8.3208952 7.4631891 5.9786711) with tilt (-2.6825292e-07 -0.58176732 -2.5816122e-08) triclinic box = (-8.3208952 -7.4631891 -5.9786711) to (8.3208952 7.4631891 5.9786711) with tilt (-2.6825292e-07 -0.58176732 -2.5822572e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29221835 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020120587 estimated relative force accuracy = 6.0592551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.017367453 -3.8223829 -3316.4695 -2738.7926 -2664.2699 0.010659297 -1097.7789 0.0055340583 -88.146244 -3273.1009 -2702.9781 -2629.43 0.010519908 -1083.4236 0.0054616909 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3229738421619039457 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3229738421619039457 8.3229738421619039457 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3229738421619039457 8.3229738421619039457 y final -7.4650535117665040019 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3229738421619039457 8.3229738421619039457 y final -7.4650535117665040019 7.4650535117665040019 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3229738421619039457 8.3229738421619039457 y final -7.4650535117665040019 7.4650535117665040019 z final -5.9801646768092133755 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3229738421619039457 8.3229738421619039457 y final -7.4650535117665040019 7.4650535117665040019 z final -5.9801646768092133755 5.9801646768092133755 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3229738421619039457 8.3229738421619039457 y final -7.4650535117665040019 7.4650535117665040019 z final -5.9801646768092133755 5.9801646768092133755 xy final -2.6831992830530726874e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3229738421619039457 8.3229738421619039457 y final -7.4650535117665040019 7.4650535117665040019 z final -5.9801646768092133755 5.9801646768092133755 xy final -2.6831992830530726874e-07 xz final -0.58191265525105806411 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3229738421619039457 8.3229738421619039457 y final -7.4650535117665040019 7.4650535117665040019 z final -5.9801646768092133755 5.9801646768092133755 xy final -2.6831992830530726874e-07 xz final -0.58191265525105806411 yz final -2.5829023197008726297e-08 remap Changing box ... triclinic box = (-8.3229738 -7.4631891 -5.9786711) to (8.3229738 7.4631891 5.9786711) with tilt (-2.6825292e-07 -0.58176732 -2.5822572e-08) triclinic box = (-8.3229738 -7.4650535 -5.9786711) to (8.3229738 7.4650535 5.9786711) with tilt (-2.6825292e-07 -0.58176732 -2.5822572e-08) triclinic box = (-8.3229738 -7.4650535 -5.9801647) to (8.3229738 7.4650535 5.9801647) with tilt (-2.6825292e-07 -0.58176732 -2.5822572e-08) triclinic box = (-8.3229738 -7.4650535 -5.9801647) to (8.3229738 7.4650535 5.9801647) with tilt (-2.6831993e-07 -0.58176732 -2.5822572e-08) triclinic box = (-8.3229738 -7.4650535 -5.9801647) to (8.3229738 7.4650535 5.9801647) with tilt (-2.6831993e-07 -0.58191266 -2.5822572e-08) triclinic box = (-8.3229738 -7.4650535 -5.9801647) to (8.3229738 7.4650535 5.9801647) with tilt (-2.6831993e-07 -0.58191266 -2.5829023e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220612 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020134202 estimated relative force accuracy = 6.0633552e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.023152342 -3.8223614 -4068.1672 -3489.5343 -3415.4454 0.011367461 -1098.6569 0.0048093178 -88.145749 -4014.9689 -3443.9026 -3370.7826 0.011218812 -1084.2901 0.0047464276 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250525069576486459 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250525069576486459 8.3250525069576486459 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250525069576486459 8.3250525069576486459 y final -7.4669179107454679567 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250525069576486459 8.3250525069576486459 y final -7.4669179107454679567 7.4669179107454679567 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250525069576486459 8.3250525069576486459 y final -7.4669179107454679567 7.4669179107454679567 z final -5.981658224430795201 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250525069576486459 8.3250525069576486459 y final -7.4669179107454679567 7.4669179107454679567 z final -5.981658224430795201 5.981658224430795201 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250525069576486459 8.3250525069576486459 y final -7.4669179107454679567 7.4669179107454679567 z final -5.981658224430795201 5.981658224430795201 xy final -2.6838694127441448563e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250525069576486459 8.3250525069576486459 y final -7.4669179107454679567 7.4669179107454679567 z final -5.981658224430795201 5.981658224430795201 xy final -2.6838694127441448563e-07 xz final -0.58205798808203990102 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250525069576486459 8.3250525069576486459 y final -7.4669179107454679567 7.4669179107454679567 z final -5.981658224430795201 5.981658224430795201 xy final -2.6838694127441448563e-07 xz final -0.58205798808203990102 yz final -2.5835474002002986369e-08 remap Changing box ... triclinic box = (-8.3250525 -7.4650535 -5.9801647) to (8.3250525 7.4650535 5.9801647) with tilt (-2.6831993e-07 -0.58191266 -2.5829023e-08) triclinic box = (-8.3250525 -7.4669179 -5.9801647) to (8.3250525 7.4669179 5.9801647) with tilt (-2.6831993e-07 -0.58191266 -2.5829023e-08) triclinic box = (-8.3250525 -7.4669179 -5.9816582) to (8.3250525 7.4669179 5.9816582) with tilt (-2.6831993e-07 -0.58191266 -2.5829023e-08) triclinic box = (-8.3250525 -7.4669179 -5.9816582) to (8.3250525 7.4669179 5.9816582) with tilt (-2.6838694e-07 -0.58191266 -2.5829023e-08) triclinic box = (-8.3250525 -7.4669179 -5.9816582) to (8.3250525 7.4669179 5.9816582) with tilt (-2.6838694e-07 -0.58205799 -2.5829023e-08) triclinic box = (-8.3250525 -7.4669179 -5.9816582) to (8.3250525 7.4669179 5.9816582) with tilt (-2.6838694e-07 -0.58205799 -2.5835474e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2921939 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020147825 estimated relative force accuracy = 6.0674578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.028937233 -3.8223351 -4819.1203 -4239.5757 -4165.8888 0.01184253 -1099.5118 0.0052157571 -88.145142 -4756.1019 -4184.1359 -4111.4126 0.011687668 -1085.1338 0.005147552 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271311717533933461 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271311717533933461 8.3271311717533933461 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271311717533933461 8.3271311717533933461 y final -7.4687823097244310233 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271311717533933461 8.3271311717533933461 y final -7.4687823097244310233 7.4687823097244310233 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271311717533933461 8.3271311717533933461 y final -7.4687823097244310233 7.4687823097244310233 z final -5.9831517720523761383 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271311717533933461 8.3271311717533933461 y final -7.4687823097244310233 7.4687823097244310233 z final -5.9831517720523761383 5.9831517720523761383 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271311717533933461 8.3271311717533933461 y final -7.4687823097244310233 7.4687823097244310233 z final -5.9831517720523761383 5.9831517720523761383 xy final -2.6845395424352175545e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271311717533933461 8.3271311717533933461 y final -7.4687823097244310233 7.4687823097244310233 z final -5.9831517720523761383 5.9831517720523761383 xy final -2.6845395424352175545e-07 xz final -0.58220332091302173794 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271311717533933461 8.3271311717533933461 y final -7.4687823097244310233 7.4687823097244310233 z final -5.9831517720523761383 5.9831517720523761383 xy final -2.6845395424352175545e-07 xz final -0.58220332091302173794 yz final -2.584192480699724644e-08 remap Changing box ... triclinic box = (-8.3271312 -7.4669179 -5.9816582) to (8.3271312 7.4669179 5.9816582) with tilt (-2.6838694e-07 -0.58205799 -2.5835474e-08) triclinic box = (-8.3271312 -7.4687823 -5.9816582) to (8.3271312 7.4687823 5.9816582) with tilt (-2.6838694e-07 -0.58205799 -2.5835474e-08) triclinic box = (-8.3271312 -7.4687823 -5.9831518) to (8.3271312 7.4687823 5.9831518) with tilt (-2.6838694e-07 -0.58205799 -2.5835474e-08) triclinic box = (-8.3271312 -7.4687823 -5.9831518) to (8.3271312 7.4687823 5.9831518) with tilt (-2.6845395e-07 -0.58205799 -2.5835474e-08) triclinic box = (-8.3271312 -7.4687823 -5.9831518) to (8.3271312 7.4687823 5.9831518) with tilt (-2.6845395e-07 -0.58220332 -2.5835474e-08) triclinic box = (-8.3271312 -7.4687823 -5.9831518) to (8.3271312 7.4687823 5.9831518) with tilt (-2.6845395e-07 -0.58220332 -2.5841925e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29218168 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020161457 estimated relative force accuracy = 6.0715628e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.034723125 -3.8223013 -5568.1546 -4988.7695 -4914.4847 0.0096521192 -1100.2417 0.0035966584 -88.144363 -5495.3414 -4923.5327 -4850.2193 0.009525901 -1085.8542 0.0035496258 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292098365491380463 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292098365491380463 8.3292098365491380463 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292098365491380463 8.3292098365491380463 y final -7.4706467087033923136 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292098365491380463 8.3292098365491380463 y final -7.4706467087033923136 7.4706467087033923136 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292098365491380463 8.3292098365491380463 y final -7.4706467087033923136 7.4706467087033923136 z final -5.9846453196739561875 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292098365491380463 8.3292098365491380463 y final -7.4706467087033923136 7.4706467087033923136 z final -5.9846453196739561875 5.9846453196739561875 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292098365491380463 8.3292098365491380463 y final -7.4706467087033923136 7.4706467087033923136 z final -5.9846453196739561875 5.9846453196739561875 xy final -2.685209672126289194e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292098365491380463 8.3292098365491380463 y final -7.4706467087033923136 7.4706467087033923136 z final -5.9846453196739561875 5.9846453196739561875 xy final -2.685209672126289194e-07 xz final -0.58234865374400346383 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292098365491380463 8.3292098365491380463 y final -7.4706467087033923136 7.4706467087033923136 z final -5.9846453196739561875 5.9846453196739561875 xy final -2.685209672126289194e-07 xz final -0.58234865374400346383 yz final -2.5848375611991499894e-08 remap Changing box ... triclinic box = (-8.3292098 -7.4687823 -5.9831518) to (8.3292098 7.4687823 5.9831518) with tilt (-2.6845395e-07 -0.58220332 -2.5841925e-08) triclinic box = (-8.3292098 -7.4706467 -5.9831518) to (8.3292098 7.4706467 5.9831518) with tilt (-2.6845395e-07 -0.58220332 -2.5841925e-08) triclinic box = (-8.3292098 -7.4706467 -5.9846453) to (8.3292098 7.4706467 5.9846453) with tilt (-2.6845395e-07 -0.58220332 -2.5841925e-08) triclinic box = (-8.3292098 -7.4706467 -5.9846453) to (8.3292098 7.4706467 5.9846453) with tilt (-2.6852097e-07 -0.58220332 -2.5841925e-08) triclinic box = (-8.3292098 -7.4706467 -5.9846453) to (8.3292098 7.4706467 5.9846453) with tilt (-2.6852097e-07 -0.58234865 -2.5841925e-08) triclinic box = (-8.3292098 -7.4706467 -5.9846453) to (8.3292098 7.4706467 5.9846453) with tilt (-2.6852097e-07 -0.58234865 -2.5848376e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216945 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020175096 estimated relative force accuracy = 6.0756702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.04050904 -3.8222663 -6317.7534 -5737.4064 -5663.5655 0.011110609 -1101.1142 0.0049036133 -88.143555 -6235.1378 -5662.3799 -5589.5046 0.010965319 -1086.7152 0.00483949 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312885013448827465 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312885013448827465 8.3312885013448827465 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312885013448827465 8.3312885013448827465 y final -7.4725111076823553802 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312885013448827465 8.3312885013448827465 y final -7.4725111076823553802 7.4725111076823553802 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312885013448827465 8.3312885013448827465 y final -7.4725111076823553802 7.4725111076823553802 z final -5.9861388672955371248 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312885013448827465 8.3312885013448827465 y final -7.4725111076823553802 7.4725111076823553802 z final -5.9861388672955371248 5.9861388672955371248 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312885013448827465 8.3312885013448827465 y final -7.4725111076823553802 7.4725111076823553802 z final -5.9861388672955371248 5.9861388672955371248 xy final -2.6858798018173613629e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312885013448827465 8.3312885013448827465 y final -7.4725111076823553802 7.4725111076823553802 z final -5.9861388672955371248 5.9861388672955371248 xy final -2.6858798018173613629e-07 xz final -0.58249398657498530074 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312885013448827465 8.3312885013448827465 y final -7.4725111076823553802 7.4725111076823553802 z final -5.9861388672955371248 5.9861388672955371248 xy final -2.6858798018173613629e-07 xz final -0.58249398657498530074 yz final -2.5854826416985759965e-08 remap Changing box ... triclinic box = (-8.3312885 -7.4706467 -5.9846453) to (8.3312885 7.4706467 5.9846453) with tilt (-2.6852097e-07 -0.58234865 -2.5848376e-08) triclinic box = (-8.3312885 -7.4725111 -5.9846453) to (8.3312885 7.4725111 5.9846453) with tilt (-2.6852097e-07 -0.58234865 -2.5848376e-08) triclinic box = (-8.3312885 -7.4725111 -5.9861389) to (8.3312885 7.4725111 5.9861389) with tilt (-2.6852097e-07 -0.58234865 -2.5848376e-08) triclinic box = (-8.3312885 -7.4725111 -5.9861389) to (8.3312885 7.4725111 5.9861389) with tilt (-2.6858798e-07 -0.58234865 -2.5848376e-08) triclinic box = (-8.3312885 -7.4725111 -5.9861389) to (8.3312885 7.4725111 5.9861389) with tilt (-2.6858798e-07 -0.58249399 -2.5848376e-08) triclinic box = (-8.3312885 -7.4725111 -5.9861389) to (8.3312885 7.4725111 5.9861389) with tilt (-2.6858798e-07 -0.58249399 -2.5854826e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29215723 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020188743 estimated relative force accuracy = 6.0797801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.046294934 -3.8222253 -7066.5008 -6485.228 -6411.8117 0.011143049 -1101.9507 0.0044860911 -88.14261 -6974.0941 -6400.4224 -6327.9662 0.010997334 -1087.5408 0.0044274277 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.333367166140629223 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.333367166140629223 8.333367166140629223 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.333367166140629223 8.333367166140629223 y final -7.474375506661319335 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.333367166140629223 8.333367166140629223 y final -7.474375506661319335 7.474375506661319335 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.333367166140629223 8.333367166140629223 y final -7.474375506661319335 7.474375506661319335 z final -5.9876324149171180622 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.333367166140629223 8.333367166140629223 y final -7.474375506661319335 7.474375506661319335 z final -5.9876324149171180622 5.9876324149171180622 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.333367166140629223 8.333367166140629223 y final -7.474375506661319335 7.474375506661319335 z final -5.9876324149171180622 5.9876324149171180622 xy final -2.6865499315084340612e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.333367166140629223 8.333367166140629223 y final -7.474375506661319335 7.474375506661319335 z final -5.9876324149171180622 5.9876324149171180622 xy final -2.6865499315084340612e-07 xz final -0.58263931940596713766 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.333367166140629223 8.333367166140629223 y final -7.474375506661319335 7.474375506661319335 z final -5.9876324149171180622 5.9876324149171180622 xy final -2.6865499315084340612e-07 xz final -0.58263931940596713766 yz final -2.5861277221980020036e-08 remap Changing box ... triclinic box = (-8.3333672 -7.4725111 -5.9861389) to (8.3333672 7.4725111 5.9861389) with tilt (-2.6858798e-07 -0.58249399 -2.5854826e-08) triclinic box = (-8.3333672 -7.4743755 -5.9861389) to (8.3333672 7.4743755 5.9861389) with tilt (-2.6858798e-07 -0.58249399 -2.5854826e-08) triclinic box = (-8.3333672 -7.4743755 -5.9876324) to (8.3333672 7.4743755 5.9876324) with tilt (-2.6858798e-07 -0.58249399 -2.5854826e-08) triclinic box = (-8.3333672 -7.4743755 -5.9876324) to (8.3333672 7.4743755 5.9876324) with tilt (-2.6865499e-07 -0.58249399 -2.5854826e-08) triclinic box = (-8.3333672 -7.4743755 -5.9876324) to (8.3333672 7.4743755 5.9876324) with tilt (-2.6865499e-07 -0.58263932 -2.5854826e-08) triclinic box = (-8.3333672 -7.4743755 -5.9876324) to (8.3333672 7.4743755 5.9876324) with tilt (-2.6865499e-07 -0.58263932 -2.5861277e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29214501 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020202399 estimated relative force accuracy = 6.0838924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.052081712 -3.8221767 -7813.8498 -7230.9408 -7158.9145 0.011432345 -1102.3617 0.0048653022 -88.141489 -7711.6701 -7136.3837 -7065.2993 0.011282847 -1087.9464 0.0048016799 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3354458309363721469 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3354458309363721469 8.3354458309363721469 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3354458309363721469 8.3354458309363721469 y final -7.4762399056402806252 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3354458309363721469 8.3354458309363721469 y final -7.4762399056402806252 7.4762399056402806252 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3354458309363721469 8.3354458309363721469 y final -7.4762399056402806252 7.4762399056402806252 z final -5.9891259625386981114 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3354458309363721469 8.3354458309363721469 y final -7.4762399056402806252 7.4762399056402806252 z final -5.9891259625386981114 5.9891259625386981114 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3354458309363721469 8.3354458309363721469 y final -7.4762399056402806252 7.4762399056402806252 z final -5.9891259625386981114 5.9891259625386981114 xy final -2.6872200611995057006e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3354458309363721469 8.3354458309363721469 y final -7.4762399056402806252 7.4762399056402806252 z final -5.9891259625386981114 5.9891259625386981114 xy final -2.6872200611995057006e-07 xz final -0.58278465223694886355 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3354458309363721469 8.3354458309363721469 y final -7.4762399056402806252 7.4762399056402806252 z final -5.9891259625386981114 5.9891259625386981114 xy final -2.6872200611995057006e-07 xz final -0.58278465223694886355 yz final -2.586772802697427349e-08 remap Changing box ... triclinic box = (-8.3354458 -7.4743755 -5.9876324) to (8.3354458 7.4743755 5.9876324) with tilt (-2.6865499e-07 -0.58263932 -2.5861277e-08) triclinic box = (-8.3354458 -7.4762399 -5.9876324) to (8.3354458 7.4762399 5.9876324) with tilt (-2.6865499e-07 -0.58263932 -2.5861277e-08) triclinic box = (-8.3354458 -7.4762399 -5.989126) to (8.3354458 7.4762399 5.989126) with tilt (-2.6865499e-07 -0.58263932 -2.5861277e-08) triclinic box = (-8.3354458 -7.4762399 -5.989126) to (8.3354458 7.4762399 5.989126) with tilt (-2.6872201e-07 -0.58263932 -2.5861277e-08) triclinic box = (-8.3354458 -7.4762399 -5.989126) to (8.3354458 7.4762399 5.989126) with tilt (-2.6872201e-07 -0.58278465 -2.5861277e-08) triclinic box = (-8.3354458 -7.4762399 -5.989126) to (8.3354458 7.4762399 5.989126) with tilt (-2.6872201e-07 -0.58278465 -2.5867728e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213279 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020216063 estimated relative force accuracy = 6.0880072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.057868022 -3.8221069 -8558.4329 -7970.4126 -7903.9469 0.010319474 -1101.617 0.0054479456 -88.139879 -8446.5165 -7866.1856 -7800.5891 0.010184529 -1087.2114 0.0053767043 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375244957321168471 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375244957321168471 8.3375244957321168471 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375244957321168471 8.3375244957321168471 y final -7.4781043046192436918 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375244957321168471 8.3375244957321168471 y final -7.4781043046192436918 7.4781043046192436918 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375244957321168471 8.3375244957321168471 y final -7.4781043046192436918 7.4781043046192436918 z final -5.9906195101602799369 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375244957321168471 8.3375244957321168471 y final -7.4781043046192436918 7.4781043046192436918 z final -5.9906195101602799369 5.9906195101602799369 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375244957321168471 8.3375244957321168471 y final -7.4781043046192436918 7.4781043046192436918 z final -5.9906195101602799369 5.9906195101602799369 xy final -2.6878901908905783989e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375244957321168471 8.3375244957321168471 y final -7.4781043046192436918 7.4781043046192436918 z final -5.9906195101602799369 5.9906195101602799369 xy final -2.6878901908905783989e-07 xz final -0.58292998506793070046 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375244957321168471 8.3375244957321168471 y final -7.4781043046192436918 7.4781043046192436918 z final -5.9906195101602799369 5.9906195101602799369 xy final -2.6878901908905783989e-07 xz final -0.58292998506793070046 yz final -2.5874178831968533562e-08 remap Changing box ... triclinic box = (-8.3375245 -7.4762399 -5.989126) to (8.3375245 7.4762399 5.989126) with tilt (-2.6872201e-07 -0.58278465 -2.5867728e-08) triclinic box = (-8.3375245 -7.4781043 -5.989126) to (8.3375245 7.4781043 5.989126) with tilt (-2.6872201e-07 -0.58278465 -2.5867728e-08) triclinic box = (-8.3375245 -7.4781043 -5.9906195) to (8.3375245 7.4781043 5.9906195) with tilt (-2.6872201e-07 -0.58278465 -2.5867728e-08) triclinic box = (-8.3375245 -7.4781043 -5.9906195) to (8.3375245 7.4781043 5.9906195) with tilt (-2.6878902e-07 -0.58278465 -2.5867728e-08) triclinic box = (-8.3375245 -7.4781043 -5.9906195) to (8.3375245 7.4781043 5.9906195) with tilt (-2.6878902e-07 -0.58292999 -2.5867728e-08) triclinic box = (-8.3375245 -7.4781043 -5.9906195) to (8.3375245 7.4781043 5.9906195) with tilt (-2.6878902e-07 -0.58292999 -2.5874179e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28839378 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002781531 estimated relative force accuracy = 8.376498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19683 7200 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.063683128 -3.8220448 -9302.8264 -8716.0907 -8647.5314 0.01199252 -1102.8997 0.0062348924 -88.138447 -9181.1758 -8602.1127 -8534.45 0.011835697 -1088.4774 0.0061533603 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396031605278615473 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396031605278615473 8.3396031605278615473 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396031605278615473 8.3396031605278615473 y final -7.4799687035982058703 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396031605278615473 8.3396031605278615473 y final -7.4799687035982058703 7.4799687035982058703 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396031605278615473 8.3396031605278615473 y final -7.4799687035982058703 7.4799687035982058703 z final -5.9921130577818590979 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396031605278615473 8.3396031605278615473 y final -7.4799687035982058703 7.4799687035982058703 z final -5.9921130577818590979 5.9921130577818590979 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396031605278615473 8.3396031605278615473 y final -7.4799687035982058703 7.4799687035982058703 z final -5.9921130577818590979 5.9921130577818590979 xy final -2.6885603205816500384e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396031605278615473 8.3396031605278615473 y final -7.4799687035982058703 7.4799687035982058703 z final -5.9921130577818590979 5.9921130577818590979 xy final -2.6885603205816500384e-07 xz final -0.58307531789891242635 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396031605278615473 8.3396031605278615473 y final -7.4799687035982058703 7.4799687035982058703 z final -5.9921130577818590979 5.9921130577818590979 xy final -2.6885603205816500384e-07 xz final -0.58307531789891242635 yz final -2.5880629636962787016e-08 remap Changing box ... triclinic box = (-8.3396032 -7.4781043 -5.9906195) to (8.3396032 7.4781043 5.9906195) with tilt (-2.6878902e-07 -0.58292999 -2.5874179e-08) triclinic box = (-8.3396032 -7.4799687 -5.9906195) to (8.3396032 7.4799687 5.9906195) with tilt (-2.6878902e-07 -0.58292999 -2.5874179e-08) triclinic box = (-8.3396032 -7.4799687 -5.9921131) to (8.3396032 7.4799687 5.9921131) with tilt (-2.6878902e-07 -0.58292999 -2.5874179e-08) triclinic box = (-8.3396032 -7.4799687 -5.9921131) to (8.3396032 7.4799687 5.9921131) with tilt (-2.6885603e-07 -0.58292999 -2.5874179e-08) triclinic box = (-8.3396032 -7.4799687 -5.9921131) to (8.3396032 7.4799687 5.9921131) with tilt (-2.6885603e-07 -0.58307532 -2.5874179e-08) triclinic box = (-8.3396032 -7.4799687 -5.9921131) to (8.3396032 7.4799687 5.9921131) with tilt (-2.6885603e-07 -0.58307532 -2.588063e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210835 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020243415 estimated relative force accuracy = 6.0962442e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.069441386 -3.8219846 -10048.437 -9460.5582 -9392.791 0.012490712 -1103.5621 0.0052278747 -88.137058 -9917.0359 -9336.845 -9269.9639 0.012327374 -1089.1311 0.0051595112 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416818253236062475 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416818253236062475 8.3416818253236062475 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416818253236062475 8.3416818253236062475 y final -7.4818331025771689369 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416818253236062475 8.3416818253236062475 y final -7.4818331025771689369 7.4818331025771689369 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416818253236062475 8.3416818253236062475 y final -7.4818331025771689369 7.4818331025771689369 z final -5.9936066054034409234 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416818253236062475 8.3416818253236062475 y final -7.4818331025771689369 7.4818331025771689369 z final -5.9936066054034409234 5.9936066054034409234 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416818253236062475 8.3416818253236062475 y final -7.4818331025771689369 7.4818331025771689369 z final -5.9936066054034409234 5.9936066054034409234 xy final -2.6892304502727227366e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416818253236062475 8.3416818253236062475 y final -7.4818331025771689369 7.4818331025771689369 z final -5.9936066054034409234 5.9936066054034409234 xy final -2.6892304502727227366e-07 xz final -0.58322065072989426326 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416818253236062475 8.3416818253236062475 y final -7.4818331025771689369 7.4818331025771689369 z final -5.9936066054034409234 5.9936066054034409234 xy final -2.6892304502727227366e-07 xz final -0.58322065072989426326 yz final -2.5887080441957047087e-08 remap Changing box ... triclinic box = (-8.3416818 -7.4799687 -5.9921131) to (8.3416818 7.4799687 5.9921131) with tilt (-2.6885603e-07 -0.58307532 -2.588063e-08) triclinic box = (-8.3416818 -7.4818331 -5.9921131) to (8.3416818 7.4818331 5.9921131) with tilt (-2.6885603e-07 -0.58307532 -2.588063e-08) triclinic box = (-8.3416818 -7.4818331 -5.9936066) to (8.3416818 7.4818331 5.9936066) with tilt (-2.6885603e-07 -0.58307532 -2.588063e-08) triclinic box = (-8.3416818 -7.4818331 -5.9936066) to (8.3416818 7.4818331 5.9936066) with tilt (-2.6892305e-07 -0.58307532 -2.588063e-08) triclinic box = (-8.3416818 -7.4818331 -5.9936066) to (8.3416818 7.4818331 5.9936066) with tilt (-2.6892305e-07 -0.58322065 -2.588063e-08) triclinic box = (-8.3416818 -7.4818331 -5.9936066) to (8.3416818 7.4818331 5.9936066) with tilt (-2.6892305e-07 -0.58322065 -2.588708e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209613 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020257103 estimated relative force accuracy = 6.1003663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.075229122 -3.8219037 -10789.732 -10204.834 -10132.614 0.010516607 -1106.0244 0.00398363 -88.135193 -10648.637 -10071.388 -10000.112 0.010379084 -1091.5612 0.0039315371 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343760490119352724 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343760490119352724 8.343760490119352724 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343760490119352724 8.343760490119352724 y final -7.4836975015561320035 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343760490119352724 8.343760490119352724 y final -7.4836975015561320035 7.4836975015561320035 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343760490119352724 8.343760490119352724 y final -7.4836975015561320035 7.4836975015561320035 z final -5.9951001530250218607 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343760490119352724 8.343760490119352724 y final -7.4836975015561320035 7.4836975015561320035 z final -5.9951001530250218607 5.9951001530250218607 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343760490119352724 8.343760490119352724 y final -7.4836975015561320035 7.4836975015561320035 z final -5.9951001530250218607 5.9951001530250218607 xy final -2.6899005799637949055e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343760490119352724 8.343760490119352724 y final -7.4836975015561320035 7.4836975015561320035 z final -5.9951001530250218607 5.9951001530250218607 xy final -2.6899005799637949055e-07 xz final -0.58336598356087598916 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343760490119352724 8.343760490119352724 y final -7.4836975015561320035 7.4836975015561320035 z final -5.9951001530250218607 5.9951001530250218607 xy final -2.6899005799637949055e-07 xz final -0.58336598356087598916 yz final -2.5893531246951307158e-08 remap Changing box ... triclinic box = (-8.3437605 -7.4818331 -5.9936066) to (8.3437605 7.4818331 5.9936066) with tilt (-2.6892305e-07 -0.58322065 -2.588708e-08) triclinic box = (-8.3437605 -7.4836975 -5.9936066) to (8.3437605 7.4836975 5.9936066) with tilt (-2.6892305e-07 -0.58322065 -2.588708e-08) triclinic box = (-8.3437605 -7.4836975 -5.9951002) to (8.3437605 7.4836975 5.9951002) with tilt (-2.6892305e-07 -0.58322065 -2.588708e-08) triclinic box = (-8.3437605 -7.4836975 -5.9951002) to (8.3437605 7.4836975 5.9951002) with tilt (-2.6899006e-07 -0.58322065 -2.588708e-08) triclinic box = (-8.3437605 -7.4836975 -5.9951002) to (8.3437605 7.4836975 5.9951002) with tilt (-2.6899006e-07 -0.58336598 -2.588708e-08) triclinic box = (-8.3437605 -7.4836975 -5.9951002) to (8.3437605 7.4836975 5.9951002) with tilt (-2.6899006e-07 -0.58336598 -2.5893531e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208392 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020270799 estimated relative force accuracy = 6.1044909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.081017305 -3.8218332 -11533.915 -10948.173 -10876.4 0.010339598 -1106.6919 0.0042126091 -88.133568 -11383.089 -10805.007 -10734.172 0.01020439 -1092.22 0.0041575219 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458391549150956479 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458391549150956479 8.3458391549150956479 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458391549150956479 8.3458391549150956479 y final -7.4855619005350941819 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458391549150956479 8.3458391549150956479 y final -7.4855619005350941819 7.4855619005350941819 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458391549150956479 8.3458391549150956479 y final -7.4855619005350941819 7.4855619005350941819 z final -5.9965937006466019099 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458391549150956479 8.3458391549150956479 y final -7.4855619005350941819 7.4855619005350941819 z final -5.9965937006466019099 5.9965937006466019099 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458391549150956479 8.3458391549150956479 y final -7.4855619005350941819 7.4855619005350941819 z final -5.9965937006466019099 5.9965937006466019099 xy final -2.690570709654866545e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458391549150956479 8.3458391549150956479 y final -7.4855619005350941819 7.4855619005350941819 z final -5.9965937006466019099 5.9965937006466019099 xy final -2.690570709654866545e-07 xz final -0.58351131639185771505 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458391549150956479 8.3458391549150956479 y final -7.4855619005350941819 7.4855619005350941819 z final -5.9965937006466019099 5.9965937006466019099 xy final -2.690570709654866545e-07 xz final -0.58351131639185771505 yz final -2.5899982051945563921e-08 remap Changing box ... triclinic box = (-8.3458392 -7.4836975 -5.9951002) to (8.3458392 7.4836975 5.9951002) with tilt (-2.6899006e-07 -0.58336598 -2.5893531e-08) triclinic box = (-8.3458392 -7.4855619 -5.9951002) to (8.3458392 7.4855619 5.9951002) with tilt (-2.6899006e-07 -0.58336598 -2.5893531e-08) triclinic box = (-8.3458392 -7.4855619 -5.9965937) to (8.3458392 7.4855619 5.9965937) with tilt (-2.6899006e-07 -0.58336598 -2.5893531e-08) triclinic box = (-8.3458392 -7.4855619 -5.9965937) to (8.3458392 7.4855619 5.9965937) with tilt (-2.6905707e-07 -0.58336598 -2.5893531e-08) triclinic box = (-8.3458392 -7.4855619 -5.9965937) to (8.3458392 7.4855619 5.9965937) with tilt (-2.6905707e-07 -0.58351132 -2.5893531e-08) triclinic box = (-8.3458392 -7.4855619 -5.9965937) to (8.3458392 7.4855619 5.9965937) with tilt (-2.6905707e-07 -0.58351132 -2.5899982e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920717 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020284503 estimated relative force accuracy = 6.1086179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.086810883 -3.8217547 -12276.428 -11690.285 -11618.482 0.011155674 -1107.4125 0.0049313038 -88.131757 -12115.893 -11537.415 -11466.55 0.011009794 -1092.9312 0.0048668185 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479178197108403481 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479178197108403481 8.3479178197108403481 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479178197108403481 8.3479178197108403481 y final -7.4874262995140572485 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479178197108403481 8.3479178197108403481 y final -7.4874262995140572485 7.4874262995140572485 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479178197108403481 8.3479178197108403481 y final -7.4874262995140572485 7.4874262995140572485 z final -5.9980872482681828473 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479178197108403481 8.3479178197108403481 y final -7.4874262995140572485 7.4874262995140572485 z final -5.9980872482681828473 5.9980872482681828473 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479178197108403481 8.3479178197108403481 y final -7.4874262995140572485 7.4874262995140572485 z final -5.9980872482681828473 5.9980872482681828473 xy final -2.6912408393459392433e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479178197108403481 8.3479178197108403481 y final -7.4874262995140572485 7.4874262995140572485 z final -5.9980872482681828473 5.9980872482681828473 xy final -2.6912408393459392433e-07 xz final -0.58365664922283955196 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479178197108403481 8.3479178197108403481 y final -7.4874262995140572485 7.4874262995140572485 z final -5.9980872482681828473 5.9980872482681828473 xy final -2.6912408393459392433e-07 xz final -0.58365664922283955196 yz final -2.5906432856939823992e-08 remap Changing box ... triclinic box = (-8.3479178 -7.4855619 -5.9965937) to (8.3479178 7.4855619 5.9965937) with tilt (-2.6905707e-07 -0.58351132 -2.5899982e-08) triclinic box = (-8.3479178 -7.4874263 -5.9965937) to (8.3479178 7.4874263 5.9965937) with tilt (-2.6905707e-07 -0.58351132 -2.5899982e-08) triclinic box = (-8.3479178 -7.4874263 -5.9980872) to (8.3479178 7.4874263 5.9980872) with tilt (-2.6905707e-07 -0.58351132 -2.5899982e-08) triclinic box = (-8.3479178 -7.4874263 -5.9980872) to (8.3479178 7.4874263 5.9980872) with tilt (-2.6912408e-07 -0.58351132 -2.5899982e-08) triclinic box = (-8.3479178 -7.4874263 -5.9980872) to (8.3479178 7.4874263 5.9980872) with tilt (-2.6912408e-07 -0.58365665 -2.5899982e-08) triclinic box = (-8.3479178 -7.4874263 -5.9980872) to (8.3479178 7.4874263 5.9980872) with tilt (-2.6912408e-07 -0.58365665 -2.5906433e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205948 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020298216 estimated relative force accuracy = 6.1127474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.092599578 -3.8216726 -13018.763 -12431.742 -12359.758 0.010898917 -1109.186 0.0041139032 -88.129864 -12848.52 -12269.176 -12198.133 0.010756395 -1094.6815 0.0040601068 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90468 ave 90468 max 90468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90468 Ave neighs/atom = 418.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499964845065868246 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499964845065868246 8.3499964845065868246 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499964845065868246 8.3499964845065868246 y final -7.4892906984930203151 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499964845065868246 8.3499964845065868246 y final -7.4892906984930203151 7.4892906984930203151 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499964845065868246 8.3499964845065868246 y final -7.4892906984930203151 7.4892906984930203151 z final -5.9995807958897637846 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499964845065868246 8.3499964845065868246 y final -7.4892906984930203151 7.4892906984930203151 z final -5.9995807958897637846 5.9995807958897637846 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499964845065868246 8.3499964845065868246 y final -7.4892906984930203151 7.4892906984930203151 z final -5.9995807958897637846 5.9995807958897637846 xy final -2.6919109690370114121e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499964845065868246 8.3499964845065868246 y final -7.4892906984930203151 7.4892906984930203151 z final -5.9995807958897637846 5.9995807958897637846 xy final -2.6919109690370114121e-07 xz final -0.58380198205382138887 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499964845065868246 8.3499964845065868246 y final -7.4892906984930203151 7.4892906984930203151 z final -5.9995807958897637846 5.9995807958897637846 xy final -2.6919109690370114121e-07 xz final -0.58380198205382138887 yz final -2.5912883661934084064e-08 remap Changing box ... triclinic box = (-8.3499965 -7.4874263 -5.9980872) to (8.3499965 7.4874263 5.9980872) with tilt (-2.6912408e-07 -0.58365665 -2.5906433e-08) triclinic box = (-8.3499965 -7.4892907 -5.9980872) to (8.3499965 7.4892907 5.9980872) with tilt (-2.6912408e-07 -0.58365665 -2.5906433e-08) triclinic box = (-8.3499965 -7.4892907 -5.9995808) to (8.3499965 7.4892907 5.9995808) with tilt (-2.6912408e-07 -0.58365665 -2.5906433e-08) triclinic box = (-8.3499965 -7.4892907 -5.9995808) to (8.3499965 7.4892907 5.9995808) with tilt (-2.691911e-07 -0.58365665 -2.5906433e-08) triclinic box = (-8.3499965 -7.4892907 -5.9995808) to (8.3499965 7.4892907 5.9995808) with tilt (-2.691911e-07 -0.58380198 -2.5906433e-08) triclinic box = (-8.3499965 -7.4892907 -5.9995808) to (8.3499965 7.4892907 5.9995808) with tilt (-2.691911e-07 -0.58380198 -2.5912884e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204727 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020311937 estimated relative force accuracy = 6.1168794e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.098388651 -3.8215874 -13760.798 -13173.093 -13101.197 0.010869315 -1110.1774 0.0041286576 -88.127901 -13580.852 -13000.832 -12929.876 0.010727179 -1095.6599 0.0040746683 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90288 ave 90288 max 90288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90288 Ave neighs/atom = 418 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520751493023297485 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520751493023297485 8.3520751493023297485 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520751493023297485 8.3520751493023297485 y final -7.4911550974719816054 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520751493023297485 8.3520751493023297485 y final -7.4911550974719816054 7.4911550974719816054 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520751493023297485 8.3520751493023297485 y final -7.4911550974719816054 7.4911550974719816054 z final -6.0010743435113438338 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520751493023297485 8.3520751493023297485 y final -7.4911550974719816054 7.4911550974719816054 z final -6.0010743435113438338 6.0010743435113438338 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520751493023297485 8.3520751493023297485 y final -7.4911550974719816054 7.4911550974719816054 z final -6.0010743435113438338 6.0010743435113438338 xy final -2.692581098728083581e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520751493023297485 8.3520751493023297485 y final -7.4911550974719816054 7.4911550974719816054 z final -6.0010743435113438338 6.0010743435113438338 xy final -2.692581098728083581e-07 xz final -0.58394731488480311477 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3520751493023297485 8.3520751493023297485 y final -7.4911550974719816054 7.4911550974719816054 z final -6.0010743435113438338 6.0010743435113438338 xy final -2.692581098728083581e-07 xz final -0.58394731488480311477 yz final -2.5919334466928337518e-08 remap Changing box ... triclinic box = (-8.3520751 -7.4892907 -5.9995808) to (8.3520751 7.4892907 5.9995808) with tilt (-2.691911e-07 -0.58380198 -2.5912884e-08) triclinic box = (-8.3520751 -7.4911551 -5.9995808) to (8.3520751 7.4911551 5.9995808) with tilt (-2.691911e-07 -0.58380198 -2.5912884e-08) triclinic box = (-8.3520751 -7.4911551 -6.0010743) to (8.3520751 7.4911551 6.0010743) with tilt (-2.691911e-07 -0.58380198 -2.5912884e-08) triclinic box = (-8.3520751 -7.4911551 -6.0010743) to (8.3520751 7.4911551 6.0010743) with tilt (-2.6925811e-07 -0.58380198 -2.5912884e-08) triclinic box = (-8.3520751 -7.4911551 -6.0010743) to (8.3520751 7.4911551 6.0010743) with tilt (-2.6925811e-07 -0.58394731 -2.5912884e-08) triclinic box = (-8.3520751 -7.4911551 -6.0010743) to (8.3520751 7.4911551 6.0010743) with tilt (-2.6925811e-07 -0.58394731 -2.5919334e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203505 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020325665 estimated relative force accuracy = 6.1210138e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.10417822 -3.8214867 -14498.437 -13913.508 -13840.011 0.011240548 -1108.2175 0.0045553622 -88.125577 -14308.845 -13731.564 -13659.029 0.011093558 -1093.7256 0.0044957929 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90288 ave 90288 max 90288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90288 Ave neighs/atom = 418 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541538140980744487 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541538140980744487 8.3541538140980744487 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541538140980744487 8.3541538140980744487 y final -7.4930194964509455602 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541538140980744487 8.3541538140980744487 y final -7.4930194964509455602 7.4930194964509455602 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541538140980744487 8.3541538140980744487 y final -7.4930194964509455602 7.4930194964509455602 z final -6.0025678911329256593 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541538140980744487 8.3541538140980744487 y final -7.4930194964509455602 7.4930194964509455602 z final -6.0025678911329256593 6.0025678911329256593 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541538140980744487 8.3541538140980744487 y final -7.4930194964509455602 7.4930194964509455602 z final -6.0025678911329256593 6.0025678911329256593 xy final -2.6932512284191557499e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541538140980744487 8.3541538140980744487 y final -7.4930194964509455602 7.4930194964509455602 z final -6.0025678911329256593 6.0025678911329256593 xy final -2.6932512284191557499e-07 xz final -0.58409264771578495168 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3541538140980744487 8.3541538140980744487 y final -7.4930194964509455602 7.4930194964509455602 z final -6.0025678911329256593 6.0025678911329256593 xy final -2.6932512284191557499e-07 xz final -0.58409264771578495168 yz final -2.5925785271922597589e-08 remap Changing box ... triclinic box = (-8.3541538 -7.4911551 -6.0010743) to (8.3541538 7.4911551 6.0010743) with tilt (-2.6925811e-07 -0.58394731 -2.5919334e-08) triclinic box = (-8.3541538 -7.4930195 -6.0010743) to (8.3541538 7.4930195 6.0010743) with tilt (-2.6925811e-07 -0.58394731 -2.5919334e-08) triclinic box = (-8.3541538 -7.4930195 -6.0025679) to (8.3541538 7.4930195 6.0025679) with tilt (-2.6925811e-07 -0.58394731 -2.5919334e-08) triclinic box = (-8.3541538 -7.4930195 -6.0025679) to (8.3541538 7.4930195 6.0025679) with tilt (-2.6932512e-07 -0.58394731 -2.5919334e-08) triclinic box = (-8.3541538 -7.4930195 -6.0025679) to (8.3541538 7.4930195 6.0025679) with tilt (-2.6932512e-07 -0.58409265 -2.5919334e-08) triclinic box = (-8.3541538 -7.4930195 -6.0025679) to (8.3541538 7.4930195 6.0025679) with tilt (-2.6932512e-07 -0.58409265 -2.5925785e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28828927 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00027974181 estimated relative force accuracy = 8.4243414e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18225 7200 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 13.98 | 13.98 | 13.98 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.10999772 -3.8213938 -15240.393 -14653.914 -14581.117 0.010668305 -1109.5791 0.0059897967 -88.123435 -15041.098 -14462.288 -14390.444 0.010528798 -1095.0695 0.0059114698 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90288 ave 90288 max 90288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90288 Ave neighs/atom = 418 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562324788938191489 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562324788938191489 8.3562324788938191489 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562324788938191489 8.3562324788938191489 y final -7.4948838954299068504 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562324788938191489 8.3562324788938191489 y final -7.4948838954299068504 7.4948838954299068504 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562324788938191489 8.3562324788938191489 y final -7.4948838954299068504 7.4948838954299068504 z final -6.0040614387545048203 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562324788938191489 8.3562324788938191489 y final -7.4948838954299068504 7.4948838954299068504 z final -6.0040614387545048203 6.0040614387545048203 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562324788938191489 8.3562324788938191489 y final -7.4948838954299068504 7.4948838954299068504 z final -6.0040614387545048203 6.0040614387545048203 xy final -2.6939213581102273893e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562324788938191489 8.3562324788938191489 y final -7.4948838954299068504 7.4948838954299068504 z final -6.0040614387545048203 6.0040614387545048203 xy final -2.6939213581102273893e-07 xz final -0.58423798054676667757 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3562324788938191489 8.3562324788938191489 y final -7.4948838954299068504 7.4948838954299068504 z final -6.0040614387545048203 6.0040614387545048203 xy final -2.6939213581102273893e-07 xz final -0.58423798054676667757 yz final -2.5932236076916851043e-08 remap Changing box ... triclinic box = (-8.3562325 -7.4930195 -6.0025679) to (8.3562325 7.4930195 6.0025679) with tilt (-2.6932512e-07 -0.58409265 -2.5925785e-08) triclinic box = (-8.3562325 -7.4948839 -6.0025679) to (8.3562325 7.4948839 6.0025679) with tilt (-2.6932512e-07 -0.58409265 -2.5925785e-08) triclinic box = (-8.3562325 -7.4948839 -6.0040614) to (8.3562325 7.4948839 6.0040614) with tilt (-2.6932512e-07 -0.58409265 -2.5925785e-08) triclinic box = (-8.3562325 -7.4948839 -6.0040614) to (8.3562325 7.4948839 6.0040614) with tilt (-2.6939214e-07 -0.58409265 -2.5925785e-08) triclinic box = (-8.3562325 -7.4948839 -6.0040614) to (8.3562325 7.4948839 6.0040614) with tilt (-2.6939214e-07 -0.58423798 -2.5925785e-08) triclinic box = (-8.3562325 -7.4948839 -6.0040614) to (8.3562325 7.4948839 6.0040614) with tilt (-2.6939214e-07 -0.58423798 -2.5932236e-08) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201062 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020353148 estimated relative force accuracy = 6.1292899e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.11575571 -3.8212908 -15978.194 -15391.778 -15319.052 0.010714719 -1109.4216 0.0056651143 -88.12106 -15769.251 -15190.504 -15118.729 0.010574606 -1094.914 0.0055910331 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90258 ave 90258 max 90258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90258 Ave neighs/atom = 417.86111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 102.8704865540310891 found at scale 0.99975000000000002753 at step number -1 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 8.3125805181831804447 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 8.3125805181831804447 y final -7.4557315168716922216 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 8.3125805181831804447 y final -7.4557315168716922216 7.4557315168716922216 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 8.3125805181831804447 y final -7.4557315168716922216 7.4557315168716922216 z final -5.9726969387013104651 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 8.3125805181831804447 y final -7.4557315168716922216 7.4557315168716922216 z final -5.9726969387013104651 5.9726969387013104651 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 8.3125805181831804447 y final -7.4557315168716922216 7.4557315168716922216 z final -5.9726969387013104651 5.9726969387013104651 xy final -2.679848634597711843e-07 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 8.3125805181831804447 y final -7.4557315168716922216 7.4557315168716922216 z final -5.9726969387013104651 5.9726969387013104651 xy final -2.679848634597711843e-07 xz final -0.58118599109614932363 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3125805181831804447 8.3125805181831804447 y final -7.4557315168716922216 7.4557315168716922216 z final -5.9726969387013104651 5.9726969387013104651 xy final -2.679848634597711843e-07 xz final -0.58118599109614932363 yz final -2.5796769172037439175e-08 remap Changing box ... triclinic box = (-8.3125805 -7.4948839 -6.0040614) to (8.3125805 7.4948839 6.0040614) with tilt (-2.6939214e-07 -0.58423798 -2.5932236e-08) triclinic box = (-8.3125805 -7.4557315 -6.0040614) to (8.3125805 7.4557315 6.0040614) with tilt (-2.6939214e-07 -0.58423798 -2.5932236e-08) triclinic box = (-8.3125805 -7.4557315 -5.9726969) to (8.3125805 7.4557315 5.9726969) with tilt (-2.6939214e-07 -0.58423798 -2.5932236e-08) triclinic box = (-8.3125805 -7.4557315 -5.9726969) to (8.3125805 7.4557315 5.9726969) with tilt (-2.6798486e-07 -0.58423798 -2.5932236e-08) triclinic box = (-8.3125805 -7.4557315 -5.9726969) to (8.3125805 7.4557315 5.9726969) with tilt (-2.6798486e-07 -0.58118599 -2.5932236e-08) triclinic box = (-8.3125805 -7.4557315 -5.9726969) to (8.3125805 7.4557315 5.9726969) with tilt (-2.6798486e-07 -0.58118599 -2.5796769e-08) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29226725 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020066209 estimated relative force accuracy = 6.0428792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0 -3.8224242 -303.89366 270.53887 346.05534 0.0089351056 -1094.0099 0.0054536136 -88.147197 -299.91972 267.00111 341.53007 0.0088182636 -1079.7039 0.0053822981 3920 0 -3.8224315 -53.078351 48.667206 11.48463 0.0033653245 -115.64135 0.00073113925 -88.147364 -52.38426 48.030798 11.334449 0.0033213171 -114.12914 0.00072157834 Loop time of 0.163636 on 1 procs for 9 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1471968641885 -88.1473641537624 -88.1473641537624 Force two-norm initial, final = 68.741591 7.4999726 Force max component initial, final = 64.872588 6.8342416 Final line search alpha, max atom move = 2.8578519e-08 1.953125e-07 Iterations, force evaluations = 9 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058344 | 0.058344 | 0.058344 | 0.0 | 35.65 Bond | 0.013551 | 0.013551 | 0.013551 | 0.0 | 8.28 Kspace | 0.033124 | 0.033124 | 0.033124 | 0.0 | 20.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059996 | 0.00059996 | 0.00059996 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6408e-05 | 2.6408e-05 | 2.6408e-05 | 0.0 | 0.02 Other | | 0.05799 | | | 35.44 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2922726 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020055675 estimated relative force accuracy = 6.039707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3920 0.018875178 -3.8224315 -53.48734 47.679715 10.817299 0.0033673758 -115.20979 0.00073005327 -88.147364 -52.787901 47.05622 10.675845 0.0033233415 -113.70322 0.00072050656 4000 0.00099991683 -3.8224359 -703.64669 -329.9931 -337.22933 0.0071550766 -622.15627 0.0014649137 -88.147468 -694.44529 -325.67787 -332.81947 0.0070615115 -614.0205 0.0014457575 4097 0.00080350211 -3.8224365 -707.4924 -366.59528 -306.00652 0.0057016012 -680.95564 0.0022346407 -88.14748 -698.24071 -361.80141 -302.00496 0.0056270429 -672.05097 0.0022054189 Loop time of 0.621564 on 1 procs for 177 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.1473641464636 -88.1474790254068 -88.1474798617972 Force two-norm initial, final = 5.7551142 0.23022235 Force max component initial, final = 0.43527195 0.018529199 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 177 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34524 | 0.34524 | 0.34524 | 0.0 | 55.54 Bond | 0.07828 | 0.07828 | 0.07828 | 0.0 | 12.59 Kspace | 0.19338 | 0.19338 | 0.19338 | 0.0 | 31.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035638 | 0.0035638 | 0.0035638 | 0.0 | 0.57 Output | 2.5007e-05 | 2.5007e-05 | 2.5007e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001073 | | | 0.17 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545 ave 5545 max 5545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" jump SELF break print "======================================" ====================================== print "Relaxed a = (${delx_A}, 0.0, 0.0) Angstrom" Relaxed a = (16.6222446350023, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (-1.51081419611675e-07, 14.9137012117777, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (-0.593239232847515, 2.05070905412599e-08, 11.9469269248074) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -3.82243647530242 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 16.6222446350023 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 14.9137012117777 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 11.9469269248074 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt -1.51081419611675e-07 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt -0.593239232847515 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt 2.05070905412599e-08 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -3.82243647530242 write_dump all custom ${dumpfile} xs ys zs type id fx fy fz modify format float %20.15g write_dump all custom output/lammps0.dump xs ys zs type id fx fy fz modify format float %20.15g write_data "output/relax.dat" System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2922726 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020055675 estimated relative force accuracy = 6.039707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Total wall time: 0:00:21