# 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-2eba43f1-0ac3-482b-8e65-518b078bd7eb-007-05f2182a-5a91-4733-a9bd-2a67c47d4918/TE_317102643046_000-and-SM_039297821658_001-1709929925/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-2eba43f1-0ac3-482b-8e65-518b078bd7eb-007-05f2182a-5a91-4733-a9bd-2a67c47d4918/TE_317102643046_000-and-SM_039297821658_001-1709929925/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 = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 1440 atoms scanning bonds ... 6 = max bonds/atom scanning angles ... 15 = max angles/atom scanning dihedrals ... 34 = max dihedrals/atom reading bonds ... 2160 bonds reading angles ... 5616 angles reading dihedrals ... 12960 dihedrals Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 6 = max # of 1-2 neighbors 13 = max # of 1-3 neighbors 54 = max # of 1-4 neighbors 37 = max # of special neighbors special bonds CPU = 0.002 seconds read_data CPU = 0.064 seconds change_box all triclinic Changing box ... triclinic box = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) 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 1440 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 1440==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 1440==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 $(count(sm_charged))>0 then "special_bonds lj/coul 0 0 1" if 1440>0 then "special_bonds lj/coul 0 0 1" special_bonds lj/coul 0 0 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 6 = max # of 1-2 neighbors 13 = max # of 1-3 neighbors 37 = max # of special neighbors special bonds CPU = 0.001 seconds if (${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)&&(1440>0) then "kspace_modify slab 3.0" pair_modify mix sixthpower include /tmp/kim-shared-library-parameter-file-directory-XXXXXXBsDxfI/iff.lammps if """ $(is_typelabel(atom,ay1)) """ then """ mass ay1 26.981530 """ """ pair_coeff ay1 ay1 0.0350000000 4.5000000000 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 -7.7877000000000000668 variable xhi_orig string $(xhi) variable xhi_orig string 7.7877000000000000668 variable ylo_orig string $(ylo) variable ylo_orig string -9.0152999999999998693 variable yhi_orig string $(yhi) variable yhi_orig string 9.0152999999999998693 variable zlo_orig string $(zlo) variable zlo_orig string -29.918199999999998795 variable zhi_orig string $(zhi) variable zhi_orig string 29.918199999999998795 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 -7.7487614999999996357 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487614999999996357 7.7487614999999996357 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487614999999996357 7.7487614999999996357 y final -8.9702234999999994614 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487614999999996357 7.7487614999999996357 y final -8.9702234999999994614 8.9702234999999994614 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487614999999996357 7.7487614999999996357 y final -8.9702234999999994614 8.9702234999999994614 z final -29.768608999999997877 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487614999999996357 7.7487614999999996357 y final -8.9702234999999994614 8.9702234999999994614 z final -29.768608999999997877 29.768608999999997877 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487614999999996357 7.7487614999999996357 y final -8.9702234999999994614 8.9702234999999994614 z final -29.768608999999997877 29.768608999999997877 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487614999999996357 7.7487614999999996357 y final -8.9702234999999994614 8.9702234999999994614 z final -29.768608999999997877 29.768608999999997877 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487614999999996357 7.7487614999999996357 y final -8.9702234999999994614 8.9702234999999994614 z final -29.768608999999997877 29.768608999999997877 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7487615 -9.0153 -29.9182) to (7.7487615 9.0153 29.9182) with tilt (0 0 0) triclinic box = (-7.7487615 -8.9702235 -29.9182) to (7.7487615 8.9702235 29.9182) with tilt (0 0 0) triclinic box = (-7.7487615 -8.9702235 -29.768609) to (7.7487615 8.9702235 29.768609) with tilt (0 0 0) triclinic box = (-7.7487615 -8.9702235 -29.768609) to (7.7487615 8.9702235 29.768609) with tilt (0 0 0) triclinic box = (-7.7487615 -8.9702235 -29.768609) to (7.7487615 8.9702235 29.768609) with tilt (0 0 0) triclinic box = (-7.7487615 -8.9702235 -29.768609) to (7.7487615 8.9702235 29.768609) 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) = 0.29030118 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030859472 estimated relative force accuracy = 9.2932382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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 9 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.3112561 -7.0522709 96538.163 83387.064 65557.976 6109.6373 -13325.692 27787.534 -162.62923 95275.759 82296.633 64700.692 6029.7432 -13151.436 27424.164 Loop time of 2.205e-06 on 1 procs for 0 steps with 1440 atoms 181.4% 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 | | 2.205e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13736 ave 13736 max 13736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724584 ave 724584 max 724584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724584 Ave neighs/atom = 503.18333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 80757.694666687137214 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 -7.7507084250000000125 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7507084250000000125 7.7507084250000000125 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7507084250000000125 7.7507084250000000125 y final -8.972477324999999837 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7507084250000000125 7.7507084250000000125 y final -8.972477324999999837 8.972477324999999837 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7507084250000000125 7.7507084250000000125 y final -8.972477324999999837 8.972477324999999837 z final -29.776088549999997213 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7507084250000000125 7.7507084250000000125 y final -8.972477324999999837 8.972477324999999837 z final -29.776088549999997213 29.776088549999997213 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7507084250000000125 7.7507084250000000125 y final -8.972477324999999837 8.972477324999999837 z final -29.776088549999997213 29.776088549999997213 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7507084250000000125 7.7507084250000000125 y final -8.972477324999999837 8.972477324999999837 z final -29.776088549999997213 29.776088549999997213 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7507084250000000125 7.7507084250000000125 y final -8.972477324999999837 8.972477324999999837 z final -29.776088549999997213 29.776088549999997213 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7507084 -8.9702235 -29.768609) to (7.7507084 8.9702235 29.768609) with tilt (0 0 0) triclinic box = (-7.7507084 -8.9724773 -29.768609) to (7.7507084 8.9724773 29.768609) with tilt (0 0 0) triclinic box = (-7.7507084 -8.9724773 -29.776089) to (7.7507084 8.9724773 29.776089) with tilt (0 0 0) triclinic box = (-7.7507084 -8.9724773 -29.776089) to (7.7507084 8.9724773 29.776089) with tilt (0 0 0) triclinic box = (-7.7507084 -8.9724773 -29.776089) to (7.7507084 8.9724773 29.776089) with tilt (0 0 0) triclinic box = (-7.7507084 -8.9724773 -29.776089) to (7.7507084 8.9724773 29.776089) 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) = 0.29028801 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030881562 estimated relative force accuracy = 9.2998908e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.3092509 -7.0527071 94688.119 81475.437 63863.386 6158.2366 -13299.977 27739.554 -162.63929 93449.908 80410.005 63028.262 6077.707 -13126.057 27376.812 Loop time of 6.92e-07 on 1 procs for 0 steps with 1440 atoms 433.5% 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 | | 6.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13736 ave 13736 max 13736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723768 ave 723768 max 723768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723768 Ave neighs/atom = 502.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 78962.72482032267726 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 -7.7526553500000003893 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526553500000003893 7.7526553500000003893 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526553500000003893 7.7526553500000003893 y final -8.9747311500000002127 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526553500000003893 7.7526553500000003893 y final -8.9747311500000002127 8.9747311500000002127 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526553500000003893 7.7526553500000003893 y final -8.9747311500000002127 8.9747311500000002127 z final -29.783568100000000101 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526553500000003893 7.7526553500000003893 y final -8.9747311500000002127 8.9747311500000002127 z final -29.783568100000000101 29.783568100000000101 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526553500000003893 7.7526553500000003893 y final -8.9747311500000002127 8.9747311500000002127 z final -29.783568100000000101 29.783568100000000101 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526553500000003893 7.7526553500000003893 y final -8.9747311500000002127 8.9747311500000002127 z final -29.783568100000000101 29.783568100000000101 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526553500000003893 7.7526553500000003893 y final -8.9747311500000002127 8.9747311500000002127 z final -29.783568100000000101 29.783568100000000101 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7526554 -8.9724773 -29.776089) to (7.7526554 8.9724773 29.776089) with tilt (0 0 0) triclinic box = (-7.7526554 -8.9747312 -29.776089) to (7.7526554 8.9747312 29.776089) with tilt (0 0 0) triclinic box = (-7.7526554 -8.9747312 -29.783568) to (7.7526554 8.9747312 29.783568) with tilt (0 0 0) triclinic box = (-7.7526554 -8.9747312 -29.783568) to (7.7526554 8.9747312 29.783568) with tilt (0 0 0) triclinic box = (-7.7526554 -8.9747312 -29.783568) to (7.7526554 8.9747312 29.783568) with tilt (0 0 0) triclinic box = (-7.7526554 -8.9747312 -29.783568) to (7.7526554 8.9747312 29.783568) 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) = 0.29027485 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030903665 estimated relative force accuracy = 9.306547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.3072466 -7.0531344 92839.671 79565.24 62170.788 6207.1682 -13275.008 27691.673 -162.64914 91625.631 78524.787 61357.798 6125.9987 -13101.415 27329.556 Loop time of 7.32e-07 on 1 procs for 0 steps with 1440 atoms 273.2% 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 | | 7.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13736 ave 13736 max 13736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723300 ave 723300 max 723300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723300 Ave neighs/atom = 502.29167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 77169.405059275464737 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 -7.754602274999999878 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.754602274999999878 7.754602274999999878 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.754602274999999878 7.754602274999999878 y final -8.9769849750000005884 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.754602274999999878 7.754602274999999878 y final -8.9769849750000005884 8.9769849750000005884 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.754602274999999878 7.754602274999999878 y final -8.9769849750000005884 8.9769849750000005884 z final -29.791047649999999436 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.754602274999999878 7.754602274999999878 y final -8.9769849750000005884 8.9769849750000005884 z final -29.791047649999999436 29.791047649999999436 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.754602274999999878 7.754602274999999878 y final -8.9769849750000005884 8.9769849750000005884 z final -29.791047649999999436 29.791047649999999436 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.754602274999999878 7.754602274999999878 y final -8.9769849750000005884 8.9769849750000005884 z final -29.791047649999999436 29.791047649999999436 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.754602274999999878 7.754602274999999878 y final -8.9769849750000005884 8.9769849750000005884 z final -29.791047649999999436 29.791047649999999436 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7546023 -8.9747312 -29.783568) to (7.7546023 8.9747312 29.783568) with tilt (0 0 0) triclinic box = (-7.7546023 -8.976985 -29.783568) to (7.7546023 8.976985 29.783568) with tilt (0 0 0) triclinic box = (-7.7546023 -8.976985 -29.791048) to (7.7546023 8.976985 29.791048) with tilt (0 0 0) triclinic box = (-7.7546023 -8.976985 -29.791048) to (7.7546023 8.976985 29.791048) with tilt (0 0 0) triclinic box = (-7.7546023 -8.976985 -29.791048) to (7.7546023 8.976985 29.791048) with tilt (0 0 0) triclinic box = (-7.7546023 -8.976985 -29.791048) to (7.7546023 8.976985 29.791048) 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) = 0.29026168 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003092578 estimated relative force accuracy = 9.3132069e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.305243 -7.0535519 90993.391 77656.991 60479.05 6255.9991 -13249.847 27643.989 -162.65877 89803.495 76641.492 59688.181 6174.1911 -13076.582 27282.496 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 atoms 219.3% 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 | | 9.12e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13736 ave 13736 max 13736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722688 ave 722688 max 722688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722688 Ave neighs/atom = 501.86667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 75377.722604149763356 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 -7.7565492000000002548 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565492000000002548 7.7565492000000002548 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565492000000002548 7.7565492000000002548 y final -8.9792387999999991877 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565492000000002548 7.7565492000000002548 y final -8.9792387999999991877 8.9792387999999991877 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565492000000002548 7.7565492000000002548 y final -8.9792387999999991877 8.9792387999999991877 z final -29.798527199999998771 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565492000000002548 7.7565492000000002548 y final -8.9792387999999991877 8.9792387999999991877 z final -29.798527199999998771 29.798527199999998771 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565492000000002548 7.7565492000000002548 y final -8.9792387999999991877 8.9792387999999991877 z final -29.798527199999998771 29.798527199999998771 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565492000000002548 7.7565492000000002548 y final -8.9792387999999991877 8.9792387999999991877 z final -29.798527199999998771 29.798527199999998771 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565492000000002548 7.7565492000000002548 y final -8.9792387999999991877 8.9792387999999991877 z final -29.798527199999998771 29.798527199999998771 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7565492 -8.976985 -29.791048) to (7.7565492 8.976985 29.791048) with tilt (0 0 0) triclinic box = (-7.7565492 -8.9792388 -29.791048) to (7.7565492 8.9792388 29.791048) with tilt (0 0 0) triclinic box = (-7.7565492 -8.9792388 -29.798527) to (7.7565492 8.9792388 29.798527) with tilt (0 0 0) triclinic box = (-7.7565492 -8.9792388 -29.798527) to (7.7565492 8.9792388 29.798527) with tilt (0 0 0) triclinic box = (-7.7565492 -8.9792388 -29.798527) to (7.7565492 8.9792388 29.798527) with tilt (0 0 0) triclinic box = (-7.7565492 -8.9792388 -29.798527) to (7.7565492 8.9792388 29.798527) 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) = 0.29024852 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030947908 estimated relative force accuracy = 9.3198704e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.3032407 -7.0539607 89148.14 75750.395 58789.002 6304.8058 -13224.6 27596.457 -162.6682 87982.374 74759.827 58020.234 6222.3595 -13051.666 27235.585 Loop time of 3.6e-07 on 1 procs for 0 steps with 1440 atoms 555.6% 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 | | 3.6e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13736 ave 13736 max 13736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721968 ave 721968 max 721968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721968 Ave neighs/atom = 501.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 73587.478227343453909 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 -7.7584961249999997435 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584961249999997435 7.7584961249999997435 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584961249999997435 7.7584961249999997435 y final -8.9814926249999995633 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584961249999997435 7.7584961249999997435 y final -8.9814926249999995633 8.9814926249999995633 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584961249999997435 7.7584961249999997435 y final -8.9814926249999995633 8.9814926249999995633 z final -29.806006749999998107 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584961249999997435 7.7584961249999997435 y final -8.9814926249999995633 8.9814926249999995633 z final -29.806006749999998107 29.806006749999998107 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584961249999997435 7.7584961249999997435 y final -8.9814926249999995633 8.9814926249999995633 z final -29.806006749999998107 29.806006749999998107 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584961249999997435 7.7584961249999997435 y final -8.9814926249999995633 8.9814926249999995633 z final -29.806006749999998107 29.806006749999998107 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584961249999997435 7.7584961249999997435 y final -8.9814926249999995633 8.9814926249999995633 z final -29.806006749999998107 29.806006749999998107 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7584961 -8.9792388 -29.798527) to (7.7584961 8.9792388 29.798527) with tilt (0 0 0) triclinic box = (-7.7584961 -8.9814926 -29.798527) to (7.7584961 8.9814926 29.798527) with tilt (0 0 0) triclinic box = (-7.7584961 -8.9814926 -29.806007) to (7.7584961 8.9814926 29.806007) with tilt (0 0 0) triclinic box = (-7.7584961 -8.9814926 -29.806007) to (7.7584961 8.9814926 29.806007) with tilt (0 0 0) triclinic box = (-7.7584961 -8.9814926 -29.806007) to (7.7584961 8.9814926 29.806007) with tilt (0 0 0) triclinic box = (-7.7584961 -8.9814926 -29.806007) to (7.7584961 8.9814926 29.806007) 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) = 0.29023536 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030970047 estimated relative force accuracy = 9.3265377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.3012378 -7.0543596 87304.612 73845.697 57100.454 6353.5739 -13199.362 27548.833 -162.6774 86162.953 72880.037 56353.767 6270.4899 -13026.758 27188.584 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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 | | 9.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13716 ave 13716 max 13716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721344 ave 721344 max 721344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721344 Ave neighs/atom = 500.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 71798.918682275267201 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 -7.7604430500000001203 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7604430500000001203 7.7604430500000001203 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7604430500000001203 7.7604430500000001203 y final -8.983746449999999939 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7604430500000001203 7.7604430500000001203 y final -8.983746449999999939 8.983746449999999939 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7604430500000001203 7.7604430500000001203 y final -8.983746449999999939 8.983746449999999939 z final -29.813486300000000995 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7604430500000001203 7.7604430500000001203 y final -8.983746449999999939 8.983746449999999939 z final -29.813486300000000995 29.813486300000000995 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7604430500000001203 7.7604430500000001203 y final -8.983746449999999939 8.983746449999999939 z final -29.813486300000000995 29.813486300000000995 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7604430500000001203 7.7604430500000001203 y final -8.983746449999999939 8.983746449999999939 z final -29.813486300000000995 29.813486300000000995 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7604430500000001203 7.7604430500000001203 y final -8.983746449999999939 8.983746449999999939 z final -29.813486300000000995 29.813486300000000995 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7604431 -8.9814926 -29.806007) to (7.7604431 8.9814926 29.806007) with tilt (0 0 0) triclinic box = (-7.7604431 -8.9837464 -29.806007) to (7.7604431 8.9837464 29.806007) with tilt (0 0 0) triclinic box = (-7.7604431 -8.9837464 -29.813486) to (7.7604431 8.9837464 29.813486) with tilt (0 0 0) triclinic box = (-7.7604431 -8.9837464 -29.813486) to (7.7604431 8.9837464 29.813486) with tilt (0 0 0) triclinic box = (-7.7604431 -8.9837464 -29.813486) to (7.7604431 8.9837464 29.813486) with tilt (0 0 0) triclinic box = (-7.7604431 -8.9837464 -29.813486) to (7.7604431 8.9837464 29.813486) 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) = 0.29022221 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030992199 estimated relative force accuracy = 9.3332086e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2992355 -7.0547485 85462.952 71942.897 55413.71 6402.2892 -13174.092 27501.401 -162.68637 84345.376 71002.119 54689.08 6318.5681 -13001.818 27141.773 Loop time of 1.242e-06 on 1 procs for 0 steps with 1440 atoms 241.5% 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 | | 1.242e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13716 ave 13716 max 13716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720888 ave 720888 max 720888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720888 Ave neighs/atom = 500.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 70012.191450691068894 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 -7.7623899750000004971 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623899750000004971 7.7623899750000004971 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623899750000004971 7.7623899750000004971 y final -8.9860002750000003147 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623899750000004971 7.7623899750000004971 y final -8.9860002750000003147 8.9860002750000003147 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623899750000004971 7.7623899750000004971 y final -8.9860002750000003147 8.9860002750000003147 z final -29.82096585000000033 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623899750000004971 7.7623899750000004971 y final -8.9860002750000003147 8.9860002750000003147 z final -29.82096585000000033 29.82096585000000033 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623899750000004971 7.7623899750000004971 y final -8.9860002750000003147 8.9860002750000003147 z final -29.82096585000000033 29.82096585000000033 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623899750000004971 7.7623899750000004971 y final -8.9860002750000003147 8.9860002750000003147 z final -29.82096585000000033 29.82096585000000033 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623899750000004971 7.7623899750000004971 y final -8.9860002750000003147 8.9860002750000003147 z final -29.82096585000000033 29.82096585000000033 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.76239 -8.9837464 -29.813486) to (7.76239 8.9837464 29.813486) with tilt (0 0 0) triclinic box = (-7.76239 -8.9860003 -29.813486) to (7.76239 8.9860003 29.813486) with tilt (0 0 0) triclinic box = (-7.76239 -8.9860003 -29.820966) to (7.76239 8.9860003 29.820966) with tilt (0 0 0) triclinic box = (-7.76239 -8.9860003 -29.820966) to (7.76239 8.9860003 29.820966) with tilt (0 0 0) triclinic box = (-7.76239 -8.9860003 -29.820966) to (7.76239 8.9860003 29.820966) with tilt (0 0 0) triclinic box = (-7.76239 -8.9860003 -29.820966) to (7.76239 8.9860003 29.820966) 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) = 0.29020905 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031014362 estimated relative force accuracy = 9.3398831e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2972332 -7.0551266 83624.105 70043.049 53728.425 6450.2479 -13148.979 27453.833 -162.69509 82530.575 69127.115 53025.833 6365.8997 -12977.033 27094.826 Loop time of 1.303e-06 on 1 procs for 0 steps with 1440 atoms 230.2% 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 | | 1.303e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13716 ave 13716 max 13716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719784 ave 719784 max 719784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719784 Ave neighs/atom = 499.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 68227.840616334084189 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 -7.7643368999999999858 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7643368999999999858 7.7643368999999999858 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7643368999999999858 7.7643368999999999858 y final -8.9882541000000006903 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7643368999999999858 7.7643368999999999858 y final -8.9882541000000006903 8.9882541000000006903 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7643368999999999858 7.7643368999999999858 y final -8.9882541000000006903 8.9882541000000006903 z final -29.828445399999999665 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7643368999999999858 7.7643368999999999858 y final -8.9882541000000006903 8.9882541000000006903 z final -29.828445399999999665 29.828445399999999665 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7643368999999999858 7.7643368999999999858 y final -8.9882541000000006903 8.9882541000000006903 z final -29.828445399999999665 29.828445399999999665 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7643368999999999858 7.7643368999999999858 y final -8.9882541000000006903 8.9882541000000006903 z final -29.828445399999999665 29.828445399999999665 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7643368999999999858 7.7643368999999999858 y final -8.9882541000000006903 8.9882541000000006903 z final -29.828445399999999665 29.828445399999999665 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7643369 -8.9860003 -29.820966) to (7.7643369 8.9860003 29.820966) with tilt (0 0 0) triclinic box = (-7.7643369 -8.9882541 -29.820966) to (7.7643369 8.9882541 29.820966) with tilt (0 0 0) triclinic box = (-7.7643369 -8.9882541 -29.828445) to (7.7643369 8.9882541 29.828445) with tilt (0 0 0) triclinic box = (-7.7643369 -8.9882541 -29.828445) to (7.7643369 8.9882541 29.828445) with tilt (0 0 0) triclinic box = (-7.7643369 -8.9882541 -29.828445) to (7.7643369 8.9882541 29.828445) with tilt (0 0 0) triclinic box = (-7.7643369 -8.9882541 -29.828445) to (7.7643369 8.9882541 29.828445) 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) = 0.2901959 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031036538 estimated relative force accuracy = 9.3465614e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2952283 -7.0554962 81786.133 68144.343 52044.994 6498.8333 -13123.986 27406.301 -162.70361 80716.637 67253.238 51364.415 6413.8498 -12952.368 27047.917 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 atoms 302.4% 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 | | 9.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13716 ave 13716 max 13716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719700 ave 719700 max 719700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719700 Ave neighs/atom = 499.79167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 66444.763513629397494 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 -7.7662838249999994744 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662838249999994744 7.7662838249999994744 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662838249999994744 7.7662838249999994744 y final -8.9905079249999992896 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662838249999994744 7.7662838249999994744 y final -8.9905079249999992896 8.9905079249999992896 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662838249999994744 7.7662838249999994744 y final -8.9905079249999992896 8.9905079249999992896 z final -29.835924949999999001 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662838249999994744 7.7662838249999994744 y final -8.9905079249999992896 8.9905079249999992896 z final -29.835924949999999001 29.835924949999999001 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662838249999994744 7.7662838249999994744 y final -8.9905079249999992896 8.9905079249999992896 z final -29.835924949999999001 29.835924949999999001 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662838249999994744 7.7662838249999994744 y final -8.9905079249999992896 8.9905079249999992896 z final -29.835924949999999001 29.835924949999999001 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662838249999994744 7.7662838249999994744 y final -8.9905079249999992896 8.9905079249999992896 z final -29.835924949999999001 29.835924949999999001 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7662838 -8.9882541 -29.828445) to (7.7662838 8.9882541 29.828445) with tilt (0 0 0) triclinic box = (-7.7662838 -8.9905079 -29.828445) to (7.7662838 8.9905079 29.828445) with tilt (0 0 0) triclinic box = (-7.7662838 -8.9905079 -29.835925) to (7.7662838 8.9905079 29.835925) with tilt (0 0 0) triclinic box = (-7.7662838 -8.9905079 -29.835925) to (7.7662838 8.9905079 29.835925) with tilt (0 0 0) triclinic box = (-7.7662838 -8.9905079 -29.835925) to (7.7662838 8.9905079 29.835925) with tilt (0 0 0) triclinic box = (-7.7662838 -8.9905079 -29.835925) to (7.7662838 8.9905079 29.835925) 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) = 0.29018275 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031058727 estimated relative force accuracy = 9.3532433e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2932275 -7.0558556 79950.424 66246.939 50363.737 6547.2062 -13098.721 27358.901 -162.7119 78904.934 65380.645 49705.144 6461.5902 -12927.433 27001.136 Loop time of 3.3e-07 on 1 procs for 0 steps with 1440 atoms 606.1% 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 | | 3.3e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13716 ave 13716 max 13716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719268 ave 719268 max 719268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719268 Ave neighs/atom = 499.49167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 64663.574306474904006 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 -7.7682307500000007394 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7682307500000007394 7.7682307500000007394 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7682307500000007394 7.7682307500000007394 y final -8.9927617499999996653 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7682307500000007394 7.7682307500000007394 y final -8.9927617499999996653 8.9927617499999996653 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7682307500000007394 7.7682307500000007394 y final -8.9927617499999996653 8.9927617499999996653 z final -29.843404500000001889 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7682307500000007394 7.7682307500000007394 y final -8.9927617499999996653 8.9927617499999996653 z final -29.843404500000001889 29.843404500000001889 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7682307500000007394 7.7682307500000007394 y final -8.9927617499999996653 8.9927617499999996653 z final -29.843404500000001889 29.843404500000001889 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7682307500000007394 7.7682307500000007394 y final -8.9927617499999996653 8.9927617499999996653 z final -29.843404500000001889 29.843404500000001889 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7682307500000007394 7.7682307500000007394 y final -8.9927617499999996653 8.9927617499999996653 z final -29.843404500000001889 29.843404500000001889 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7682308 -8.9905079 -29.835925) to (7.7682308 8.9905079 29.835925) with tilt (0 0 0) triclinic box = (-7.7682308 -8.9927617 -29.835925) to (7.7682308 8.9927617 29.835925) with tilt (0 0 0) triclinic box = (-7.7682308 -8.9927617 -29.843405) to (7.7682308 8.9927617 29.843405) with tilt (0 0 0) triclinic box = (-7.7682308 -8.9927617 -29.843405) to (7.7682308 8.9927617 29.843405) with tilt (0 0 0) triclinic box = (-7.7682308 -8.9927617 -29.843405) to (7.7682308 8.9927617 29.843405) with tilt (0 0 0) triclinic box = (-7.7682308 -8.9927617 -29.843405) to (7.7682308 8.9927617 29.843405) 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) = 0.2901696 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031080927 estimated relative force accuracy = 9.3599288e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2912262 -7.0562052 78115.857 64351.741 48683.442 6595.5114 -13073.49 27311.465 -162.71996 77094.357 63510.23 48046.821 6509.2636 -12902.532 26954.321 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 atoms 256.1% 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 | | 7.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13716 ave 13716 max 13716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716100 ave 716100 max 716100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716100 Ave neighs/atom = 497.29167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 62883.802731625561137 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 -7.7701776750000002281 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7701776750000002281 7.7701776750000002281 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7701776750000002281 7.7701776750000002281 y final -8.995015575000000041 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7701776750000002281 7.7701776750000002281 y final -8.995015575000000041 8.995015575000000041 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7701776750000002281 7.7701776750000002281 y final -8.995015575000000041 8.995015575000000041 z final -29.850884050000001224 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7701776750000002281 7.7701776750000002281 y final -8.995015575000000041 8.995015575000000041 z final -29.850884050000001224 29.850884050000001224 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7701776750000002281 7.7701776750000002281 y final -8.995015575000000041 8.995015575000000041 z final -29.850884050000001224 29.850884050000001224 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7701776750000002281 7.7701776750000002281 y final -8.995015575000000041 8.995015575000000041 z final -29.850884050000001224 29.850884050000001224 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7701776750000002281 7.7701776750000002281 y final -8.995015575000000041 8.995015575000000041 z final -29.850884050000001224 29.850884050000001224 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7701777 -8.9927617 -29.843405) to (7.7701777 8.9927617 29.843405) with tilt (0 0 0) triclinic box = (-7.7701777 -8.9950156 -29.843405) to (7.7701777 8.9950156 29.843405) with tilt (0 0 0) triclinic box = (-7.7701777 -8.9950156 -29.850884) to (7.7701777 8.9950156 29.850884) with tilt (0 0 0) triclinic box = (-7.7701777 -8.9950156 -29.850884) to (7.7701777 8.9950156 29.850884) with tilt (0 0 0) triclinic box = (-7.7701777 -8.9950156 -29.850884) to (7.7701777 8.9950156 29.850884) with tilt (0 0 0) triclinic box = (-7.7701777 -8.9950156 -29.850884) to (7.7701777 8.9950156 29.850884) 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) = 0.29015645 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003110314 estimated relative force accuracy = 9.3666181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2892254 -7.0565469 76282.891 62457.798 47004.561 6643.9715 -13048.431 27264.183 -162.72784 75285.36 61641.054 46389.894 6557.09 -12877.8 26907.656 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 atoms 293.7% 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 | | 6.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13540 ave 13540 max 13540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715452 ave 715452 max 715452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715452 Ave neighs/atom = 496.84167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 61105.436252523955773 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 -7.7721245999999997167 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7721245999999997167 7.7721245999999997167 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7721245999999997167 7.7721245999999997167 y final -8.9972694000000004166 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7721245999999997167 7.7721245999999997167 y final -8.9972694000000004166 8.9972694000000004166 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7721245999999997167 7.7721245999999997167 y final -8.9972694000000004166 8.9972694000000004166 z final -29.858363599999997007 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7721245999999997167 7.7721245999999997167 y final -8.9972694000000004166 8.9972694000000004166 z final -29.858363599999997007 29.858363599999997007 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7721245999999997167 7.7721245999999997167 y final -8.9972694000000004166 8.9972694000000004166 z final -29.858363599999997007 29.858363599999997007 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7721245999999997167 7.7721245999999997167 y final -8.9972694000000004166 8.9972694000000004166 z final -29.858363599999997007 29.858363599999997007 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7721245999999997167 7.7721245999999997167 y final -8.9972694000000004166 8.9972694000000004166 z final -29.858363599999997007 29.858363599999997007 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7721246 -8.9950156 -29.850884) to (7.7721246 8.9950156 29.850884) with tilt (0 0 0) triclinic box = (-7.7721246 -8.9972694 -29.850884) to (7.7721246 8.9972694 29.850884) with tilt (0 0 0) triclinic box = (-7.7721246 -8.9972694 -29.858364) to (7.7721246 8.9972694 29.858364) with tilt (0 0 0) triclinic box = (-7.7721246 -8.9972694 -29.858364) to (7.7721246 8.9972694 29.858364) with tilt (0 0 0) triclinic box = (-7.7721246 -8.9972694 -29.858364) to (7.7721246 8.9972694 29.858364) with tilt (0 0 0) triclinic box = (-7.7721246 -8.9972694 -29.858364) to (7.7721246 8.9972694 29.858364) 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) = 0.2901433 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031125364 estimated relative force accuracy = 9.373311e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.287225 -7.0568784 74451.654 60565.842 45327.28 6692.3553 -13023.376 27216.938 -162.73548 73478.07 59773.838 44734.547 6604.8411 -12853.073 26861.03 Loop time of 6.41e-07 on 1 procs for 0 steps with 1440 atoms 312.0% 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 | | 6.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13540 ave 13540 max 13540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715200 ave 715200 max 715200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715200 Ave neighs/atom = 496.66667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 59328.818271138858108 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 -7.7740715250000000935 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7740715250000000935 7.7740715250000000935 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7740715250000000935 7.7740715250000000935 y final -8.9995232249999990159 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7740715250000000935 7.7740715250000000935 y final -8.9995232249999990159 8.9995232249999990159 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7740715250000000935 7.7740715250000000935 y final -8.9995232249999990159 8.9995232249999990159 z final -29.865843149999996342 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7740715250000000935 7.7740715250000000935 y final -8.9995232249999990159 8.9995232249999990159 z final -29.865843149999996342 29.865843149999996342 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7740715250000000935 7.7740715250000000935 y final -8.9995232249999990159 8.9995232249999990159 z final -29.865843149999996342 29.865843149999996342 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7740715250000000935 7.7740715250000000935 y final -8.9995232249999990159 8.9995232249999990159 z final -29.865843149999996342 29.865843149999996342 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7740715250000000935 7.7740715250000000935 y final -8.9995232249999990159 8.9995232249999990159 z final -29.865843149999996342 29.865843149999996342 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7740715 -8.9972694 -29.858364) to (7.7740715 8.9972694 29.858364) with tilt (0 0 0) triclinic box = (-7.7740715 -8.9995232 -29.858364) to (7.7740715 8.9995232 29.858364) with tilt (0 0 0) triclinic box = (-7.7740715 -8.9995232 -29.865843) to (7.7740715 8.9995232 29.865843) with tilt (0 0 0) triclinic box = (-7.7740715 -8.9995232 -29.865843) to (7.7740715 8.9995232 29.865843) with tilt (0 0 0) triclinic box = (-7.7740715 -8.9995232 -29.865843) to (7.7740715 8.9995232 29.865843) with tilt (0 0 0) triclinic box = (-7.7740715 -8.9995232 -29.865843) to (7.7740715 8.9995232 29.865843) 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) = 0.29013016 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031147601 estimated relative force accuracy = 9.3800076e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2852255 -7.0572 72622.201 58675.696 43651.636 6740.7113 -12998.375 27169.76 -162.7429 71672.54 57908.41 43080.815 6652.5648 -12828.399 26814.468 Loop time of 3.51e-07 on 1 procs for 0 steps with 1440 atoms 569.8% 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 | | 3.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13530 ave 13530 max 13530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714924 ave 714924 max 714924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714924 Ave neighs/atom = 496.475 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 57553.921555984699808 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 -7.7760184500000004704 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7760184500000004704 7.7760184500000004704 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7760184500000004704 7.7760184500000004704 y final -9.001777050000001168 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7760184500000004704 7.7760184500000004704 y final -9.001777050000001168 9.001777050000001168 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7760184500000004704 7.7760184500000004704 y final -9.001777050000001168 9.001777050000001168 z final -29.87332269999999923 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7760184500000004704 7.7760184500000004704 y final -9.001777050000001168 9.001777050000001168 z final -29.87332269999999923 29.87332269999999923 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7760184500000004704 7.7760184500000004704 y final -9.001777050000001168 9.001777050000001168 z final -29.87332269999999923 29.87332269999999923 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7760184500000004704 7.7760184500000004704 y final -9.001777050000001168 9.001777050000001168 z final -29.87332269999999923 29.87332269999999923 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7760184500000004704 7.7760184500000004704 y final -9.001777050000001168 9.001777050000001168 z final -29.87332269999999923 29.87332269999999923 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7760185 -8.9995232 -29.865843) to (7.7760185 8.9995232 29.865843) with tilt (0 0 0) triclinic box = (-7.7760185 -9.0017771 -29.865843) to (7.7760185 9.0017771 29.865843) with tilt (0 0 0) triclinic box = (-7.7760185 -9.0017771 -29.873323) to (7.7760185 9.0017771 29.873323) with tilt (0 0 0) triclinic box = (-7.7760185 -9.0017771 -29.873323) to (7.7760185 9.0017771 29.873323) with tilt (0 0 0) triclinic box = (-7.7760185 -9.0017771 -29.873323) to (7.7760185 9.0017771 29.873323) with tilt (0 0 0) triclinic box = (-7.7760185 -9.0017771 -29.873323) to (7.7760185 9.0017771 29.873323) 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) = 0.29011702 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003116985 estimated relative force accuracy = 9.3867078e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2832246 -7.0575121 70794.515 56787.354 41977.543 6788.9665 -12973.451 27122.675 -162.7501 69868.754 56044.761 41428.614 6700.189 -12803.801 26767.999 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 atoms 389.1% 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 | | 7.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13530 ave 13530 max 13530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713664 ave 713664 max 713664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713664 Ave neighs/atom = 495.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 55780.70976977157261 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 -7.777965374999999959 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777965374999999959 7.777965374999999959 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777965374999999959 7.777965374999999959 y final -9.0040308749999997673 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777965374999999959 7.777965374999999959 y final -9.0040308749999997673 9.0040308749999997673 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777965374999999959 7.777965374999999959 y final -9.0040308749999997673 9.0040308749999997673 z final -29.880802249999998565 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777965374999999959 7.777965374999999959 y final -9.0040308749999997673 9.0040308749999997673 z final -29.880802249999998565 29.880802249999998565 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777965374999999959 7.777965374999999959 y final -9.0040308749999997673 9.0040308749999997673 z final -29.880802249999998565 29.880802249999998565 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777965374999999959 7.777965374999999959 y final -9.0040308749999997673 9.0040308749999997673 z final -29.880802249999998565 29.880802249999998565 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777965374999999959 7.777965374999999959 y final -9.0040308749999997673 9.0040308749999997673 z final -29.880802249999998565 29.880802249999998565 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7779654 -9.0017771 -29.873323) to (7.7779654 9.0017771 29.873323) with tilt (0 0 0) triclinic box = (-7.7779654 -9.0040309 -29.873323) to (7.7779654 9.0040309 29.873323) with tilt (0 0 0) triclinic box = (-7.7779654 -9.0040309 -29.880802) to (7.7779654 9.0040309 29.880802) with tilt (0 0 0) triclinic box = (-7.7779654 -9.0040309 -29.880802) to (7.7779654 9.0040309 29.880802) with tilt (0 0 0) triclinic box = (-7.7779654 -9.0040309 -29.880802) to (7.7779654 9.0040309 29.880802) with tilt (0 0 0) triclinic box = (-7.7779654 -9.0040309 -29.880802) to (7.7779654 9.0040309 29.880802) 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) = 0.29010388 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031192112 estimated relative force accuracy = 9.3934118e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2812255 -7.0578135 68968.609 54900.948 40306.228 6837.2256 -12948.475 27075.964 -162.75705 68066.724 54183.023 39779.154 6747.817 -12779.151 26721.898 Loop time of 5.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13530 ave 13530 max 13530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712692 ave 712692 max 712692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712692 Ave neighs/atom = 494.925 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 54009.633871315978467 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 -7.7799123000000003358 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7799123000000003358 7.7799123000000003358 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7799123000000003358 7.7799123000000003358 y final -9.0062847000000001429 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7799123000000003358 7.7799123000000003358 y final -9.0062847000000001429 9.0062847000000001429 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7799123000000003358 7.7799123000000003358 y final -9.0062847000000001429 9.0062847000000001429 z final -29.888281799999997901 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7799123000000003358 7.7799123000000003358 y final -9.0062847000000001429 9.0062847000000001429 z final -29.888281799999997901 29.888281799999997901 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7799123000000003358 7.7799123000000003358 y final -9.0062847000000001429 9.0062847000000001429 z final -29.888281799999997901 29.888281799999997901 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7799123000000003358 7.7799123000000003358 y final -9.0062847000000001429 9.0062847000000001429 z final -29.888281799999997901 29.888281799999997901 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7799123000000003358 7.7799123000000003358 y final -9.0062847000000001429 9.0062847000000001429 z final -29.888281799999997901 29.888281799999997901 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7799123 -9.0040309 -29.880802) to (7.7799123 9.0040309 29.880802) with tilt (0 0 0) triclinic box = (-7.7799123 -9.0062847 -29.880802) to (7.7799123 9.0062847 29.880802) with tilt (0 0 0) triclinic box = (-7.7799123 -9.0062847 -29.888282) to (7.7799123 9.0062847 29.888282) with tilt (0 0 0) triclinic box = (-7.7799123 -9.0062847 -29.888282) to (7.7799123 9.0062847 29.888282) with tilt (0 0 0) triclinic box = (-7.7799123 -9.0062847 -29.888282) to (7.7799123 9.0062847 29.888282) with tilt (0 0 0) triclinic box = (-7.7799123 -9.0062847 -29.888282) to (7.7799123 9.0062847 29.888282) 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) = 0.29009074 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031214385 estimated relative force accuracy = 9.4001194e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2792263 -7.0581067 67144.314 53016.152 38635.425 6885.4089 -12923.548 27028.965 -162.76381 66266.286 52322.874 38130.199 6795.3702 -12754.55 26675.515 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 atoms 262.8% 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 | | 7.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13530 ave 13530 max 13530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712152 ave 712152 max 712152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712152 Ave neighs/atom = 494.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 52239.786400230783329 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 -7.7818592249999998245 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7818592249999998245 7.7818592249999998245 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7818592249999998245 7.7818592249999998245 y final -9.0085385249999987423 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7818592249999998245 7.7818592249999998245 y final -9.0085385249999987423 9.0085385249999987423 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7818592249999998245 7.7818592249999998245 y final -9.0085385249999987423 9.0085385249999987423 z final -29.895761349999997236 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7818592249999998245 7.7818592249999998245 y final -9.0085385249999987423 9.0085385249999987423 z final -29.895761349999997236 29.895761349999997236 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7818592249999998245 7.7818592249999998245 y final -9.0085385249999987423 9.0085385249999987423 z final -29.895761349999997236 29.895761349999997236 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7818592249999998245 7.7818592249999998245 y final -9.0085385249999987423 9.0085385249999987423 z final -29.895761349999997236 29.895761349999997236 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7818592249999998245 7.7818592249999998245 y final -9.0085385249999987423 9.0085385249999987423 z final -29.895761349999997236 29.895761349999997236 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7818592 -9.0062847 -29.888282) to (7.7818592 9.0062847 29.888282) with tilt (0 0 0) triclinic box = (-7.7818592 -9.0085385 -29.888282) to (7.7818592 9.0085385 29.888282) with tilt (0 0 0) triclinic box = (-7.7818592 -9.0085385 -29.895761) to (7.7818592 9.0085385 29.895761) with tilt (0 0 0) triclinic box = (-7.7818592 -9.0085385 -29.895761) to (7.7818592 9.0085385 29.895761) with tilt (0 0 0) triclinic box = (-7.7818592 -9.0085385 -29.895761) to (7.7818592 9.0085385 29.895761) with tilt (0 0 0) triclinic box = (-7.7818592 -9.0085385 -29.895761) to (7.7818592 9.0085385 29.895761) 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) = 0.29007761 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031236671 estimated relative force accuracy = 9.4068306e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2772285 -7.0583895 65322.255 51133.751 36966.18 6933.4302 -12898.539 26981.749 -162.77033 64468.053 50465.088 36482.783 6842.7636 -12729.869 26628.915 Loop time of 4.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13530 ave 13530 max 13530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711288 ave 711288 max 711288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711288 Ave neighs/atom = 493.95 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 50471.975064040605503 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 -7.7838061500000002013 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7838061500000002013 7.7838061500000002013 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7838061500000002013 7.7838061500000002013 y final -9.0107923500000008943 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7838061500000002013 7.7838061500000002013 y final -9.0107923500000008943 9.0107923500000008943 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7838061500000002013 7.7838061500000002013 y final -9.0107923500000008943 9.0107923500000008943 z final -29.903240900000000124 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7838061500000002013 7.7838061500000002013 y final -9.0107923500000008943 9.0107923500000008943 z final -29.903240900000000124 29.903240900000000124 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7838061500000002013 7.7838061500000002013 y final -9.0107923500000008943 9.0107923500000008943 z final -29.903240900000000124 29.903240900000000124 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7838061500000002013 7.7838061500000002013 y final -9.0107923500000008943 9.0107923500000008943 z final -29.903240900000000124 29.903240900000000124 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7838061500000002013 7.7838061500000002013 y final -9.0107923500000008943 9.0107923500000008943 z final -29.903240900000000124 29.903240900000000124 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7838062 -9.0085385 -29.895761) to (7.7838062 9.0085385 29.895761) with tilt (0 0 0) triclinic box = (-7.7838062 -9.0107924 -29.895761) to (7.7838062 9.0107924 29.895761) with tilt (0 0 0) triclinic box = (-7.7838062 -9.0107924 -29.903241) to (7.7838062 9.0107924 29.903241) with tilt (0 0 0) triclinic box = (-7.7838062 -9.0107924 -29.903241) to (7.7838062 9.0107924 29.903241) with tilt (0 0 0) triclinic box = (-7.7838062 -9.0107924 -29.903241) to (7.7838062 9.0107924 29.903241) with tilt (0 0 0) triclinic box = (-7.7838062 -9.0107924 -29.903241) to (7.7838062 9.0107924 29.903241) 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) = 0.29006447 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031258969 estimated relative force accuracy = 9.4135456e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2752273 -7.0586629 63501.45 49252.614 35298.764 6981.5059 -12873.624 26935.027 -162.77663 62671.059 48608.551 34837.172 6890.2106 -12705.279 26582.805 Loop time of 3.51e-07 on 1 procs for 0 steps with 1440 atoms 569.8% 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 | | 3.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13530 ave 13530 max 13530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710280 ave 710280 max 710280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710280 Ave neighs/atom = 493.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 48705.59378096878936 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 -7.7857530750000005781 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7857530750000005781 7.7857530750000005781 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7857530750000005781 7.7857530750000005781 y final -9.0130461749999994936 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7857530750000005781 7.7857530750000005781 y final -9.0130461749999994936 9.0130461749999994936 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7857530750000005781 7.7857530750000005781 y final -9.0130461749999994936 9.0130461749999994936 z final -29.91072044999999946 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7857530750000005781 7.7857530750000005781 y final -9.0130461749999994936 9.0130461749999994936 z final -29.91072044999999946 29.91072044999999946 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7857530750000005781 7.7857530750000005781 y final -9.0130461749999994936 9.0130461749999994936 z final -29.91072044999999946 29.91072044999999946 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7857530750000005781 7.7857530750000005781 y final -9.0130461749999994936 9.0130461749999994936 z final -29.91072044999999946 29.91072044999999946 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7857530750000005781 7.7857530750000005781 y final -9.0130461749999994936 9.0130461749999994936 z final -29.91072044999999946 29.91072044999999946 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7857531 -9.0107924 -29.903241) to (7.7857531 9.0107924 29.903241) with tilt (0 0 0) triclinic box = (-7.7857531 -9.0130462 -29.903241) to (7.7857531 9.0130462 29.903241) with tilt (0 0 0) triclinic box = (-7.7857531 -9.0130462 -29.91072) to (7.7857531 9.0130462 29.91072) with tilt (0 0 0) triclinic box = (-7.7857531 -9.0130462 -29.91072) to (7.7857531 9.0130462 29.91072) with tilt (0 0 0) triclinic box = (-7.7857531 -9.0130462 -29.91072) to (7.7857531 9.0130462 29.91072) with tilt (0 0 0) triclinic box = (-7.7857531 -9.0130462 -29.91072) to (7.7857531 9.0130462 29.91072) 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) = 0.29005134 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031281279 estimated relative force accuracy = 9.4202642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2732296 -7.0589272 61682.412 47373.26 33632.616 7029.5347 -12848.8 26888.132 -162.78273 60875.808 46753.772 33192.812 6937.6114 -12680.78 26536.523 Loop time of 5.81e-07 on 1 procs for 0 steps with 1440 atoms 344.2% 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 | | 5.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13530 ave 13530 max 13530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709800 ave 709800 max 709800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709800 Ave neighs/atom = 492.91667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 46940.797145169119176 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 -7.7877000000000000668 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7877000000000000668 7.7877000000000000668 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7877000000000000668 7.7877000000000000668 y final -9.0152999999999998693 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7877000000000000668 7.7877000000000000668 y final -9.0152999999999998693 9.0152999999999998693 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7877000000000000668 7.7877000000000000668 y final -9.0152999999999998693 9.0152999999999998693 z final -29.918199999999998795 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7877000000000000668 7.7877000000000000668 y final -9.0152999999999998693 9.0152999999999998693 z final -29.918199999999998795 29.918199999999998795 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7877000000000000668 7.7877000000000000668 y final -9.0152999999999998693 9.0152999999999998693 z final -29.918199999999998795 29.918199999999998795 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7877000000000000668 7.7877000000000000668 y final -9.0152999999999998693 9.0152999999999998693 z final -29.918199999999998795 29.918199999999998795 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7877000000000000668 7.7877000000000000668 y final -9.0152999999999998693 9.0152999999999998693 z final -29.918199999999998795 29.918199999999998795 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7877 -9.0130462 -29.91072) to (7.7877 9.0130462 29.91072) with tilt (0 0 0) triclinic box = (-7.7877 -9.0153 -29.91072) to (7.7877 9.0153 29.91072) with tilt (0 0 0) triclinic box = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) with tilt (0 0 0) triclinic box = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) with tilt (0 0 0) triclinic box = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) with tilt (0 0 0) triclinic box = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) 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) = 0.29003821 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031303601 estimated relative force accuracy = 9.4269865e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2712331 -7.0591814 59865.127 45495.787 31968.364 7077.6606 -12824.02 26841.009 -162.78859 59082.286 44900.851 31550.322 6985.1079 -12656.323 26490.016 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 atoms 262.8% 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 | | 7.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709200 ave 709200 max 709200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709200 Ave neighs/atom = 492.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 45177.819915547617711 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 7.7896469250000004436 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 7.7896469250000004436 y final -9.0175538250000002449 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 7.7896469250000004436 y final -9.0175538250000002449 9.0175538250000002449 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 7.7896469250000004436 y final -9.0175538250000002449 9.0175538250000002449 z final -29.925679550000001683 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 7.7896469250000004436 y final -9.0175538250000002449 9.0175538250000002449 z final -29.925679550000001683 29.925679550000001683 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 7.7896469250000004436 y final -9.0175538250000002449 9.0175538250000002449 z final -29.925679550000001683 29.925679550000001683 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 7.7896469250000004436 y final -9.0175538250000002449 9.0175538250000002449 z final -29.925679550000001683 29.925679550000001683 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 7.7896469250000004436 y final -9.0175538250000002449 9.0175538250000002449 z final -29.925679550000001683 29.925679550000001683 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7896469 -9.0153 -29.9182) to (7.7896469 9.0153 29.9182) with tilt (0 0 0) triclinic box = (-7.7896469 -9.0175538 -29.9182) to (7.7896469 9.0175538 29.9182) with tilt (0 0 0) triclinic box = (-7.7896469 -9.0175538 -29.92568) to (7.7896469 9.0175538 29.92568) with tilt (0 0 0) triclinic box = (-7.7896469 -9.0175538 -29.92568) to (7.7896469 9.0175538 29.92568) with tilt (0 0 0) triclinic box = (-7.7896469 -9.0175538 -29.92568) to (7.7896469 9.0175538 29.92568) with tilt (0 0 0) triclinic box = (-7.7896469 -9.0175538 -29.92568) to (7.7896469 9.0175538 29.92568) 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) = 0.29002508 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031325936 estimated relative force accuracy = 9.4337125e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2692356 -7.059426 58049.529 43619.991 30305.325 7125.5977 -12799.154 26794.176 -162.79423 57290.43 43049.584 29909.03 7032.4181 -12631.783 26443.796 Loop time of 8.61e-07 on 1 procs for 0 steps with 1440 atoms 348.4% 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 | | 8.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709008 ave 709008 max 709008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709008 Ave neighs/atom = 492.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 43416.348085677469498 variable argminscale string $(v_currscale) variable argminscale string 1.0002500000000000835 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 -7.7915938499999999323 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7915938499999999323 7.7915938499999999323 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7915938499999999323 7.7915938499999999323 y final -9.0198076499999988442 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7915938499999999323 7.7915938499999999323 y final -9.0198076499999988442 9.0198076499999988442 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7915938499999999323 7.7915938499999999323 y final -9.0198076499999988442 9.0198076499999988442 z final -29.933159099999997466 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7915938499999999323 7.7915938499999999323 y final -9.0198076499999988442 9.0198076499999988442 z final -29.933159099999997466 29.933159099999997466 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7915938499999999323 7.7915938499999999323 y final -9.0198076499999988442 9.0198076499999988442 z final -29.933159099999997466 29.933159099999997466 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7915938499999999323 7.7915938499999999323 y final -9.0198076499999988442 9.0198076499999988442 z final -29.933159099999997466 29.933159099999997466 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7915938499999999323 7.7915938499999999323 y final -9.0198076499999988442 9.0198076499999988442 z final -29.933159099999997466 29.933159099999997466 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7915938 -9.0175538 -29.92568) to (7.7915938 9.0175538 29.92568) with tilt (0 0 0) triclinic box = (-7.7915938 -9.0198076 -29.92568) to (7.7915938 9.0198076 29.92568) with tilt (0 0 0) triclinic box = (-7.7915938 -9.0198076 -29.933159) to (7.7915938 9.0198076 29.933159) with tilt (0 0 0) triclinic box = (-7.7915938 -9.0198076 -29.933159) to (7.7915938 9.0198076 29.933159) with tilt (0 0 0) triclinic box = (-7.7915938 -9.0198076 -29.933159) to (7.7915938 9.0198076 29.933159) with tilt (0 0 0) triclinic box = (-7.7915938 -9.0198076 -29.933159) to (7.7915938 9.0198076 29.933159) 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) = 0.29001196 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031348282 estimated relative force accuracy = 9.4404421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2672384 -7.0596611 56235.772 41745.963 28644.07 7173.5017 -12774.359 26747.478 -162.79965 55500.392 41200.062 28269.499 7079.6957 -12607.313 26397.709 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 atoms 374.5% 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 | | 8.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708048 ave 708048 max 708048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708048 Ave neighs/atom = 491.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 41656.650781946817006 variable argminscale string $(v_currscale) variable argminscale string 1.0004999999999999449 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 -7.7935407750000003091 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7935407750000003091 7.7935407750000003091 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7935407750000003091 7.7935407750000003091 y final -9.0220614750000009963 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7935407750000003091 7.7935407750000003091 y final -9.0220614750000009963 9.0220614750000009963 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7935407750000003091 7.7935407750000003091 y final -9.0220614750000009963 9.0220614750000009963 z final -29.940638650000000354 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7935407750000003091 7.7935407750000003091 y final -9.0220614750000009963 9.0220614750000009963 z final -29.940638650000000354 29.940638650000000354 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7935407750000003091 7.7935407750000003091 y final -9.0220614750000009963 9.0220614750000009963 z final -29.940638650000000354 29.940638650000000354 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7935407750000003091 7.7935407750000003091 y final -9.0220614750000009963 9.0220614750000009963 z final -29.940638650000000354 29.940638650000000354 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7935407750000003091 7.7935407750000003091 y final -9.0220614750000009963 9.0220614750000009963 z final -29.940638650000000354 29.940638650000000354 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7935408 -9.0198076 -29.933159) to (7.7935408 9.0198076 29.933159) with tilt (0 0 0) triclinic box = (-7.7935408 -9.0220615 -29.933159) to (7.7935408 9.0220615 29.933159) with tilt (0 0 0) triclinic box = (-7.7935408 -9.0220615 -29.940639) to (7.7935408 9.0220615 29.940639) with tilt (0 0 0) triclinic box = (-7.7935408 -9.0220615 -29.940639) to (7.7935408 9.0220615 29.940639) with tilt (0 0 0) triclinic box = (-7.7935408 -9.0220615 -29.940639) to (7.7935408 9.0220615 29.940639) with tilt (0 0 0) triclinic box = (-7.7935408 -9.0220615 -29.940639) to (7.7935408 9.0220615 29.940639) 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) = 0.28999883 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031370641 estimated relative force accuracy = 9.4471754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2652379 -7.0598867 54423.592 39874.15 26984.744 7221.61 -12749.602 26700.812 -162.80486 53711.909 39352.726 26631.872 7127.1749 -12582.879 26351.652 Loop time of 8.72e-07 on 1 procs for 0 steps with 1440 atoms 229.4% 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 | | 8.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708012 ave 708012 max 708012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708012 Ave neighs/atom = 491.675 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 39898.835762588263606 variable argminscale string $(v_currscale) variable argminscale string 1.0007500000000000284 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 -7.7954876999999989096 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7954876999999989096 7.7954876999999989096 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7954876999999989096 7.7954876999999989096 y final -9.0243152999999995956 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7954876999999989096 7.7954876999999989096 y final -9.0243152999999995956 9.0243152999999995956 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7954876999999989096 7.7954876999999989096 y final -9.0243152999999995956 9.0243152999999995956 z final -29.948118199999996136 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7954876999999989096 7.7954876999999989096 y final -9.0243152999999995956 9.0243152999999995956 z final -29.948118199999996136 29.948118199999996136 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7954876999999989096 7.7954876999999989096 y final -9.0243152999999995956 9.0243152999999995956 z final -29.948118199999996136 29.948118199999996136 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7954876999999989096 7.7954876999999989096 y final -9.0243152999999995956 9.0243152999999995956 z final -29.948118199999996136 29.948118199999996136 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7954876999999989096 7.7954876999999989096 y final -9.0243152999999995956 9.0243152999999995956 z final -29.948118199999996136 29.948118199999996136 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7954877 -9.0220615 -29.940639) to (7.7954877 9.0220615 29.940639) with tilt (0 0 0) triclinic box = (-7.7954877 -9.0243153 -29.940639) to (7.7954877 9.0243153 29.940639) with tilt (0 0 0) triclinic box = (-7.7954877 -9.0243153 -29.948118) to (7.7954877 9.0243153 29.948118) with tilt (0 0 0) triclinic box = (-7.7954877 -9.0243153 -29.948118) to (7.7954877 9.0243153 29.948118) with tilt (0 0 0) triclinic box = (-7.7954877 -9.0243153 -29.948118) to (7.7954877 9.0243153 29.948118) with tilt (0 0 0) triclinic box = (-7.7954877 -9.0243153 -29.948118) to (7.7954877 9.0243153 29.948118) 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) = 0.28998571 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031393012 estimated relative force accuracy = 9.4539124e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2632424 -7.0601023 52613.159 38003.843 25326.982 7269.4208 -12724.847 26654.327 -162.80983 51925.151 37506.876 24995.788 7174.3606 -12558.447 26305.776 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 707364 ave 707364 max 707364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707364 Ave neighs/atom = 491.225 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 38142.605037346358586 variable argminscale string $(v_currscale) variable argminscale string 1.0009999999999998899 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 -7.7974346250000001746 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7974346250000001746 7.7974346250000001746 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7974346250000001746 7.7974346250000001746 y final -9.0265691249999999712 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7974346250000001746 7.7974346250000001746 y final -9.0265691249999999712 9.0265691249999999712 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7974346250000001746 7.7974346250000001746 y final -9.0265691249999999712 9.0265691249999999712 z final -29.955597749999999024 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7974346250000001746 7.7974346250000001746 y final -9.0265691249999999712 9.0265691249999999712 z final -29.955597749999999024 29.955597749999999024 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7974346250000001746 7.7974346250000001746 y final -9.0265691249999999712 9.0265691249999999712 z final -29.955597749999999024 29.955597749999999024 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7974346250000001746 7.7974346250000001746 y final -9.0265691249999999712 9.0265691249999999712 z final -29.955597749999999024 29.955597749999999024 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7974346250000001746 7.7974346250000001746 y final -9.0265691249999999712 9.0265691249999999712 z final -29.955597749999999024 29.955597749999999024 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7974346 -9.0243153 -29.948118) to (7.7974346 9.0243153 29.948118) with tilt (0 0 0) triclinic box = (-7.7974346 -9.0265691 -29.948118) to (7.7974346 9.0265691 29.948118) with tilt (0 0 0) triclinic box = (-7.7974346 -9.0265691 -29.955598) to (7.7974346 9.0265691 29.955598) with tilt (0 0 0) triclinic box = (-7.7974346 -9.0265691 -29.955598) to (7.7974346 9.0265691 29.955598) with tilt (0 0 0) triclinic box = (-7.7974346 -9.0265691 -29.955598) to (7.7974346 9.0265691 29.955598) with tilt (0 0 0) triclinic box = (-7.7974346 -9.0265691 -29.955598) to (7.7974346 9.0265691 29.955598) 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) = 0.28997259 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031415395 estimated relative force accuracy = 9.460653e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2612459 -7.060309 50804.47 36135.129 23670.358 7317.222 -12700.119 26607.82 -162.81459 50140.113 35662.599 23360.827 7221.5366 -12534.043 26259.876 Loop time of 6.71e-07 on 1 procs for 0 steps with 1440 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 707028 ave 707028 max 707028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707028 Ave neighs/atom = 490.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 36387.846356678011944 variable argminscale string $(v_currscale) variable argminscale string 1.0012499999999999734 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 -7.7993815500000005514 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7993815500000005514 7.7993815500000005514 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7993815500000005514 7.7993815500000005514 y final -9.0288229500000003469 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7993815500000005514 7.7993815500000005514 y final -9.0288229500000003469 9.0288229500000003469 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7993815500000005514 7.7993815500000005514 y final -9.0288229500000003469 9.0288229500000003469 z final -29.963077300000001912 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7993815500000005514 7.7993815500000005514 y final -9.0288229500000003469 9.0288229500000003469 z final -29.963077300000001912 29.963077300000001912 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7993815500000005514 7.7993815500000005514 y final -9.0288229500000003469 9.0288229500000003469 z final -29.963077300000001912 29.963077300000001912 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7993815500000005514 7.7993815500000005514 y final -9.0288229500000003469 9.0288229500000003469 z final -29.963077300000001912 29.963077300000001912 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7993815500000005514 7.7993815500000005514 y final -9.0288229500000003469 9.0288229500000003469 z final -29.963077300000001912 29.963077300000001912 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7993816 -9.0265691 -29.955598) to (7.7993816 9.0265691 29.955598) with tilt (0 0 0) triclinic box = (-7.7993816 -9.028823 -29.955598) to (7.7993816 9.028823 29.955598) with tilt (0 0 0) triclinic box = (-7.7993816 -9.028823 -29.963077) to (7.7993816 9.028823 29.963077) with tilt (0 0 0) triclinic box = (-7.7993816 -9.028823 -29.963077) to (7.7993816 9.028823 29.963077) with tilt (0 0 0) triclinic box = (-7.7993816 -9.028823 -29.963077) to (7.7993816 9.028823 29.963077) with tilt (0 0 0) triclinic box = (-7.7993816 -9.028823 -29.963077) to (7.7993816 9.028823 29.963077) 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) = 0.28995947 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031437791 estimated relative force accuracy = 9.4673974e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2592507 -7.0605046 48997.707 34268.684 22015.874 7365.0589 -12675.734 26561.354 -162.81911 48356.977 33820.562 21727.978 7268.748 -12509.977 26214.019 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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 | | 9.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 706692 ave 706692 max 706692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706692 Ave neighs/atom = 490.75833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 34635.172525187241263 variable argminscale string $(v_currscale) variable argminscale string 1.0015000000000000568 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 -7.8013284749999991519 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8013284749999991519 7.8013284749999991519 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8013284749999991519 7.8013284749999991519 y final -9.0310767749999989462 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8013284749999991519 7.8013284749999991519 y final -9.0310767749999989462 9.0310767749999989462 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8013284749999991519 7.8013284749999991519 y final -9.0310767749999989462 9.0310767749999989462 z final -29.970556849999997695 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8013284749999991519 7.8013284749999991519 y final -9.0310767749999989462 9.0310767749999989462 z final -29.970556849999997695 29.970556849999997695 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8013284749999991519 7.8013284749999991519 y final -9.0310767749999989462 9.0310767749999989462 z final -29.970556849999997695 29.970556849999997695 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8013284749999991519 7.8013284749999991519 y final -9.0310767749999989462 9.0310767749999989462 z final -29.970556849999997695 29.970556849999997695 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8013284749999991519 7.8013284749999991519 y final -9.0310767749999989462 9.0310767749999989462 z final -29.970556849999997695 29.970556849999997695 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8013285 -9.028823 -29.963077) to (7.8013285 9.028823 29.963077) with tilt (0 0 0) triclinic box = (-7.8013285 -9.0310768 -29.963077) to (7.8013285 9.0310768 29.963077) with tilt (0 0 0) triclinic box = (-7.8013285 -9.0310768 -29.970557) to (7.8013285 9.0310768 29.970557) with tilt (0 0 0) triclinic box = (-7.8013285 -9.0310768 -29.970557) to (7.8013285 9.0310768 29.970557) with tilt (0 0 0) triclinic box = (-7.8013285 -9.0310768 -29.970557) to (7.8013285 9.0310768 29.970557) with tilt (0 0 0) triclinic box = (-7.8013285 -9.0310768 -29.970557) to (7.8013285 9.0310768 29.970557) 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) = 0.28994636 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031460199 estimated relative force accuracy = 9.4741454e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2572595 -7.0606916 47192.408 32403.662 20362.371 7412.7826 -12651.026 26514.832 -162.82342 46575.285 31979.928 20096.098 7315.8476 -12485.592 26168.104 Loop time of 6.51e-07 on 1 procs for 0 steps with 1440 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 706128 ave 706128 max 706128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706128 Ave neighs/atom = 490.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 32883.770396622938279 variable argminscale string $(v_currscale) variable argminscale string 1.0017499999999999183 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 -7.8032754000000004169 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8032754000000004169 7.8032754000000004169 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8032754000000004169 7.8032754000000004169 y final -9.0333305999999993219 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8032754000000004169 7.8032754000000004169 y final -9.0333305999999993219 9.0333305999999993219 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8032754000000004169 7.8032754000000004169 y final -9.0333305999999993219 9.0333305999999993219 z final -29.978036400000000583 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8032754000000004169 7.8032754000000004169 y final -9.0333305999999993219 9.0333305999999993219 z final -29.978036400000000583 29.978036400000000583 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8032754000000004169 7.8032754000000004169 y final -9.0333305999999993219 9.0333305999999993219 z final -29.978036400000000583 29.978036400000000583 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8032754000000004169 7.8032754000000004169 y final -9.0333305999999993219 9.0333305999999993219 z final -29.978036400000000583 29.978036400000000583 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8032754000000004169 7.8032754000000004169 y final -9.0333305999999993219 9.0333305999999993219 z final -29.978036400000000583 29.978036400000000583 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8032754 -9.0310768 -29.970557) to (7.8032754 9.0310768 29.970557) with tilt (0 0 0) triclinic box = (-7.8032754 -9.0333306 -29.970557) to (7.8032754 9.0333306 29.970557) with tilt (0 0 0) triclinic box = (-7.8032754 -9.0333306 -29.978036) to (7.8032754 9.0333306 29.978036) with tilt (0 0 0) triclinic box = (-7.8032754 -9.0333306 -29.978036) to (7.8032754 9.0333306 29.978036) with tilt (0 0 0) triclinic box = (-7.8032754 -9.0333306 -29.978036) to (7.8032754 9.0333306 29.978036) with tilt (0 0 0) triclinic box = (-7.8032754 -9.0333306 -29.978036) to (7.8032754 9.0333306 29.978036) 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) = 0.28993324 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031482619 estimated relative force accuracy = 9.4808971e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2552653 -7.0608691 45388.868 30540.458 18710.729 7460.2911 -12626.254 26468.183 -162.82751 44795.33 30141.088 18466.054 7362.7349 -12461.144 26122.065 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 atoms 262.8% 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 | | 7.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 705864 ave 705864 max 705864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705864 Ave neighs/atom = 490.18333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 31134.157204954688495 variable argminscale string $(v_currscale) variable argminscale string 1.0020000000000000018 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 -7.8052223250000007937 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8052223250000007937 7.8052223250000007937 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8052223250000007937 7.8052223250000007937 y final -9.0355844250000014739 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8052223250000007937 7.8052223250000007937 y final -9.0355844250000014739 9.0355844250000014739 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8052223250000007937 7.8052223250000007937 y final -9.0355844250000014739 9.0355844250000014739 z final -29.985515949999999918 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8052223250000007937 7.8052223250000007937 y final -9.0355844250000014739 9.0355844250000014739 z final -29.985515949999999918 29.985515949999999918 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8052223250000007937 7.8052223250000007937 y final -9.0355844250000014739 9.0355844250000014739 z final -29.985515949999999918 29.985515949999999918 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8052223250000007937 7.8052223250000007937 y final -9.0355844250000014739 9.0355844250000014739 z final -29.985515949999999918 29.985515949999999918 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8052223250000007937 7.8052223250000007937 y final -9.0355844250000014739 9.0355844250000014739 z final -29.985515949999999918 29.985515949999999918 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8052223 -9.0333306 -29.978036) to (7.8052223 9.0333306 29.978036) with tilt (0 0 0) triclinic box = (-7.8052223 -9.0355844 -29.978036) to (7.8052223 9.0355844 29.978036) with tilt (0 0 0) triclinic box = (-7.8052223 -9.0355844 -29.985516) to (7.8052223 9.0355844 29.985516) with tilt (0 0 0) triclinic box = (-7.8052223 -9.0355844 -29.985516) to (7.8052223 9.0355844 29.985516) with tilt (0 0 0) triclinic box = (-7.8052223 -9.0355844 -29.985516) to (7.8052223 9.0355844 29.985516) with tilt (0 0 0) triclinic box = (-7.8052223 -9.0355844 -29.985516) to (7.8052223 9.0355844 29.985516) 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) = 0.28992013 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031505051 estimated relative force accuracy = 9.4876524e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2532698 -7.0610357 43587.273 28679.282 17060.993 7507.8767 -12601.934 26421.621 -162.83135 43017.294 28304.251 16837.891 7409.6982 -12437.142 26076.112 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% 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 | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 705204 ave 705204 max 705204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705204 Ave neighs/atom = 489.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 29386.478639908695186 variable argminscale string $(v_currscale) variable argminscale string 1.0022500000000000853 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 -7.8071692499999993942 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8071692499999993942 7.8071692499999993942 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8071692499999993942 7.8071692499999993942 y final -9.0378382500000000732 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8071692499999993942 7.8071692499999993942 y final -9.0378382500000000732 9.0378382500000000732 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8071692499999993942 7.8071692499999993942 y final -9.0378382500000000732 9.0378382500000000732 z final -29.992995499999995701 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8071692499999993942 7.8071692499999993942 y final -9.0378382500000000732 9.0378382500000000732 z final -29.992995499999995701 29.992995499999995701 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8071692499999993942 7.8071692499999993942 y final -9.0378382500000000732 9.0378382500000000732 z final -29.992995499999995701 29.992995499999995701 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8071692499999993942 7.8071692499999993942 y final -9.0378382500000000732 9.0378382500000000732 z final -29.992995499999995701 29.992995499999995701 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8071692499999993942 7.8071692499999993942 y final -9.0378382500000000732 9.0378382500000000732 z final -29.992995499999995701 29.992995499999995701 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8071692 -9.0355844 -29.985516) to (7.8071692 9.0355844 29.985516) with tilt (0 0 0) triclinic box = (-7.8071692 -9.0378383 -29.985516) to (7.8071692 9.0378383 29.985516) with tilt (0 0 0) triclinic box = (-7.8071692 -9.0378383 -29.992995) to (7.8071692 9.0378383 29.992995) with tilt (0 0 0) triclinic box = (-7.8071692 -9.0378383 -29.992995) to (7.8071692 9.0378383 29.992995) with tilt (0 0 0) triclinic box = (-7.8071692 -9.0378383 -29.992995) to (7.8071692 9.0378383 29.992995) with tilt (0 0 0) triclinic box = (-7.8071692 -9.0378383 -29.992995) to (7.8071692 9.0378383 29.992995) 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) = 0.28990702 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031527495 estimated relative force accuracy = 9.4944115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.251277 -7.0611942 41787.612 26819.363 15412.148 7555.3113 -12577.517 26375.247 -162.83501 41241.166 26468.653 15210.607 7456.5126 -12413.044 26030.345 Loop time of 3.91e-07 on 1 procs for 0 steps with 1440 atoms 511.5% 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 | | 3.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 704472 ave 704472 max 704472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704472 Ave neighs/atom = 489.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27640.142204086958372 variable argminscale string $(v_currscale) variable argminscale string 1.0024999999999999467 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 -7.8091161750000006592 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8091161750000006592 7.8091161750000006592 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8091161750000006592 7.8091161750000006592 y final -9.0400920750000004489 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8091161750000006592 7.8091161750000006592 y final -9.0400920750000004489 9.0400920750000004489 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8091161750000006592 7.8091161750000006592 y final -9.0400920750000004489 9.0400920750000004489 z final -30.000475049999998589 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8091161750000006592 7.8091161750000006592 y final -9.0400920750000004489 9.0400920750000004489 z final -30.000475049999998589 30.000475049999998589 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8091161750000006592 7.8091161750000006592 y final -9.0400920750000004489 9.0400920750000004489 z final -30.000475049999998589 30.000475049999998589 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8091161750000006592 7.8091161750000006592 y final -9.0400920750000004489 9.0400920750000004489 z final -30.000475049999998589 30.000475049999998589 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8091161750000006592 7.8091161750000006592 y final -9.0400920750000004489 9.0400920750000004489 z final -30.000475049999998589 30.000475049999998589 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8091162 -9.0378383 -29.992995) to (7.8091162 9.0378383 29.992995) with tilt (0 0 0) triclinic box = (-7.8091162 -9.0400921 -29.992995) to (7.8091162 9.0400921 29.992995) with tilt (0 0 0) triclinic box = (-7.8091162 -9.0400921 -30.000475) to (7.8091162 9.0400921 30.000475) with tilt (0 0 0) triclinic box = (-7.8091162 -9.0400921 -30.000475) to (7.8091162 9.0400921 30.000475) with tilt (0 0 0) triclinic box = (-7.8091162 -9.0400921 -30.000475) to (7.8091162 9.0400921 30.000475) with tilt (0 0 0) triclinic box = (-7.8091162 -9.0400921 -30.000475) to (7.8091162 9.0400921 30.000475) 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) = 0.28989392 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031549951 estimated relative force accuracy = 9.5011742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2492843 -7.0613421 39989.16 24962.076 13765.297 7602.795 -12553.057 26328.809 -162.83842 39466.232 24635.654 13585.292 7503.3752 -12388.904 25984.514 Loop time of 4.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 703848 ave 703848 max 703848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703848 Ave neighs/atom = 488.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25895.726036673408089 variable argminscale string $(v_currscale) variable argminscale string 1.0027500000000000302 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 -7.8110630999999992596 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8110630999999992596 7.8110630999999992596 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8110630999999992596 7.8110630999999992596 y final -9.0423458999999990482 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8110630999999992596 7.8110630999999992596 y final -9.0423458999999990482 9.0423458999999990482 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8110630999999992596 7.8110630999999992596 y final -9.0423458999999990482 9.0423458999999990482 z final -30.007954599999994372 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8110630999999992596 7.8110630999999992596 y final -9.0423458999999990482 9.0423458999999990482 z final -30.007954599999994372 30.007954599999994372 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8110630999999992596 7.8110630999999992596 y final -9.0423458999999990482 9.0423458999999990482 z final -30.007954599999994372 30.007954599999994372 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8110630999999992596 7.8110630999999992596 y final -9.0423458999999990482 9.0423458999999990482 z final -30.007954599999994372 30.007954599999994372 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8110630999999992596 7.8110630999999992596 y final -9.0423458999999990482 9.0423458999999990482 z final -30.007954599999994372 30.007954599999994372 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8110631 -9.0400921 -30.000475) to (7.8110631 9.0400921 30.000475) with tilt (0 0 0) triclinic box = (-7.8110631 -9.0423459 -30.000475) to (7.8110631 9.0423459 30.000475) with tilt (0 0 0) triclinic box = (-7.8110631 -9.0423459 -30.007955) to (7.8110631 9.0423459 30.007955) with tilt (0 0 0) triclinic box = (-7.8110631 -9.0423459 -30.007955) to (7.8110631 9.0423459 30.007955) with tilt (0 0 0) triclinic box = (-7.8110631 -9.0423459 -30.007955) to (7.8110631 9.0423459 30.007955) with tilt (0 0 0) triclinic box = (-7.8110631 -9.0423459 -30.007955) to (7.8110631 9.0423459 30.007955) 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) = 0.28988081 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003157242 estimated relative force accuracy = 9.5079406e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2472907 -7.0614817 38192.44 23105.634 12119.587 7650.2649 -12528.541 26282.534 -162.84164 37693.008 22803.487 11961.102 7550.2244 -12364.708 25938.844 Loop time of 3.3e-07 on 1 procs for 0 steps with 1440 atoms 909.1% 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 | | 3.3e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13340 ave 13340 max 13340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 703620 ave 703620 max 703620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703620 Ave neighs/atom = 488.625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 24152.532477900494996 variable argminscale string $(v_currscale) variable argminscale string 1.0029999999999998916 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 -7.8130100249999996365 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8130100249999996365 7.8130100249999996365 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8130100249999996365 7.8130100249999996365 y final -9.0445997249999994239 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8130100249999996365 7.8130100249999996365 y final -9.0445997249999994239 9.0445997249999994239 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8130100249999996365 7.8130100249999996365 y final -9.0445997249999994239 9.0445997249999994239 z final -30.01543414999999726 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8130100249999996365 7.8130100249999996365 y final -9.0445997249999994239 9.0445997249999994239 z final -30.01543414999999726 30.01543414999999726 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8130100249999996365 7.8130100249999996365 y final -9.0445997249999994239 9.0445997249999994239 z final -30.01543414999999726 30.01543414999999726 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8130100249999996365 7.8130100249999996365 y final -9.0445997249999994239 9.0445997249999994239 z final -30.01543414999999726 30.01543414999999726 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8130100249999996365 7.8130100249999996365 y final -9.0445997249999994239 9.0445997249999994239 z final -30.01543414999999726 30.01543414999999726 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.81301 -9.0423459 -30.007955) to (7.81301 9.0423459 30.007955) with tilt (0 0 0) triclinic box = (-7.81301 -9.0445997 -30.007955) to (7.81301 9.0445997 30.007955) with tilt (0 0 0) triclinic box = (-7.81301 -9.0445997 -30.015434) to (7.81301 9.0445997 30.015434) with tilt (0 0 0) triclinic box = (-7.81301 -9.0445997 -30.015434) to (7.81301 9.0445997 30.015434) with tilt (0 0 0) triclinic box = (-7.81301 -9.0445997 -30.015434) to (7.81301 9.0445997 30.015434) with tilt (0 0 0) triclinic box = (-7.81301 -9.0445997 -30.015434) to (7.81301 9.0445997 30.015434) 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) = 0.28986771 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031594901 estimated relative force accuracy = 9.5147106e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2452977 -7.0616109 36397.45 21251.16 10475.442 7697.6591 -12503.992 26236.292 -162.84462 35921.49 20973.264 10338.458 7596.9989 -12340.481 25893.207 Loop time of 6.71e-07 on 1 procs for 0 steps with 1440 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13340 ave 13340 max 13340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 703356 ave 703356 max 703356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703356 Ave neighs/atom = 488.44167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22411.070531407378439 variable argminscale string $(v_currscale) variable argminscale string 1.0032499999999999751 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 -7.8149569500000009015 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8149569500000009015 7.8149569500000009015 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8149569500000009015 7.8149569500000009015 y final -9.0468535499999997995 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8149569500000009015 7.8149569500000009015 y final -9.0468535499999997995 9.0468535499999997995 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8149569500000009015 7.8149569500000009015 y final -9.0468535499999997995 9.0468535499999997995 z final -30.022913700000000148 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8149569500000009015 7.8149569500000009015 y final -9.0468535499999997995 9.0468535499999997995 z final -30.022913700000000148 30.022913700000000148 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8149569500000009015 7.8149569500000009015 y final -9.0468535499999997995 9.0468535499999997995 z final -30.022913700000000148 30.022913700000000148 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8149569500000009015 7.8149569500000009015 y final -9.0468535499999997995 9.0468535499999997995 z final -30.022913700000000148 30.022913700000000148 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8149569500000009015 7.8149569500000009015 y final -9.0468535499999997995 9.0468535499999997995 z final -30.022913700000000148 30.022913700000000148 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.814957 -9.0445997 -30.015434) to (7.814957 9.0445997 30.015434) with tilt (0 0 0) triclinic box = (-7.814957 -9.0468535 -30.015434) to (7.814957 9.0468535 30.015434) with tilt (0 0 0) triclinic box = (-7.814957 -9.0468535 -30.022914) to (7.814957 9.0468535 30.022914) with tilt (0 0 0) triclinic box = (-7.814957 -9.0468535 -30.022914) to (7.814957 9.0468535 30.022914) with tilt (0 0 0) triclinic box = (-7.814957 -9.0468535 -30.022914) to (7.814957 9.0468535 30.022914) with tilt (0 0 0) triclinic box = (-7.814957 -9.0468535 -30.022914) to (7.814957 9.0468535 30.022914) 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) = 0.2898546 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031617394 estimated relative force accuracy = 9.5214844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2433061 -7.06173 34604.274 19398.452 8833.0803 7744.9111 -12479.541 26190.036 -162.84736 34151.764 19144.783 8717.5725 7643.633 -12316.349 25847.556 Loop time of 8.71e-07 on 1 procs for 0 steps with 1440 atoms 229.6% 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 | | 8.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13340 ave 13340 max 13340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 702516 ave 702516 max 702516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702516 Ave neighs/atom = 487.85833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20671.373180816211971 variable argminscale string $(v_currscale) variable argminscale string 1.0035000000000000586 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 -7.8169038749999995019 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8169038749999995019 7.8169038749999995019 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8169038749999995019 7.8169038749999995019 y final -9.0491073749999983988 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8169038749999995019 7.8169038749999995019 y final -9.0491073749999983988 9.0491073749999983988 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8169038749999995019 7.8169038749999995019 y final -9.0491073749999983988 9.0491073749999983988 z final -30.03039324999999593 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8169038749999995019 7.8169038749999995019 y final -9.0491073749999983988 9.0491073749999983988 z final -30.03039324999999593 30.03039324999999593 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8169038749999995019 7.8169038749999995019 y final -9.0491073749999983988 9.0491073749999983988 z final -30.03039324999999593 30.03039324999999593 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8169038749999995019 7.8169038749999995019 y final -9.0491073749999983988 9.0491073749999983988 z final -30.03039324999999593 30.03039324999999593 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8169038749999995019 7.8169038749999995019 y final -9.0491073749999983988 9.0491073749999983988 z final -30.03039324999999593 30.03039324999999593 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8169039 -9.0468535 -30.022914) to (7.8169039 9.0468535 30.022914) with tilt (0 0 0) triclinic box = (-7.8169039 -9.0491074 -30.022914) to (7.8169039 9.0491074 30.022914) with tilt (0 0 0) triclinic box = (-7.8169039 -9.0491074 -30.030393) to (7.8169039 9.0491074 30.030393) with tilt (0 0 0) triclinic box = (-7.8169039 -9.0491074 -30.030393) to (7.8169039 9.0491074 30.030393) with tilt (0 0 0) triclinic box = (-7.8169039 -9.0491074 -30.030393) to (7.8169039 9.0491074 30.030393) with tilt (0 0 0) triclinic box = (-7.8169039 -9.0491074 -30.030393) to (7.8169039 9.0491074 30.030393) 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) = 0.28984151 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.000316399 estimated relative force accuracy = 9.5282618e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2413144 -7.0618397 32812.742 17547.59 7192.8145 7792.2485 -12455.164 26144.137 -162.84989 32383.658 17318.125 7098.756 7690.3513 -12292.291 25802.257 Loop time of 6.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13340 ave 13340 max 13340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 702084 ave 702084 max 702084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702084 Ave neighs/atom = 487.55833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18933.513184932631702 variable argminscale string $(v_currscale) variable argminscale string 1.0037499999999999201 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 -7.8188507999999998788 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8188507999999998788 7.8188507999999998788 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8188507999999998788 7.8188507999999998788 y final -9.0513612000000005509 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8188507999999998788 7.8188507999999998788 y final -9.0513612000000005509 9.0513612000000005509 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8188507999999998788 7.8188507999999998788 y final -9.0513612000000005509 9.0513612000000005509 z final -30.037872799999998819 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8188507999999998788 7.8188507999999998788 y final -9.0513612000000005509 9.0513612000000005509 z final -30.037872799999998819 30.037872799999998819 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8188507999999998788 7.8188507999999998788 y final -9.0513612000000005509 9.0513612000000005509 z final -30.037872799999998819 30.037872799999998819 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8188507999999998788 7.8188507999999998788 y final -9.0513612000000005509 9.0513612000000005509 z final -30.037872799999998819 30.037872799999998819 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8188507999999998788 7.8188507999999998788 y final -9.0513612000000005509 9.0513612000000005509 z final -30.037872799999998819 30.037872799999998819 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8188508 -9.0491074 -30.030393) to (7.8188508 9.0491074 30.030393) with tilt (0 0 0) triclinic box = (-7.8188508 -9.0513612 -30.030393) to (7.8188508 9.0513612 30.030393) with tilt (0 0 0) triclinic box = (-7.8188508 -9.0513612 -30.037873) to (7.8188508 9.0513612 30.037873) with tilt (0 0 0) triclinic box = (-7.8188508 -9.0513612 -30.037873) to (7.8188508 9.0513612 30.037873) with tilt (0 0 0) triclinic box = (-7.8188508 -9.0513612 -30.037873) to (7.8188508 9.0513612 30.037873) with tilt (0 0 0) triclinic box = (-7.8188508 -9.0513612 -30.037873) to (7.8188508 9.0513612 30.037873) 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) = 0.28982841 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031662417 estimated relative force accuracy = 9.5350429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2393228 -7.0619403 31022.853 15698.343 5553.3316 7839.5154 -12430.715 26098.02 -162.85221 30617.176 15493.06 5480.7122 7737.0001 -12268.162 25756.744 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13340 ave 13340 max 13340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 701796 ave 701796 max 701796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701796 Ave neighs/atom = 487.35833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17196.982500966576481 variable argminscale string $(v_currscale) variable argminscale string 1.0040000000000000036 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 -7.8207977250000011438 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8207977250000011438 7.8207977250000011438 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8207977250000011438 7.8207977250000011438 y final -9.0536150250000009265 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8207977250000011438 7.8207977250000011438 y final -9.0536150250000009265 9.0536150250000009265 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8207977250000011438 7.8207977250000011438 y final -9.0536150250000009265 9.0536150250000009265 z final -30.045352350000001707 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8207977250000011438 7.8207977250000011438 y final -9.0536150250000009265 9.0536150250000009265 z final -30.045352350000001707 30.045352350000001707 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8207977250000011438 7.8207977250000011438 y final -9.0536150250000009265 9.0536150250000009265 z final -30.045352350000001707 30.045352350000001707 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8207977250000011438 7.8207977250000011438 y final -9.0536150250000009265 9.0536150250000009265 z final -30.045352350000001707 30.045352350000001707 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8207977250000011438 7.8207977250000011438 y final -9.0536150250000009265 9.0536150250000009265 z final -30.045352350000001707 30.045352350000001707 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8207977 -9.0513612 -30.037873) to (7.8207977 9.0513612 30.037873) with tilt (0 0 0) triclinic box = (-7.8207977 -9.053615 -30.037873) to (7.8207977 9.053615 30.037873) with tilt (0 0 0) triclinic box = (-7.8207977 -9.053615 -30.045352) to (7.8207977 9.053615 30.045352) with tilt (0 0 0) triclinic box = (-7.8207977 -9.053615 -30.045352) to (7.8207977 9.053615 30.045352) with tilt (0 0 0) triclinic box = (-7.8207977 -9.053615 -30.045352) to (7.8207977 9.053615 30.045352) with tilt (0 0 0) triclinic box = (-7.8207977 -9.053615 -30.045352) to (7.8207977 9.053615 30.045352) 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) = 0.28981531 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031684947 estimated relative force accuracy = 9.5418277e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2373305 -7.0620302 29235.158 13851.06 3915.5649 7886.4507 -12406.451 26052.004 -162.85429 28852.858 13669.934 3864.3621 7783.3217 -12244.215 25711.329 Loop time of 6.52e-07 on 1 procs for 0 steps with 1440 atoms 460.1% 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 | | 6.52e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13340 ave 13340 max 13340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 700812 ave 700812 max 700812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700812 Ave neighs/atom = 486.675 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15462.384542722136757 variable argminscale string $(v_currscale) variable argminscale string 1.004250000000000087 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 -7.8227446499999997442 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8227446499999997442 7.8227446499999997442 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8227446499999997442 7.8227446499999997442 y final -9.0558688499999995258 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8227446499999997442 7.8227446499999997442 y final -9.0558688499999995258 9.0558688499999995258 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8227446499999997442 7.8227446499999997442 y final -9.0558688499999995258 9.0558688499999995258 z final -30.052831899999997489 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8227446499999997442 7.8227446499999997442 y final -9.0558688499999995258 9.0558688499999995258 z final -30.052831899999997489 30.052831899999997489 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8227446499999997442 7.8227446499999997442 y final -9.0558688499999995258 9.0558688499999995258 z final -30.052831899999997489 30.052831899999997489 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8227446499999997442 7.8227446499999997442 y final -9.0558688499999995258 9.0558688499999995258 z final -30.052831899999997489 30.052831899999997489 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8227446499999997442 7.8227446499999997442 y final -9.0558688499999995258 9.0558688499999995258 z final -30.052831899999997489 30.052831899999997489 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8227446 -9.053615 -30.045352) to (7.8227446 9.053615 30.045352) with tilt (0 0 0) triclinic box = (-7.8227446 -9.0558688 -30.045352) to (7.8227446 9.0558688 30.045352) with tilt (0 0 0) triclinic box = (-7.8227446 -9.0558688 -30.052832) to (7.8227446 9.0558688 30.052832) with tilt (0 0 0) triclinic box = (-7.8227446 -9.0558688 -30.052832) to (7.8227446 9.0558688 30.052832) with tilt (0 0 0) triclinic box = (-7.8227446 -9.0558688 -30.052832) to (7.8227446 9.0558688 30.052832) with tilt (0 0 0) triclinic box = (-7.8227446 -9.0558688 -30.052832) to (7.8227446 9.0558688 30.052832) 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) = 0.28980222 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031707489 estimated relative force accuracy = 9.5486161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2353395 -7.062111 27449.219 12005.655 2279.3349 7933.9017 -12381.73 26006.171 -162.85615 27090.273 11848.66 2249.5287 7830.1522 -12219.818 25666.095 Loop time of 6.51e-07 on 1 procs for 0 steps with 1440 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13340 ave 13340 max 13340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 700668 ave 700668 max 700668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700668 Ave neighs/atom = 486.575 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13729.487465387646807 variable argminscale string $(v_currscale) variable argminscale string 1.0044999999999999485 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 -7.8246915750000001211 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8246915750000001211 7.8246915750000001211 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8246915750000001211 7.8246915750000001211 y final -9.0581226749999999015 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8246915750000001211 7.8246915750000001211 y final -9.0581226749999999015 9.0581226749999999015 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8246915750000001211 7.8246915750000001211 y final -9.0581226749999999015 9.0581226749999999015 z final -30.060311450000000377 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8246915750000001211 7.8246915750000001211 y final -9.0581226749999999015 9.0581226749999999015 z final -30.060311450000000377 30.060311450000000377 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8246915750000001211 7.8246915750000001211 y final -9.0581226749999999015 9.0581226749999999015 z final -30.060311450000000377 30.060311450000000377 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8246915750000001211 7.8246915750000001211 y final -9.0581226749999999015 9.0581226749999999015 z final -30.060311450000000377 30.060311450000000377 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8246915750000001211 7.8246915750000001211 y final -9.0581226749999999015 9.0581226749999999015 z final -30.060311450000000377 30.060311450000000377 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8246916 -9.0558688 -30.052832) to (7.8246916 9.0558688 30.052832) with tilt (0 0 0) triclinic box = (-7.8246916 -9.0581227 -30.052832) to (7.8246916 9.0581227 30.052832) with tilt (0 0 0) triclinic box = (-7.8246916 -9.0581227 -30.060311) to (7.8246916 9.0581227 30.060311) with tilt (0 0 0) triclinic box = (-7.8246916 -9.0581227 -30.060311) to (7.8246916 9.0581227 30.060311) with tilt (0 0 0) triclinic box = (-7.8246916 -9.0581227 -30.060311) to (7.8246916 9.0581227 30.060311) with tilt (0 0 0) triclinic box = (-7.8246916 -9.0581227 -30.060311) to (7.8246916 9.0581227 30.060311) 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) = 0.28978913 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031730043 estimated relative force accuracy = 9.5554082e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2333491 -7.0621831 25664.319 10161.553 644.60871 7981.0339 -12357.45 25960.21 -162.85781 25328.714 10028.673 636.17934 7876.6681 -12195.855 25620.735 Loop time of 4.51e-07 on 1 procs for 0 steps with 1440 atoms 665.2% 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 | | 4.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13330 ave 13330 max 13330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 700500 ave 700500 max 700500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700500 Ave neighs/atom = 486.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11997.855390849494142 variable argminscale string $(v_currscale) variable argminscale string 1.004750000000000032 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 -7.8266384999999996097 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 30.06779099999999616 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 30.06779099999999616 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 30.06779099999999616 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 30.06779099999999616 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8266385 -9.0581227 -30.060311) to (7.8266385 9.0581227 30.060311) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.060311) to (7.8266385 9.0603765 30.060311) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) 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) = 0.28977604 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003175261 estimated relative force accuracy = 9.5622041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2313585 -7.0622449 23881.246 8319.4238 -988.64537 8028.0904 -12333.096 25914.258 -162.85924 23568.957 8210.6329 -975.71711 7923.1092 -12171.819 25575.384 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 atoms 249.4% 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 | | 8.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13330 ave 13330 max 13330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 700308 ave 700308 max 700308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700308 Ave neighs/atom = 486.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10267.95771136233634 variable argminscale string $(v_currscale) variable argminscale string 1.0049999999999998934 variable argminstep string $(v_stepnum) variable argminstep string 20 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 10267.95771136233634 found at scale 1.0049999999999998934 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 -7.8266384999999996097 $(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 -7.8266384999999996097 7.8266384999999996097 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 -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 $(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 -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 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 -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 $(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 -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 30.06779099999999616 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 -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 30.06779099999999616 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 30.06779099999999616 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 30.06779099999999616 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) 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) = 0.28977604 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003175261 estimated relative force accuracy = 9.5622041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 36.52 | 36.52 | 36.52 Mbytes Step v_fmax_eVperA v_E_eV v_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 -7.0622449 23881.246 8319.4238 -988.64537 8028.0904 -12333.096 25914.258 -162.85924 23568.957 8210.6329 -975.71711 7923.1092 -12171.819 25575.384 305 0 -7.0637212 -87.060889 -94.281124 -63.300606 1.806236 -350.46415 219.70163 -162.89328 -85.922417 -93.048235 -62.472841 1.7826164 -345.88122 216.82865 Loop time of 12.0698 on 1 procs for 305 steps with 1440 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 = -162.859237513964 -162.893282819332 -162.893282819332 Force two-norm initial, final = 6767.7596 44.874323 Force max component initial, final = 5863.1268 23.220747 Final line search alpha, max atom move = 3.8949203e-09 9.0442959e-08 Iterations, force evaluations = 305 323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8383 | 4.8383 | 4.8383 | 0.0 | 40.09 Bond | 2.0756 | 2.0756 | 2.0756 | 0.0 | 17.20 Kspace | 1.863 | 1.863 | 1.863 | 0.0 | 15.43 Neigh | 0.028072 | 0.028072 | 0.028072 | 0.0 | 0.23 Comm | 0.015293 | 0.015293 | 0.015293 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0017434 | 0.0017434 | 0.0017434 | 0.0 | 0.01 Other | | 3.248 | | | 26.91 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13330 ave 13330 max 13330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 697668 ave 697668 max 697668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697668 Ave neighs/atom = 484.49167 Ave special neighs/atom = 10.2 Neighbor list builds = 1 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) = 0.28952526 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032352173 estimated relative force accuracy = 9.7427608e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 305 2.1368744 -7.0637212 -87.036145 -94.280312 -63.279277 1.8108925 -350.45425 219.70226 -162.89328 -85.897997 -93.047433 -62.451791 1.7872119 -345.87145 216.82927 1000 0.0009346762 -7.0972568 -62158.032 -56567.486 -2591.0147 -2601.409 -526.05904 -14.319171 -163.66663 -61345.208 -55827.768 -2557.1327 -2567.3911 -519.17991 -14.131923 2000 0.0014671177 -7.0973474 -62110.021 -56538.343 -2631.0058 -2595.2593 -607.70473 -12.737671 -163.66872 -61297.824 -55799.006 -2596.6008 -2561.3218 -599.75794 -12.571104 3000 0.0015707955 -7.097576 -61962.009 -56446.64 -2243.4723 -2578.0675 -618.12187 15.171782 -163.67399 -61151.748 -55708.502 -2214.135 -2544.3548 -610.03886 14.973385 4000 0.0010109118 -7.0976496 -61967.583 -56395.568 -1933.8492 -2580.292 -417.29245 25.866839 -163.67569 -61157.249 -55658.098 -1908.5608 -2546.5502 -411.83563 25.528585 5000 0.0019686902 -7.0976827 -62029.128 -56412.044 -2266.1962 -2596.4509 -358.6559 -45.340456 -163.67645 -61217.99 -55674.359 -2236.5618 -2562.4978 -353.96585 -44.747551 6000 0.001341451 -7.097786 -61988.144 -56366.582 -1948.5183 -2589.6322 -407.49931 -87.76726 -163.67883 -61177.541 -55629.491 -1923.038 -2555.7682 -402.17055 -86.619551 7000 0.0027575849 -7.0979522 -61862.085 -56306.075 -1273.4472 -2559.3233 -638.84328 -25.271813 -163.68267 -61053.131 -55569.776 -1256.7947 -2525.8557 -630.4893 -24.94134 8000 0.0015387873 -7.0981936 -61792.55 -56307.316 -1145.0656 -2532.0294 -931.65734 97.706313 -163.68823 -60984.506 -55571 -1130.0919 -2498.9188 -919.47431 96.428634 9000 0.0040654194 -7.0983932 -61539.433 -56183.49 100.47725 -2475.0587 -1589.9802 110.81785 -163.69284 -60734.698 -55448.794 99.163338 -2442.693 -1569.1885 109.36871 10000 0.0021866059 -7.0985833 -61381.6 -56067.372 1039.2934 -2437.2622 -1728.7173 95.023551 -163.69722 -60578.93 -55334.194 1025.7028 -2405.3907 -1706.1113 93.780954 10305 0.0019354678 -7.0986248 -61410.356 -56080.126 721.89031 -2452.5049 -1519.7412 100.75523 -163.69818 -60607.309 -55346.781 712.45034 -2420.4342 -1499.868 99.437681 Loop time of 271.131 on 1 procs for 10000 steps with 1440 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -162.893282490955 -163.698175467351 -163.69817858531 Force two-norm initial, final = 1428.3051 0.8653989 Force max component initial, final = 49.277494 0.044632948 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 10000 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.43 | 151.43 | 151.43 | 0.0 | 55.85 Bond | 62.713 | 62.713 | 62.713 | 0.0 | 23.13 Kspace | 56.12 | 56.12 | 56.12 | 0.0 | 20.70 Neigh | 0.081715 | 0.081715 | 0.081715 | 0.0 | 0.03 Comm | 0.46376 | 0.46376 | 0.46376 | 0.0 | 0.17 Output | 0.00089273 | 0.00089273 | 0.00089273 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.318 | | | 0.12 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12780 ave 12780 max 12780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716076 ave 716076 max 716076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716076 Ave neighs/atom = 497.275 Ave special neighs/atom = 10.2 Neighbor list builds = 3 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 -7.8571744724629999368 variable xhi_orig string $(xhi) variable xhi_orig string 7.8571744724629999368 variable ylo_orig string $(ylo) variable ylo_orig string -9.0694135514072176107 variable yhi_orig string $(yhi) variable yhi_orig string 9.0694135514072176107 variable zlo_orig string $(zlo) variable zlo_orig string -30.046198379229039688 variable zhi_orig string $(zhi) variable zhi_orig string 30.046198379229039688 variable xy_orig string $(xy) variable xy_orig string 0.047859391234545238525 variable xz_orig string $(xz) variable xz_orig string -0.22833040187672851151 variable yz_orig string $(yz) variable yz_orig string 0.52597258304285421371 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 -7.8178886001006846485 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8178886001006846485 7.8178886001006846485 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8178886001006846485 7.8178886001006846485 y final -9.0240664836501807144 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8178886001006846485 7.8178886001006846485 y final -9.0240664836501807144 9.0240664836501807144 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8178886001006846485 7.8178886001006846485 y final -9.0240664836501807144 9.0240664836501807144 z final -29.895967387332895271 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8178886001006846485 7.8178886001006846485 y final -9.0240664836501807144 9.0240664836501807144 z final -29.895967387332895271 29.895967387332895271 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8178886001006846485 7.8178886001006846485 y final -9.0240664836501807144 9.0240664836501807144 z final -29.895967387332895271 29.895967387332895271 xy final 0.04762009427837251424 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8178886001006846485 7.8178886001006846485 y final -9.0240664836501807144 9.0240664836501807144 z final -29.895967387332895271 29.895967387332895271 xy final 0.04762009427837251424 xz final -0.22718874986734485799 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8178886001006846485 7.8178886001006846485 y final -9.0240664836501807144 9.0240664836501807144 z final -29.895967387332895271 29.895967387332895271 xy final 0.04762009427837251424 xz final -0.22718874986734485799 yz final 0.52334272012763993764 remap Changing box ... triclinic box = (-7.8178886 -9.0694136 -30.046198) to (7.8178886 9.0694136 30.046198) with tilt (0.047859391 -0.2283304 0.52597258) triclinic box = (-7.8178886 -9.0240665 -30.046198) to (7.8178886 9.0240665 30.046198) with tilt (0.047859391 -0.2283304 0.52597258) triclinic box = (-7.8178886 -9.0240665 -29.895967) to (7.8178886 9.0240665 29.895967) with tilt (0.047859391 -0.2283304 0.52597258) triclinic box = (-7.8178886 -9.0240665 -29.895967) to (7.8178886 9.0240665 29.895967) with tilt (0.047620094 -0.2283304 0.52597258) triclinic box = (-7.8178886 -9.0240665 -29.895967) to (7.8178886 9.0240665 29.895967) with tilt (0.047620094 -0.22718875 0.52597258) triclinic box = (-7.8178886 -9.0240665 -29.895967) to (7.8178886 9.0240665 29.895967) with tilt (0.047620094 -0.22718875 0.52334272) 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) = 0.2897894 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031891374 estimated relative force accuracy = 9.6039925e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.28632207 -7.1009914 -25065.923 -18900.816 33832.587 -3095.8006 -2244.9868 1418.2197 -163.75275 -24738.142 -18653.655 33390.167 -3055.3176 -2215.6297 1399.674 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12830 ave 12830 max 12830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729384 ave 729384 max 729384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729384 Ave neighs/atom = 506.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3333.8769158750251336 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 -7.8198528937188003241 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8198528937188003241 7.8198528937188003241 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8198528937188003241 7.8198528937188003241 y final -9.0263338370380328257 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8198528937188003241 7.8198528937188003241 y final -9.0263338370380328257 9.0263338370380328257 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8198528937188003241 7.8198528937188003241 y final -9.0263338370380328257 9.0263338370380328257 z final -29.903478936927701426 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8198528937188003241 7.8198528937188003241 y final -9.0263338370380328257 9.0263338370380328257 z final -29.903478936927701426 29.903478936927701426 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8198528937188003241 7.8198528937188003241 y final -9.0263338370380328257 9.0263338370380328257 z final -29.903478936927701426 29.903478936927701426 xy final 0.047632059126181146291 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8198528937188003241 7.8198528937188003241 y final -9.0263338370380328257 9.0263338370380328257 z final -29.903478936927701426 29.903478936927701426 xy final 0.047632059126181146291 xz final -0.22724583246781404622 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8198528937188003241 7.8198528937188003241 y final -9.0263338370380328257 9.0263338370380328257 z final -29.903478936927701426 29.903478936927701426 xy final 0.047632059126181146291 xz final -0.22724583246781404622 yz final 0.52347421327340060149 remap Changing box ... triclinic box = (-7.8198529 -9.0240665 -29.895967) to (7.8198529 9.0240665 29.895967) with tilt (0.047620094 -0.22718875 0.52334272) triclinic box = (-7.8198529 -9.0263338 -29.895967) to (7.8198529 9.0263338 29.895967) with tilt (0.047620094 -0.22718875 0.52334272) triclinic box = (-7.8198529 -9.0263338 -29.903479) to (7.8198529 9.0263338 29.903479) with tilt (0.047620094 -0.22718875 0.52334272) triclinic box = (-7.8198529 -9.0263338 -29.903479) to (7.8198529 9.0263338 29.903479) with tilt (0.047632059 -0.22718875 0.52334272) triclinic box = (-7.8198529 -9.0263338 -29.903479) to (7.8198529 9.0263338 29.903479) with tilt (0.047632059 -0.22724583 0.52334272) triclinic box = (-7.8198529 -9.0263338 -29.903479) to (7.8198529 9.0263338 29.903479) with tilt (0.047632059 -0.22724583 0.52347421) 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) = 0.28977617 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031914295 estimated relative force accuracy = 9.6108951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.27204549 -7.1009675 -26900.068 -20776.755 32161.583 -3063.3069 -2208.3461 1351.602 -163.7522 -26548.303 -20505.063 31741.014 -3023.2488 -2179.4682 1333.9274 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12830 ave 12830 max 12830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728952 ave 728952 max 728952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728952 Ave neighs/atom = 506.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8218171873369168878 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8218171873369168878 7.8218171873369168878 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8218171873369168878 7.8218171873369168878 y final -9.028601190425884937 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8218171873369168878 7.8218171873369168878 y final -9.028601190425884937 9.028601190425884937 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8218171873369168878 7.8218171873369168878 y final -9.028601190425884937 9.028601190425884937 z final -29.910990486522511134 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8218171873369168878 7.8218171873369168878 y final -9.028601190425884937 9.028601190425884937 z final -29.910990486522511134 29.910990486522511134 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8218171873369168878 7.8218171873369168878 y final -9.028601190425884937 9.028601190425884937 z final -29.910990486522511134 29.910990486522511134 xy final 0.047644023973989785281 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8218171873369168878 7.8218171873369168878 y final -9.028601190425884937 9.028601190425884937 z final -29.910990486522511134 29.910990486522511134 xy final 0.047644023973989785281 xz final -0.22730291506828323445 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8218171873369168878 7.8218171873369168878 y final -9.028601190425884937 9.028601190425884937 z final -29.910990486522511134 29.910990486522511134 xy final 0.047644023973989785281 xz final -0.22730291506828323445 yz final 0.52360570641916137635 remap Changing box ... triclinic box = (-7.8218172 -9.0263338 -29.903479) to (7.8218172 9.0263338 29.903479) with tilt (0.047632059 -0.22724583 0.52347421) triclinic box = (-7.8218172 -9.0286012 -29.903479) to (7.8218172 9.0286012 29.903479) with tilt (0.047632059 -0.22724583 0.52347421) triclinic box = (-7.8218172 -9.0286012 -29.91099) to (7.8218172 9.0286012 29.91099) with tilt (0.047632059 -0.22724583 0.52347421) triclinic box = (-7.8218172 -9.0286012 -29.91099) to (7.8218172 9.0286012 29.91099) with tilt (0.047644024 -0.22724583 0.52347421) triclinic box = (-7.8218172 -9.0286012 -29.91099) to (7.8218172 9.0286012 29.91099) with tilt (0.047644024 -0.22730292 0.52347421) triclinic box = (-7.8218172 -9.0286012 -29.91099) to (7.8218172 9.0286012 29.91099) with tilt (0.047644024 -0.22730292 0.52360571) 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) = 0.28976295 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031937228 estimated relative force accuracy = 9.6178014e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.25776785 -7.1009321 -28732.289 -22650.219 30492.512 -3030.9369 -2171.9787 1285.2347 -163.75139 -28356.565 -22354.028 30093.769 -2991.3021 -2143.5763 1268.428 Loop time of 6.52e-07 on 1 procs for 0 steps with 1440 atoms 306.7% 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 | | 6.52e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12820 ave 12820 max 12820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728568 ave 728568 max 728568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728568 Ave neighs/atom = 505.95 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8237814809550325634 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8237814809550325634 7.8237814809550325634 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8237814809550325634 7.8237814809550325634 y final -9.0308685438137370483 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8237814809550325634 7.8237814809550325634 y final -9.0308685438137370483 9.0308685438137370483 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8237814809550325634 7.8237814809550325634 y final -9.0308685438137370483 9.0308685438137370483 z final -29.918502036117317289 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8237814809550325634 7.8237814809550325634 y final -9.0308685438137370483 9.0308685438137370483 z final -29.918502036117317289 29.918502036117317289 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8237814809550325634 7.8237814809550325634 y final -9.0308685438137370483 9.0308685438137370483 z final -29.918502036117317289 29.918502036117317289 xy final 0.047655988821798424271 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8237814809550325634 7.8237814809550325634 y final -9.0308685438137370483 9.0308685438137370483 z final -29.918502036117317289 29.918502036117317289 xy final 0.047655988821798424271 xz final -0.22735999766875242267 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8237814809550325634 7.8237814809550325634 y final -9.0308685438137370483 9.0308685438137370483 z final -29.918502036117317289 29.918502036117317289 xy final 0.047655988821798424271 xz final -0.22735999766875242267 yz final 0.52373719956492215122 remap Changing box ... triclinic box = (-7.8237815 -9.0286012 -29.91099) to (7.8237815 9.0286012 29.91099) with tilt (0.047644024 -0.22730292 0.52360571) triclinic box = (-7.8237815 -9.0308685 -29.91099) to (7.8237815 9.0308685 29.91099) with tilt (0.047644024 -0.22730292 0.52360571) triclinic box = (-7.8237815 -9.0308685 -29.918502) to (7.8237815 9.0308685 29.918502) with tilt (0.047644024 -0.22730292 0.52360571) triclinic box = (-7.8237815 -9.0308685 -29.918502) to (7.8237815 9.0308685 29.918502) with tilt (0.047655989 -0.22730292 0.52360571) triclinic box = (-7.8237815 -9.0308685 -29.918502) to (7.8237815 9.0308685 29.918502) with tilt (0.047655989 -0.22736 0.52360571) triclinic box = (-7.8237815 -9.0308685 -29.918502) to (7.8237815 9.0308685 29.918502) with tilt (0.047655989 -0.22736 0.5237372) 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) = 0.28974972 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031960174 estimated relative force accuracy = 9.6247114e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.24348916 -7.1008874 -30562.799 -24522.557 28824.86 -2998.6056 -2135.4117 1218.844 -163.75035 -30163.137 -24201.882 28447.925 -2959.3937 -2107.4875 1202.9055 Loop time of 8.61e-07 on 1 procs for 0 steps with 1440 atoms 232.3% 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 | | 8.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12820 ave 12820 max 12820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728028 ave 728028 max 728028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728028 Ave neighs/atom = 505.575 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.825745774573148239 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.825745774573148239 7.825745774573148239 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.825745774573148239 7.825745774573148239 y final -9.0331358972015891595 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.825745774573148239 7.825745774573148239 y final -9.0331358972015891595 9.0331358972015891595 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.825745774573148239 7.825745774573148239 y final -9.0331358972015891595 9.0331358972015891595 z final -29.926013585712123444 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.825745774573148239 7.825745774573148239 y final -9.0331358972015891595 9.0331358972015891595 z final -29.926013585712123444 29.926013585712123444 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.825745774573148239 7.825745774573148239 y final -9.0331358972015891595 9.0331358972015891595 z final -29.926013585712123444 29.926013585712123444 xy final 0.047667953669607056322 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.825745774573148239 7.825745774573148239 y final -9.0331358972015891595 9.0331358972015891595 z final -29.926013585712123444 29.926013585712123444 xy final 0.047667953669607056322 xz final -0.22741708026922158314 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.825745774573148239 7.825745774573148239 y final -9.0331358972015891595 9.0331358972015891595 z final -29.926013585712123444 29.926013585712123444 xy final 0.047667953669607056322 xz final -0.22741708026922158314 yz final 0.52386869271068281506 remap Changing box ... triclinic box = (-7.8257458 -9.0308685 -29.918502) to (7.8257458 9.0308685 29.918502) with tilt (0.047655989 -0.22736 0.5237372) triclinic box = (-7.8257458 -9.0331359 -29.918502) to (7.8257458 9.0331359 29.918502) with tilt (0.047655989 -0.22736 0.5237372) triclinic box = (-7.8257458 -9.0331359 -29.926014) to (7.8257458 9.0331359 29.926014) with tilt (0.047655989 -0.22736 0.5237372) triclinic box = (-7.8257458 -9.0331359 -29.926014) to (7.8257458 9.0331359 29.926014) with tilt (0.047667954 -0.22736 0.5237372) triclinic box = (-7.8257458 -9.0331359 -29.926014) to (7.8257458 9.0331359 29.926014) with tilt (0.047667954 -0.22741708 0.5237372) triclinic box = (-7.8257458 -9.0331359 -29.926014) to (7.8257458 9.0331359 29.926014) with tilt (0.047667954 -0.22741708 0.52386869) 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) = 0.2897365 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031983132 estimated relative force accuracy = 9.6316253e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.22920951 -7.1008328 -32390.82 -26393.189 27158.834 -2966.6295 -2098.9196 1152.4869 -163.74909 -31967.254 -26048.052 26803.685 -2927.8356 -2071.4726 1137.4161 Loop time of 6.71e-07 on 1 procs for 0 steps with 1440 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12820 ave 12820 max 12820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727152 ave 727152 max 727152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727152 Ave neighs/atom = 504.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8277100681912630264 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8277100681912630264 7.8277100681912630264 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8277100681912630264 7.8277100681912630264 y final -9.0354032505894394944 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8277100681912630264 7.8277100681912630264 y final -9.0354032505894394944 9.0354032505894394944 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8277100681912630264 7.8277100681912630264 y final -9.0354032505894394944 9.0354032505894394944 z final -29.933525135306929599 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8277100681912630264 7.8277100681912630264 y final -9.0354032505894394944 9.0354032505894394944 z final -29.933525135306929599 29.933525135306929599 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8277100681912630264 7.8277100681912630264 y final -9.0354032505894394944 9.0354032505894394944 z final -29.933525135306929599 29.933525135306929599 xy final 0.047679918517415695312 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8277100681912630264 7.8277100681912630264 y final -9.0354032505894394944 9.0354032505894394944 z final -29.933525135306929599 29.933525135306929599 xy final 0.047679918517415695312 xz final -0.22747416286969077137 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8277100681912630264 7.8277100681912630264 y final -9.0354032505894394944 9.0354032505894394944 z final -29.933525135306929599 29.933525135306929599 xy final 0.047679918517415695312 xz final -0.22747416286969077137 yz final 0.5240001858564434789 remap Changing box ... triclinic box = (-7.8277101 -9.0331359 -29.926014) to (7.8277101 9.0331359 29.926014) with tilt (0.047667954 -0.22741708 0.52386869) triclinic box = (-7.8277101 -9.0354033 -29.926014) to (7.8277101 9.0354033 29.926014) with tilt (0.047667954 -0.22741708 0.52386869) triclinic box = (-7.8277101 -9.0354033 -29.933525) to (7.8277101 9.0354033 29.933525) with tilt (0.047667954 -0.22741708 0.52386869) triclinic box = (-7.8277101 -9.0354033 -29.933525) to (7.8277101 9.0354033 29.933525) with tilt (0.047679919 -0.22741708 0.52386869) triclinic box = (-7.8277101 -9.0354033 -29.933525) to (7.8277101 9.0354033 29.933525) with tilt (0.047679919 -0.22747416 0.52386869) triclinic box = (-7.8277101 -9.0354033 -29.933525) to (7.8277101 9.0354033 29.933525) with tilt (0.047679919 -0.22747416 0.52400019) 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) = 0.28972328 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032006103 estimated relative force accuracy = 9.6385429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.214929 -7.1007682 -34217.311 -28261.842 25494.411 -2934.0369 -2062.3976 1086.3961 -163.74761 -33769.86 -27892.27 25161.028 -2895.6693 -2035.4282 1072.1896 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12820 ave 12820 max 12820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726540 ave 726540 max 726540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726540 Ave neighs/atom = 504.54167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8296743618093795902 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8296743618093795902 7.8296743618093795902 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8296743618093795902 7.8296743618093795902 y final -9.0376706039772933821 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8296743618093795902 7.8296743618093795902 y final -9.0376706039772933821 9.0376706039772933821 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8296743618093795902 7.8296743618093795902 y final -9.0376706039772933821 9.0376706039772933821 z final -29.941036684901739306 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8296743618093795902 7.8296743618093795902 y final -9.0376706039772933821 9.0376706039772933821 z final -29.941036684901739306 29.941036684901739306 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8296743618093795902 7.8296743618093795902 y final -9.0376706039772933821 9.0376706039772933821 z final -29.941036684901739306 29.941036684901739306 xy final 0.047691883365224334301 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8296743618093795902 7.8296743618093795902 y final -9.0376706039772933821 9.0376706039772933821 z final -29.941036684901739306 29.941036684901739306 xy final 0.047691883365224334301 xz final -0.22753124547015998735 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8296743618093795902 7.8296743618093795902 y final -9.0376706039772933821 9.0376706039772933821 z final -29.941036684901739306 29.941036684901739306 xy final 0.047691883365224334301 xz final -0.22753124547015998735 yz final 0.52413167900220425377 remap Changing box ... triclinic box = (-7.8296744 -9.0354033 -29.933525) to (7.8296744 9.0354033 29.933525) with tilt (0.047679919 -0.22747416 0.52400019) triclinic box = (-7.8296744 -9.0376706 -29.933525) to (7.8296744 9.0376706 29.933525) with tilt (0.047679919 -0.22747416 0.52400019) triclinic box = (-7.8296744 -9.0376706 -29.941037) to (7.8296744 9.0376706 29.941037) with tilt (0.047679919 -0.22747416 0.52400019) triclinic box = (-7.8296744 -9.0376706 -29.941037) to (7.8296744 9.0376706 29.941037) with tilt (0.047691883 -0.22747416 0.52400019) triclinic box = (-7.8296744 -9.0376706 -29.941037) to (7.8296744 9.0376706 29.941037) with tilt (0.047691883 -0.22753125 0.52400019) triclinic box = (-7.8296744 -9.0376706 -29.941037) to (7.8296744 9.0376706 29.941037) with tilt (0.047691883 -0.22753125 0.52413168) 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) = 0.28971007 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032029087 estimated relative force accuracy = 9.6454643e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.20064665 -7.1006945 -36042.494 -30128.931 23831.552 -2901.859 -2025.9533 1020.1712 -163.74591 -35571.176 -29734.943 23519.913 -2863.9121 -1999.4604 1006.8307 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 atoms 201.6% 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 | | 9.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12820 ave 12820 max 12820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725676 ave 725676 max 725676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725676 Ave neighs/atom = 503.94167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8316386554274952658 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8316386554274952658 7.8316386554274952658 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8316386554274952658 7.8316386554274952658 y final -9.039937957365143717 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8316386554274952658 7.8316386554274952658 y final -9.039937957365143717 9.039937957365143717 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8316386554274952658 7.8316386554274952658 y final -9.039937957365143717 9.039937957365143717 z final -29.948548234496545462 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8316386554274952658 7.8316386554274952658 y final -9.039937957365143717 9.039937957365143717 z final -29.948548234496545462 29.948548234496545462 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8316386554274952658 7.8316386554274952658 y final -9.039937957365143717 9.039937957365143717 z final -29.948548234496545462 29.948548234496545462 xy final 0.047703848213032966352 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8316386554274952658 7.8316386554274952658 y final -9.039937957365143717 9.039937957365143717 z final -29.948548234496545462 29.948548234496545462 xy final 0.047703848213032966352 xz final -0.22758832807062914783 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8316386554274952658 7.8316386554274952658 y final -9.039937957365143717 9.039937957365143717 z final -29.948548234496545462 29.948548234496545462 xy final 0.047703848213032966352 xz final -0.22758832807062914783 yz final 0.52426317214796491761 remap Changing box ... triclinic box = (-7.8316387 -9.0376706 -29.941037) to (7.8316387 9.0376706 29.941037) with tilt (0.047691883 -0.22753125 0.52413168) triclinic box = (-7.8316387 -9.039938 -29.941037) to (7.8316387 9.039938 29.941037) with tilt (0.047691883 -0.22753125 0.52413168) triclinic box = (-7.8316387 -9.039938 -29.948548) to (7.8316387 9.039938 29.948548) with tilt (0.047691883 -0.22753125 0.52413168) triclinic box = (-7.8316387 -9.039938 -29.948548) to (7.8316387 9.039938 29.948548) with tilt (0.047703848 -0.22753125 0.52413168) triclinic box = (-7.8316387 -9.039938 -29.948548) to (7.8316387 9.039938 29.948548) with tilt (0.047703848 -0.22758833 0.52413168) triclinic box = (-7.8316387 -9.039938 -29.948548) to (7.8316387 9.039938 29.948548) with tilt (0.047703848 -0.22758833 0.52426317) 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) = 0.28969685 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032052083 estimated relative force accuracy = 9.6523895e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_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) 10305 0.18636464 -7.1006108 -37865.542 -31994.193 22170.36 -2869.5256 -1989.7004 954.04406 -163.74398 -37370.384 -31575.814 21880.444 -2832.0016 -1963.6816 941.56828 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 atoms 201.6% 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 | | 9.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12820 ave 12820 max 12820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725244 ave 725244 max 725244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725244 Ave neighs/atom = 503.64167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8336029490456109414 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8336029490456109414 7.8336029490456109414 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8336029490456109414 7.8336029490456109414 y final -9.0422053107529958282 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8336029490456109414 7.8336029490456109414 y final -9.0422053107529958282 9.0422053107529958282 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8336029490456109414 7.8336029490456109414 y final -9.0422053107529958282 9.0422053107529958282 z final -29.956059784091351617 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8336029490456109414 7.8336029490456109414 y final -9.0422053107529958282 9.0422053107529958282 z final -29.956059784091351617 29.956059784091351617 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8336029490456109414 7.8336029490456109414 y final -9.0422053107529958282 9.0422053107529958282 z final -29.956059784091351617 29.956059784091351617 xy final 0.047715813060841605342 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8336029490456109414 7.8336029490456109414 y final -9.0422053107529958282 9.0422053107529958282 z final -29.956059784091351617 29.956059784091351617 xy final 0.047715813060841605342 xz final -0.22764541067109833605 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8336029490456109414 7.8336029490456109414 y final -9.0422053107529958282 9.0422053107529958282 z final -29.956059784091351617 29.956059784091351617 xy final 0.047715813060841605342 xz final -0.22764541067109833605 yz final 0.52439466529372569248 remap Changing box ... triclinic box = (-7.8336029 -9.039938 -29.948548) to (7.8336029 9.039938 29.948548) with tilt (0.047703848 -0.22758833 0.52426317) triclinic box = (-7.8336029 -9.0422053 -29.948548) to (7.8336029 9.0422053 29.948548) with tilt (0.047703848 -0.22758833 0.52426317) triclinic box = (-7.8336029 -9.0422053 -29.95606) to (7.8336029 9.0422053 29.95606) with tilt (0.047703848 -0.22758833 0.52426317) triclinic box = (-7.8336029 -9.0422053 -29.95606) to (7.8336029 9.0422053 29.95606) with tilt (0.047715813 -0.22758833 0.52426317) triclinic box = (-7.8336029 -9.0422053 -29.95606) to (7.8336029 9.0422053 29.95606) with tilt (0.047715813 -0.22764541 0.52426317) triclinic box = (-7.8336029 -9.0422053 -29.95606) to (7.8336029 9.0422053 29.95606) with tilt (0.047715813 -0.22764541 0.52439467) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28968364 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032075091 estimated relative force accuracy = 9.6593185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.17207685 -7.1005171 -39687.154 -33857.611 20510.954 -2837.3202 -1953.2424 887.95548 -163.74181 -39168.175 -33414.864 20242.738 -2800.2174 -1927.7003 876.34392 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% 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 | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12810 ave 12810 max 12810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724668 ave 724668 max 724668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724668 Ave neighs/atom = 503.24167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.835567242663726617 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.835567242663726617 7.835567242663726617 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.835567242663726617 7.835567242663726617 y final -9.0444726641408479395 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.835567242663726617 7.835567242663726617 y final -9.0444726641408479395 9.0444726641408479395 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.835567242663726617 7.835567242663726617 y final -9.0444726641408479395 9.0444726641408479395 z final -29.963571333686157772 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.835567242663726617 7.835567242663726617 y final -9.0444726641408479395 9.0444726641408479395 z final -29.963571333686157772 29.963571333686157772 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.835567242663726617 7.835567242663726617 y final -9.0444726641408479395 9.0444726641408479395 z final -29.963571333686157772 29.963571333686157772 xy final 0.047727777908650237393 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.835567242663726617 7.835567242663726617 y final -9.0444726641408479395 9.0444726641408479395 z final -29.963571333686157772 29.963571333686157772 xy final 0.047727777908650237393 xz final -0.22770249327156749652 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.835567242663726617 7.835567242663726617 y final -9.0444726641408479395 9.0444726641408479395 z final -29.963571333686157772 29.963571333686157772 xy final 0.047727777908650237393 xz final -0.22770249327156749652 yz final 0.52452615843948635632 remap Changing box ... triclinic box = (-7.8355672 -9.0422053 -29.95606) to (7.8355672 9.0422053 29.95606) with tilt (0.047715813 -0.22764541 0.52439467) triclinic box = (-7.8355672 -9.0444727 -29.95606) to (7.8355672 9.0444727 29.95606) with tilt (0.047715813 -0.22764541 0.52439467) triclinic box = (-7.8355672 -9.0444727 -29.963571) to (7.8355672 9.0444727 29.963571) with tilt (0.047715813 -0.22764541 0.52439467) triclinic box = (-7.8355672 -9.0444727 -29.963571) to (7.8355672 9.0444727 29.963571) with tilt (0.047727778 -0.22764541 0.52439467) triclinic box = (-7.8355672 -9.0444727 -29.963571) to (7.8355672 9.0444727 29.963571) with tilt (0.047727778 -0.22770249 0.52439467) triclinic box = (-7.8355672 -9.0444727 -29.963571) to (7.8355672 9.0444727 29.963571) with tilt (0.047727778 -0.22770249 0.52452616) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28967043 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032098112 estimated relative force accuracy = 9.6662512e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.15779125 -7.1004139 -41507.086 -35719.352 18853.063 -2805.1541 -1916.8484 821.8947 -163.73944 -40964.309 -35252.259 18606.527 -2768.4718 -1891.7823 811.14701 Loop time of 8.62e-07 on 1 procs for 0 steps with 1440 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 | | 8.62e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12810 ave 12810 max 12810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724068 ave 724068 max 724068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724068 Ave neighs/atom = 502.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8375315362818431808 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8375315362818431808 7.8375315362818431808 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8375315362818431808 7.8375315362818431808 y final -9.0467400175287000508 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8375315362818431808 7.8375315362818431808 y final -9.0467400175287000508 9.0467400175287000508 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8375315362818431808 7.8375315362818431808 y final -9.0467400175287000508 9.0467400175287000508 z final -29.971082883280967479 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8375315362818431808 7.8375315362818431808 y final -9.0467400175287000508 9.0467400175287000508 z final -29.971082883280967479 29.971082883280967479 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8375315362818431808 7.8375315362818431808 y final -9.0467400175287000508 9.0467400175287000508 z final -29.971082883280967479 29.971082883280967479 xy final 0.047739742756458876383 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8375315362818431808 7.8375315362818431808 y final -9.0467400175287000508 9.0467400175287000508 z final -29.971082883280967479 29.971082883280967479 xy final 0.047739742756458876383 xz final -0.22775957587203671251 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8375315362818431808 7.8375315362818431808 y final -9.0467400175287000508 9.0467400175287000508 z final -29.971082883280967479 29.971082883280967479 xy final 0.047739742756458876383 xz final -0.22775957587203671251 yz final 0.52465765158524713119 remap Changing box ... triclinic box = (-7.8375315 -9.0444727 -29.963571) to (7.8375315 9.0444727 29.963571) with tilt (0.047727778 -0.22770249 0.52452616) triclinic box = (-7.8375315 -9.04674 -29.963571) to (7.8375315 9.04674 29.963571) with tilt (0.047727778 -0.22770249 0.52452616) triclinic box = (-7.8375315 -9.04674 -29.971083) to (7.8375315 9.04674 29.971083) with tilt (0.047727778 -0.22770249 0.52452616) triclinic box = (-7.8375315 -9.04674 -29.971083) to (7.8375315 9.04674 29.971083) with tilt (0.047739743 -0.22770249 0.52452616) triclinic box = (-7.8375315 -9.04674 -29.971083) to (7.8375315 9.04674 29.971083) with tilt (0.047739743 -0.22775958 0.52452616) triclinic box = (-7.8375315 -9.04674 -29.971083) to (7.8375315 9.04674 29.971083) with tilt (0.047739743 -0.22775958 0.52465765) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28965722 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032121146 estimated relative force accuracy = 9.6731877e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.143504 -7.100301 -43325.068 -37579.357 17196.691 -2772.9577 -1880.5717 755.98913 -163.73683 -42758.517 -37087.942 16971.814 -2736.6965 -1855.98 746.10326 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 atoms 136.8% 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 | | 7.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12810 ave 12810 max 12810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723312 ave 723312 max 723312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723312 Ave neighs/atom = 502.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8394958298999579682 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8394958298999579682 7.8394958298999579682 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8394958298999579682 7.8394958298999579682 y final -9.049007370916552162 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8394958298999579682 7.8394958298999579682 y final -9.049007370916552162 9.049007370916552162 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8394958298999579682 7.8394958298999579682 y final -9.049007370916552162 9.049007370916552162 z final -29.978594432875773634 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8394958298999579682 7.8394958298999579682 y final -9.049007370916552162 9.049007370916552162 z final -29.978594432875773634 29.978594432875773634 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8394958298999579682 7.8394958298999579682 y final -9.049007370916552162 9.049007370916552162 z final -29.978594432875773634 29.978594432875773634 xy final 0.047751707604267515372 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8394958298999579682 7.8394958298999579682 y final -9.049007370916552162 9.049007370916552162 z final -29.978594432875773634 29.978594432875773634 xy final 0.047751707604267515372 xz final -0.22781665847250587298 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8394958298999579682 7.8394958298999579682 y final -9.049007370916552162 9.049007370916552162 z final -29.978594432875773634 29.978594432875773634 xy final 0.047751707604267515372 xz final -0.22781665847250587298 yz final 0.52478914473100779503 remap Changing box ... triclinic box = (-7.8394958 -9.04674 -29.971083) to (7.8394958 9.04674 29.971083) with tilt (0.047739743 -0.22775958 0.52465765) triclinic box = (-7.8394958 -9.0490074 -29.971083) to (7.8394958 9.0490074 29.971083) with tilt (0.047739743 -0.22775958 0.52465765) triclinic box = (-7.8394958 -9.0490074 -29.978594) to (7.8394958 9.0490074 29.978594) with tilt (0.047739743 -0.22775958 0.52465765) triclinic box = (-7.8394958 -9.0490074 -29.978594) to (7.8394958 9.0490074 29.978594) with tilt (0.047751708 -0.22775958 0.52465765) triclinic box = (-7.8394958 -9.0490074 -29.978594) to (7.8394958 9.0490074 29.978594) with tilt (0.047751708 -0.22781666 0.52465765) triclinic box = (-7.8394958 -9.0490074 -29.978594) to (7.8394958 9.0490074 29.978594) with tilt (0.047751708 -0.22781666 0.52478914) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28964402 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032144192 estimated relative force accuracy = 9.680128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.12921608 -7.1001781 -45141.627 -39437.583 15541.878 -2740.8073 -1844.3023 690.16587 -163.734 -44551.322 -38921.868 15338.641 -2704.9665 -1820.1849 681.14076 Loop time of 1.202e-06 on 1 procs for 0 steps with 1440 atoms 166.4% 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 | | 1.202e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722664 ave 722664 max 722664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722664 Ave neighs/atom = 501.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8414601235180736438 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8414601235180736438 7.8414601235180736438 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8414601235180736438 7.8414601235180736438 y final -9.051274724304402497 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8414601235180736438 7.8414601235180736438 y final -9.051274724304402497 9.051274724304402497 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8414601235180736438 7.8414601235180736438 y final -9.051274724304402497 9.051274724304402497 z final -29.986105982470579789 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8414601235180736438 7.8414601235180736438 y final -9.051274724304402497 9.051274724304402497 z final -29.986105982470579789 29.986105982470579789 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8414601235180736438 7.8414601235180736438 y final -9.051274724304402497 9.051274724304402497 z final -29.986105982470579789 29.986105982470579789 xy final 0.047763672452076147423 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8414601235180736438 7.8414601235180736438 y final -9.051274724304402497 9.051274724304402497 z final -29.986105982470579789 29.986105982470579789 xy final 0.047763672452076147423 xz final -0.22787374107297506121 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8414601235180736438 7.8414601235180736438 y final -9.051274724304402497 9.051274724304402497 z final -29.986105982470579789 29.986105982470579789 xy final 0.047763672452076147423 xz final -0.22787374107297506121 yz final 0.52492063787676845887 remap Changing box ... triclinic box = (-7.8414601 -9.0490074 -29.978594) to (7.8414601 9.0490074 29.978594) with tilt (0.047751708 -0.22781666 0.52478914) triclinic box = (-7.8414601 -9.0512747 -29.978594) to (7.8414601 9.0512747 29.978594) with tilt (0.047751708 -0.22781666 0.52478914) triclinic box = (-7.8414601 -9.0512747 -29.986106) to (7.8414601 9.0512747 29.986106) with tilt (0.047751708 -0.22781666 0.52478914) triclinic box = (-7.8414601 -9.0512747 -29.986106) to (7.8414601 9.0512747 29.986106) with tilt (0.047763672 -0.22781666 0.52478914) triclinic box = (-7.8414601 -9.0512747 -29.986106) to (7.8414601 9.0512747 29.986106) with tilt (0.047763672 -0.22787374 0.52478914) triclinic box = (-7.8414601 -9.0512747 -29.986106) to (7.8414601 9.0512747 29.986106) with tilt (0.047763672 -0.22787374 0.52492064) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28963081 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032167251 estimated relative force accuracy = 9.6870721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.11492732 -7.1000452 -46956.388 -41293.86 13888.826 -2708.6758 -1808.0714 624.49164 -163.73093 -46342.352 -40753.871 13707.205 -2673.2552 -1784.4277 616.32533 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 atoms 183.2% 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 | | 1.092e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722184 ave 722184 max 722184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722184 Ave neighs/atom = 501.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8434244171361893194 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8434244171361893194 7.8434244171361893194 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8434244171361893194 7.8434244171361893194 y final -9.0535420776922546082 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8434244171361893194 7.8434244171361893194 y final -9.0535420776922546082 9.0535420776922546082 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8434244171361893194 7.8434244171361893194 y final -9.0535420776922546082 9.0535420776922546082 z final -29.993617532065389497 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8434244171361893194 7.8434244171361893194 y final -9.0535420776922546082 9.0535420776922546082 z final -29.993617532065389497 29.993617532065389497 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8434244171361893194 7.8434244171361893194 y final -9.0535420776922546082 9.0535420776922546082 z final -29.993617532065389497 29.993617532065389497 xy final 0.047775637299884786413 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8434244171361893194 7.8434244171361893194 y final -9.0535420776922546082 9.0535420776922546082 z final -29.993617532065389497 29.993617532065389497 xy final 0.047775637299884786413 xz final -0.22793082367344422168 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8434244171361893194 7.8434244171361893194 y final -9.0535420776922546082 9.0535420776922546082 z final -29.993617532065389497 29.993617532065389497 xy final 0.047775637299884786413 xz final -0.22793082367344422168 yz final 0.52505213102252923374 remap Changing box ... triclinic box = (-7.8434244 -9.0512747 -29.986106) to (7.8434244 9.0512747 29.986106) with tilt (0.047763672 -0.22787374 0.52492064) triclinic box = (-7.8434244 -9.0535421 -29.986106) to (7.8434244 9.0535421 29.986106) with tilt (0.047763672 -0.22787374 0.52492064) triclinic box = (-7.8434244 -9.0535421 -29.993618) to (7.8434244 9.0535421 29.993618) with tilt (0.047763672 -0.22787374 0.52492064) triclinic box = (-7.8434244 -9.0535421 -29.993618) to (7.8434244 9.0535421 29.993618) with tilt (0.047775637 -0.22787374 0.52492064) triclinic box = (-7.8434244 -9.0535421 -29.993618) to (7.8434244 9.0535421 29.993618) with tilt (0.047775637 -0.22793082 0.52492064) triclinic box = (-7.8434244 -9.0535421 -29.993618) to (7.8434244 9.0535421 29.993618) with tilt (0.047775637 -0.22793082 0.52505213) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28961761 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032190322 estimated relative force accuracy = 9.69402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.10063645 -7.0999026 -48769.371 -43148.431 12237.255 -2676.5965 -1771.9671 558.74136 -163.72765 -48131.627 -42584.19 12077.232 -2641.5953 -1748.7956 551.43485 Loop time of 9.01e-07 on 1 procs for 0 steps with 1440 atoms 222.0% 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 | | 9.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721416 ave 721416 max 721416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721416 Ave neighs/atom = 500.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8453887107543058832 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8453887107543058832 7.8453887107543058832 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8453887107543058832 7.8453887107543058832 y final -9.0558094310801067195 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8453887107543058832 7.8453887107543058832 y final -9.0558094310801067195 9.0558094310801067195 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8453887107543058832 7.8453887107543058832 y final -9.0558094310801067195 9.0558094310801067195 z final -30.001129081660199205 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8453887107543058832 7.8453887107543058832 y final -9.0558094310801067195 9.0558094310801067195 z final -30.001129081660199205 30.001129081660199205 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8453887107543058832 7.8453887107543058832 y final -9.0558094310801067195 9.0558094310801067195 z final -30.001129081660199205 30.001129081660199205 xy final 0.047787602147693425403 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8453887107543058832 7.8453887107543058832 y final -9.0558094310801067195 9.0558094310801067195 z final -30.001129081660199205 30.001129081660199205 xy final 0.047787602147693425403 xz final -0.22798790627391343766 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8453887107543058832 7.8453887107543058832 y final -9.0558094310801067195 9.0558094310801067195 z final -30.001129081660199205 30.001129081660199205 xy final 0.047787602147693425403 xz final -0.22798790627391343766 yz final 0.5251836241682900086 remap Changing box ... triclinic box = (-7.8453887 -9.0535421 -29.993618) to (7.8453887 9.0535421 29.993618) with tilt (0.047775637 -0.22793082 0.52505213) triclinic box = (-7.8453887 -9.0558094 -29.993618) to (7.8453887 9.0558094 29.993618) with tilt (0.047775637 -0.22793082 0.52505213) triclinic box = (-7.8453887 -9.0558094 -30.001129) to (7.8453887 9.0558094 30.001129) with tilt (0.047775637 -0.22793082 0.52505213) triclinic box = (-7.8453887 -9.0558094 -30.001129) to (7.8453887 9.0558094 30.001129) with tilt (0.047787602 -0.22793082 0.52505213) triclinic box = (-7.8453887 -9.0558094 -30.001129) to (7.8453887 9.0558094 30.001129) with tilt (0.047787602 -0.22798791 0.52505213) triclinic box = (-7.8453887 -9.0558094 -30.001129) to (7.8453887 9.0558094 30.001129) with tilt (0.047787602 -0.22798791 0.52518362) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28960441 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032213406 estimated relative force accuracy = 9.7009716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.086343056 -7.0997494 -50580.269 -45001.235 10587.665 -2644.5961 -1735.9294 493.29809 -163.72411 -49918.844 -44412.766 10449.213 -2610.0134 -1713.2291 486.84737 Loop time of 9.11e-07 on 1 procs for 0 steps with 1440 atoms 109.8% 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 | | 9.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721044 ave 721044 max 721044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721044 Ave neighs/atom = 500.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8473530043724215588 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8473530043724215588 7.8473530043724215588 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8473530043724215588 7.8473530043724215588 y final -9.0580767844679588308 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8473530043724215588 7.8473530043724215588 y final -9.0580767844679588308 9.0580767844679588308 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8473530043724215588 7.8473530043724215588 y final -9.0580767844679588308 9.0580767844679588308 z final -30.00864063125500536 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8473530043724215588 7.8473530043724215588 y final -9.0580767844679588308 9.0580767844679588308 z final -30.00864063125500536 30.00864063125500536 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8473530043724215588 7.8473530043724215588 y final -9.0580767844679588308 9.0580767844679588308 z final -30.00864063125500536 30.00864063125500536 xy final 0.047799566995502057454 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8473530043724215588 7.8473530043724215588 y final -9.0580767844679588308 9.0580767844679588308 z final -30.00864063125500536 30.00864063125500536 xy final 0.047799566995502057454 xz final -0.22804498887438259813 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8473530043724215588 7.8473530043724215588 y final -9.0580767844679588308 9.0580767844679588308 z final -30.00864063125500536 30.00864063125500536 xy final 0.047799566995502057454 xz final -0.22804498887438259813 yz final 0.52531511731405067245 remap Changing box ... triclinic box = (-7.847353 -9.0558094 -30.001129) to (7.847353 9.0558094 30.001129) with tilt (0.047787602 -0.22798791 0.52518362) triclinic box = (-7.847353 -9.0580768 -30.001129) to (7.847353 9.0580768 30.001129) with tilt (0.047787602 -0.22798791 0.52518362) triclinic box = (-7.847353 -9.0580768 -30.008641) to (7.847353 9.0580768 30.008641) with tilt (0.047787602 -0.22798791 0.52518362) triclinic box = (-7.847353 -9.0580768 -30.008641) to (7.847353 9.0580768 30.008641) with tilt (0.047799567 -0.22798791 0.52518362) triclinic box = (-7.847353 -9.0580768 -30.008641) to (7.847353 9.0580768 30.008641) with tilt (0.047799567 -0.22804499 0.52518362) triclinic box = (-7.847353 -9.0580768 -30.008641) to (7.847353 9.0580768 30.008641) with tilt (0.047799567 -0.22804499 0.52531512) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28959121 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032236503 estimated relative force accuracy = 9.707927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.072050919 -7.0995866 -52389.728 -46852.196 8939.362 -2612.5419 -1699.761 427.71193 -163.72036 -51704.642 -46239.522 8822.4643 -2578.3784 -1677.5337 422.11885 Loop time of 5.91e-07 on 1 procs for 0 steps with 1440 atoms 338.4% 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 | | 5.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720528 ave 720528 max 720528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720528 Ave neighs/atom = 500.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8493172979905372344 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8493172979905372344 7.8493172979905372344 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8493172979905372344 7.8493172979905372344 y final -9.060344137855810942 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8493172979905372344 7.8493172979905372344 y final -9.060344137855810942 9.060344137855810942 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8493172979905372344 7.8493172979905372344 y final -9.060344137855810942 9.060344137855810942 z final -30.016152180849811515 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8493172979905372344 7.8493172979905372344 y final -9.060344137855810942 9.060344137855810942 z final -30.016152180849811515 30.016152180849811515 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8493172979905372344 7.8493172979905372344 y final -9.060344137855810942 9.060344137855810942 z final -30.016152180849811515 30.016152180849811515 xy final 0.047811531843310696444 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8493172979905372344 7.8493172979905372344 y final -9.060344137855810942 9.060344137855810942 z final -30.016152180849811515 30.016152180849811515 xy final 0.047811531843310696444 xz final -0.22810207147485178636 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8493172979905372344 7.8493172979905372344 y final -9.060344137855810942 9.060344137855810942 z final -30.016152180849811515 30.016152180849811515 xy final 0.047811531843310696444 xz final -0.22810207147485178636 yz final 0.52544661045981133629 remap Changing box ... triclinic box = (-7.8493173 -9.0580768 -30.008641) to (7.8493173 9.0580768 30.008641) with tilt (0.047799567 -0.22804499 0.52531512) triclinic box = (-7.8493173 -9.0603441 -30.008641) to (7.8493173 9.0603441 30.008641) with tilt (0.047799567 -0.22804499 0.52531512) triclinic box = (-7.8493173 -9.0603441 -30.016152) to (7.8493173 9.0603441 30.016152) with tilt (0.047799567 -0.22804499 0.52531512) triclinic box = (-7.8493173 -9.0603441 -30.016152) to (7.8493173 9.0603441 30.016152) with tilt (0.047811532 -0.22804499 0.52531512) triclinic box = (-7.8493173 -9.0603441 -30.016152) to (7.8493173 9.0603441 30.016152) with tilt (0.047811532 -0.22810207 0.52531512) triclinic box = (-7.8493173 -9.0603441 -30.016152) to (7.8493173 9.0603441 30.016152) with tilt (0.047811532 -0.22810207 0.52544661) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28957802 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032259611 estimated relative force accuracy = 9.7148862e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.057757229 -7.0994143 -54197.528 -48701.423 7292.6603 -2580.5313 -1663.6948 362.22674 -163.71639 -53488.801 -48064.567 7197.2962 -2546.7864 -1641.9391 357.48999 Loop time of 1.402e-06 on 1 procs for 0 steps with 1440 atoms 142.7% 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 | | 1.402e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719820 ave 719820 max 719820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719820 Ave neighs/atom = 499.875 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8512815916086520218 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8512815916086520218 7.8512815916086520218 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8512815916086520218 7.8512815916086520218 y final -9.0626114912436612769 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8512815916086520218 7.8512815916086520218 y final -9.0626114912436612769 9.0626114912436612769 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8512815916086520218 7.8512815916086520218 y final -9.0626114912436612769 9.0626114912436612769 z final -30.02366373044461767 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8512815916086520218 7.8512815916086520218 y final -9.0626114912436612769 9.0626114912436612769 z final -30.02366373044461767 30.02366373044461767 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8512815916086520218 7.8512815916086520218 y final -9.0626114912436612769 9.0626114912436612769 z final -30.02366373044461767 30.02366373044461767 xy final 0.047823496691119328494 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8512815916086520218 7.8512815916086520218 y final -9.0626114912436612769 9.0626114912436612769 z final -30.02366373044461767 30.02366373044461767 xy final 0.047823496691119328494 xz final -0.22815915407532094683 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8512815916086520218 7.8512815916086520218 y final -9.0626114912436612769 9.0626114912436612769 z final -30.02366373044461767 30.02366373044461767 xy final 0.047823496691119328494 xz final -0.22815915407532094683 yz final 0.52557810360557211116 remap Changing box ... triclinic box = (-7.8512816 -9.0603441 -30.016152) to (7.8512816 9.0603441 30.016152) with tilt (0.047811532 -0.22810207 0.52544661) triclinic box = (-7.8512816 -9.0626115 -30.016152) to (7.8512816 9.0626115 30.016152) with tilt (0.047811532 -0.22810207 0.52544661) triclinic box = (-7.8512816 -9.0626115 -30.023664) to (7.8512816 9.0626115 30.023664) with tilt (0.047811532 -0.22810207 0.52544661) triclinic box = (-7.8512816 -9.0626115 -30.023664) to (7.8512816 9.0626115 30.023664) with tilt (0.047823497 -0.22810207 0.52544661) triclinic box = (-7.8512816 -9.0626115 -30.023664) to (7.8512816 9.0626115 30.023664) with tilt (0.047823497 -0.22815915 0.52544661) triclinic box = (-7.8512816 -9.0626115 -30.023664) to (7.8512816 9.0626115 30.023664) with tilt (0.047823497 -0.22815915 0.5255781) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28956482 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032282733 estimated relative force accuracy = 9.7218492e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.043461839 -7.0992322 -56003.504 -50548.874 5647.5498 -2548.5234 -1627.7012 296.79172 -163.71218 -55271.161 -49887.86 5573.6983 -2515.197 -1606.4162 292.91065 Loop time of 5.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718836 ave 718836 max 718836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718836 Ave neighs/atom = 499.19167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8532458852267685856 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8532458852267685856 7.8532458852267685856 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8532458852267685856 7.8532458852267685856 y final -9.0648788446315151646 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8532458852267685856 7.8532458852267685856 y final -9.0648788446315151646 9.0648788446315151646 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8532458852267685856 7.8532458852267685856 y final -9.0648788446315151646 9.0648788446315151646 z final -30.031175280039427378 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8532458852267685856 7.8532458852267685856 y final -9.0648788446315151646 9.0648788446315151646 z final -30.031175280039427378 30.031175280039427378 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8532458852267685856 7.8532458852267685856 y final -9.0648788446315151646 9.0648788446315151646 z final -30.031175280039427378 30.031175280039427378 xy final 0.047835461538927967484 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8532458852267685856 7.8532458852267685856 y final -9.0648788446315151646 9.0648788446315151646 z final -30.031175280039427378 30.031175280039427378 xy final 0.047835461538927967484 xz final -0.22821623667579016281 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8532458852267685856 7.8532458852267685856 y final -9.0648788446315151646 9.0648788446315151646 z final -30.031175280039427378 30.031175280039427378 xy final 0.047835461538927967484 xz final -0.22821623667579016281 yz final 0.525709596751332775 remap Changing box ... triclinic box = (-7.8532459 -9.0626115 -30.023664) to (7.8532459 9.0626115 30.023664) with tilt (0.047823497 -0.22815915 0.5255781) triclinic box = (-7.8532459 -9.0648788 -30.023664) to (7.8532459 9.0648788 30.023664) with tilt (0.047823497 -0.22815915 0.5255781) triclinic box = (-7.8532459 -9.0648788 -30.031175) to (7.8532459 9.0648788 30.031175) with tilt (0.047823497 -0.22815915 0.5255781) triclinic box = (-7.8532459 -9.0648788 -30.031175) to (7.8532459 9.0648788 30.031175) with tilt (0.047835462 -0.22815915 0.5255781) triclinic box = (-7.8532459 -9.0648788 -30.031175) to (7.8532459 9.0648788 30.031175) with tilt (0.047835462 -0.22821624 0.5255781) triclinic box = (-7.8532459 -9.0648788 -30.031175) to (7.8532459 9.0648788 30.031175) with tilt (0.047835462 -0.22821624 0.5257096) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28955163 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032305867 estimated relative force accuracy = 9.7288159e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.029166934 -7.0990397 -57807.635 -52394.515 4004.182 -2516.4897 -1591.6698 231.41306 -163.70775 -57051.7 -51709.366 3951.8204 -2483.5823 -1570.856 228.38693 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 atoms 234.7% 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 | | 8.52e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718176 ave 718176 max 718176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718176 Ave neighs/atom = 498.73333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8552101788448842612 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8552101788448842612 7.8552101788448842612 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8552101788448842612 7.8552101788448842612 y final -9.0671461980193654995 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8552101788448842612 7.8552101788448842612 y final -9.0671461980193654995 9.0671461980193654995 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8552101788448842612 7.8552101788448842612 y final -9.0671461980193654995 9.0671461980193654995 z final -30.038686829634233533 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8552101788448842612 7.8552101788448842612 y final -9.0671461980193654995 9.0671461980193654995 z final -30.038686829634233533 30.038686829634233533 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8552101788448842612 7.8552101788448842612 y final -9.0671461980193654995 9.0671461980193654995 z final -30.038686829634233533 30.038686829634233533 xy final 0.047847426386736606474 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8552101788448842612 7.8552101788448842612 y final -9.0671461980193654995 9.0671461980193654995 z final -30.038686829634233533 30.038686829634233533 xy final 0.047847426386736606474 xz final -0.22827331927625932328 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8552101788448842612 7.8552101788448842612 y final -9.0671461980193654995 9.0671461980193654995 z final -30.038686829634233533 30.038686829634233533 xy final 0.047847426386736606474 xz final -0.22827331927625932328 yz final 0.52584108989709354987 remap Changing box ... triclinic box = (-7.8552102 -9.0648788 -30.031175) to (7.8552102 9.0648788 30.031175) with tilt (0.047835462 -0.22821624 0.5257096) triclinic box = (-7.8552102 -9.0671462 -30.031175) to (7.8552102 9.0671462 30.031175) with tilt (0.047835462 -0.22821624 0.5257096) triclinic box = (-7.8552102 -9.0671462 -30.038687) to (7.8552102 9.0671462 30.038687) with tilt (0.047835462 -0.22821624 0.5257096) triclinic box = (-7.8552102 -9.0671462 -30.038687) to (7.8552102 9.0671462 30.038687) with tilt (0.047847426 -0.22821624 0.5257096) triclinic box = (-7.8552102 -9.0671462 -30.038687) to (7.8552102 9.0671462 30.038687) with tilt (0.047847426 -0.22827332 0.5257096) triclinic box = (-7.8552102 -9.0671462 -30.038687) to (7.8552102 9.0671462 30.038687) with tilt (0.047847426 -0.22827332 0.52584109) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28953844 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032329014 estimated relative force accuracy = 9.7357864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.014869831 -7.098837 -59609.637 -54238.437 2362.2543 -2484.5883 -1555.6787 166.07394 -163.70307 -58830.138 -53529.175 2331.3637 -2452.098 -1535.3355 163.90224 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 atoms 262.8% 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 | | 7.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717240 ave 717240 max 717240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717240 Ave neighs/atom = 498.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8571744724629999368 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8571744724629999368 7.8571744724629999368 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8571744724629999368 7.8571744724629999368 y final -9.0694135514072176107 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8571744724629999368 7.8571744724629999368 y final -9.0694135514072176107 9.0694135514072176107 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8571744724629999368 7.8571744724629999368 y final -9.0694135514072176107 9.0694135514072176107 z final -30.046198379229039688 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8571744724629999368 7.8571744724629999368 y final -9.0694135514072176107 9.0694135514072176107 z final -30.046198379229039688 30.046198379229039688 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8571744724629999368 7.8571744724629999368 y final -9.0694135514072176107 9.0694135514072176107 z final -30.046198379229039688 30.046198379229039688 xy final 0.047859391234545238525 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8571744724629999368 7.8571744724629999368 y final -9.0694135514072176107 9.0694135514072176107 z final -30.046198379229039688 30.046198379229039688 xy final 0.047859391234545238525 xz final -0.22833040187672851151 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8571744724629999368 7.8571744724629999368 y final -9.0694135514072176107 9.0694135514072176107 z final -30.046198379229039688 30.046198379229039688 xy final 0.047859391234545238525 xz final -0.22833040187672851151 yz final 0.52597258304285421371 remap Changing box ... triclinic box = (-7.8571745 -9.0671462 -30.038687) to (7.8571745 9.0671462 30.038687) with tilt (0.047847426 -0.22827332 0.52584109) triclinic box = (-7.8571745 -9.0694136 -30.038687) to (7.8571745 9.0694136 30.038687) with tilt (0.047847426 -0.22827332 0.52584109) triclinic box = (-7.8571745 -9.0694136 -30.046198) to (7.8571745 9.0694136 30.046198) with tilt (0.047847426 -0.22827332 0.52584109) triclinic box = (-7.8571745 -9.0694136 -30.046198) to (7.8571745 9.0694136 30.046198) with tilt (0.047859391 -0.22827332 0.52584109) triclinic box = (-7.8571745 -9.0694136 -30.046198) to (7.8571745 9.0694136 30.046198) with tilt (0.047859391 -0.2283304 0.52584109) triclinic box = (-7.8571745 -9.0694136 -30.046198) to (7.8571745 9.0694136 30.046198) with tilt (0.047859391 -0.2283304 0.52597258) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28952526 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032352173 estimated relative force accuracy = 9.7427608e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.0019354678 -7.0986248 -61410.356 -56080.126 721.89031 -2452.5049 -1519.7412 100.75523 -163.69818 -60607.309 -55346.781 712.45034 -2420.4342 -1499.868 99.437681 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 atoms 123.2% 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 | | 8.12e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716376 ave 716376 max 716376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716376 Ave neighs/atom = 497.48333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8591387660811165006 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8591387660811165006 7.8591387660811165006 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8591387660811165006 7.8591387660811165006 y final -9.071680904795069722 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8591387660811165006 7.8591387660811165006 y final -9.071680904795069722 9.071680904795069722 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8591387660811165006 7.8591387660811165006 y final -9.071680904795069722 9.071680904795069722 z final -30.053709928823849395 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8591387660811165006 7.8591387660811165006 y final -9.071680904795069722 9.071680904795069722 z final -30.053709928823849395 30.053709928823849395 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8591387660811165006 7.8591387660811165006 y final -9.071680904795069722 9.071680904795069722 z final -30.053709928823849395 30.053709928823849395 xy final 0.047871356082353877515 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8591387660811165006 7.8591387660811165006 y final -9.071680904795069722 9.071680904795069722 z final -30.053709928823849395 30.053709928823849395 xy final 0.047871356082353877515 xz final -0.22838748447719769974 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8591387660811165006 7.8591387660811165006 y final -9.071680904795069722 9.071680904795069722 z final -30.053709928823849395 30.053709928823849395 xy final 0.047871356082353877515 xz final -0.22838748447719769974 yz final 0.52610407618861498857 remap Changing box ... triclinic box = (-7.8591388 -9.0694136 -30.046198) to (7.8591388 9.0694136 30.046198) with tilt (0.047859391 -0.2283304 0.52597258) triclinic box = (-7.8591388 -9.0716809 -30.046198) to (7.8591388 9.0716809 30.046198) with tilt (0.047859391 -0.2283304 0.52597258) triclinic box = (-7.8591388 -9.0716809 -30.05371) to (7.8591388 9.0716809 30.05371) with tilt (0.047859391 -0.2283304 0.52597258) triclinic box = (-7.8591388 -9.0716809 -30.05371) to (7.8591388 9.0716809 30.05371) with tilt (0.047871356 -0.2283304 0.52597258) triclinic box = (-7.8591388 -9.0716809 -30.05371) to (7.8591388 9.0716809 30.05371) with tilt (0.047871356 -0.22838748 0.52597258) triclinic box = (-7.8591388 -9.0716809 -30.05371) to (7.8591388 9.0716809 30.05371) with tilt (0.047871356 -0.22838748 0.52610408) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28951207 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032375345 estimated relative force accuracy = 9.7497389e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.014869694 -7.0984033 -63209.408 -57920.597 -916.89036 -2420.6883 -1483.855 35.510393 -163.69307 -62382.835 -57163.185 -904.90043 -2389.0336 -1464.451 35.046033 Loop time of 1.122e-06 on 1 procs for 0 steps with 1440 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 | | 1.122e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715356 ave 715356 max 715356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715356 Ave neighs/atom = 496.775 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.861103059699231288 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.861103059699231288 7.861103059699231288 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.861103059699231288 7.861103059699231288 y final -9.0739482581829200569 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.861103059699231288 7.861103059699231288 y final -9.0739482581829200569 9.0739482581829200569 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.861103059699231288 7.861103059699231288 y final -9.0739482581829200569 9.0739482581829200569 z final -30.061221478418651998 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.861103059699231288 7.861103059699231288 y final -9.0739482581829200569 9.0739482581829200569 z final -30.061221478418651998 30.061221478418651998 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.861103059699231288 7.861103059699231288 y final -9.0739482581829200569 9.0739482581829200569 z final -30.061221478418651998 30.061221478418651998 xy final 0.047883320930162509566 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.861103059699231288 7.861103059699231288 y final -9.0739482581829200569 9.0739482581829200569 z final -30.061221478418651998 30.061221478418651998 xy final 0.047883320930162509566 xz final -0.22844456707766686021 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.861103059699231288 7.861103059699231288 y final -9.0739482581829200569 9.0739482581829200569 z final -30.061221478418651998 30.061221478418651998 xy final 0.047883320930162509566 xz final -0.22844456707766686021 yz final 0.52623556933437565242 remap Changing box ... triclinic box = (-7.8611031 -9.0716809 -30.05371) to (7.8611031 9.0716809 30.05371) with tilt (0.047871356 -0.22838748 0.52610408) triclinic box = (-7.8611031 -9.0739483 -30.05371) to (7.8611031 9.0739483 30.05371) with tilt (0.047871356 -0.22838748 0.52610408) triclinic box = (-7.8611031 -9.0739483 -30.061221) to (7.8611031 9.0739483 30.061221) with tilt (0.047871356 -0.22838748 0.52610408) triclinic box = (-7.8611031 -9.0739483 -30.061221) to (7.8611031 9.0739483 30.061221) with tilt (0.047883321 -0.22838748 0.52610408) triclinic box = (-7.8611031 -9.0739483 -30.061221) to (7.8611031 9.0739483 30.061221) with tilt (0.047883321 -0.22844457 0.52610408) triclinic box = (-7.8611031 -9.0739483 -30.061221) to (7.8611031 9.0739483 30.061221) with tilt (0.047883321 -0.22844457 0.52623557) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28949889 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032398529 estimated relative force accuracy = 9.7567207e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.029169918 -7.098171 -65006.595 -59759.122 -2553.8774 -2388.8459 -1448.168 -29.63048 -163.68771 -64156.521 -58977.668 -2520.4811 -2357.6076 -1429.2307 -29.24301 Loop time of 7.62e-07 on 1 procs for 0 steps with 1440 atoms 131.2% 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 | | 7.62e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714924 ave 714924 max 714924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714924 Ave neighs/atom = 496.475 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8630673533173478518 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8630673533173478518 7.8630673533173478518 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8630673533173478518 7.8630673533173478518 y final -9.0762156115707739445 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8630673533173478518 7.8630673533173478518 y final -9.0762156115707739445 9.0762156115707739445 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8630673533173478518 7.8630673533173478518 y final -9.0762156115707739445 9.0762156115707739445 z final -30.068733028013461706 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8630673533173478518 7.8630673533173478518 y final -9.0762156115707739445 9.0762156115707739445 z final -30.068733028013461706 30.068733028013461706 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8630673533173478518 7.8630673533173478518 y final -9.0762156115707739445 9.0762156115707739445 z final -30.068733028013461706 30.068733028013461706 xy final 0.047895285777971148555 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8630673533173478518 7.8630673533173478518 y final -9.0762156115707739445 9.0762156115707739445 z final -30.068733028013461706 30.068733028013461706 xy final 0.047895285777971148555 xz final -0.22850164967813607619 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8630673533173478518 7.8630673533173478518 y final -9.0762156115707739445 9.0762156115707739445 z final -30.068733028013461706 30.068733028013461706 xy final 0.047895285777971148555 xz final -0.22850164967813607619 yz final 0.52636706248013631626 remap Changing box ... triclinic box = (-7.8630674 -9.0739483 -30.061221) to (7.8630674 9.0739483 30.061221) with tilt (0.047883321 -0.22844457 0.52623557) triclinic box = (-7.8630674 -9.0762156 -30.061221) to (7.8630674 9.0762156 30.061221) with tilt (0.047883321 -0.22844457 0.52623557) triclinic box = (-7.8630674 -9.0762156 -30.068733) to (7.8630674 9.0762156 30.068733) with tilt (0.047883321 -0.22844457 0.52623557) triclinic box = (-7.8630674 -9.0762156 -30.068733) to (7.8630674 9.0762156 30.068733) with tilt (0.047895286 -0.22844457 0.52623557) triclinic box = (-7.8630674 -9.0762156 -30.068733) to (7.8630674 9.0762156 30.068733) with tilt (0.047895286 -0.22850165 0.52623557) triclinic box = (-7.8630674 -9.0762156 -30.068733) to (7.8630674 9.0762156 30.068733) with tilt (0.047895286 -0.22850165 0.52636706) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28948571 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032421726 estimated relative force accuracy = 9.7637064e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.043471312 -7.0979283 -66801.837 -61595.568 -4189.2123 -2357.2979 -1412.6549 -94.638272 -163.68212 -65928.287 -60790.099 -4134.4311 -2326.4722 -1394.182 -93.400712 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 atoms 262.8% 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 | | 7.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713880 ave 713880 max 713880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713880 Ave neighs/atom = 495.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865031646935461751 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865031646935461751 7.865031646935461751 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865031646935461751 7.865031646935461751 y final -9.0784829649586242795 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865031646935461751 7.865031646935461751 y final -9.0784829649586242795 9.0784829649586242795 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865031646935461751 7.865031646935461751 y final -9.0784829649586242795 9.0784829649586242795 z final -30.076244577608264308 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865031646935461751 7.865031646935461751 y final -9.0784829649586242795 9.0784829649586242795 z final -30.076244577608264308 30.076244577608264308 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865031646935461751 7.865031646935461751 y final -9.0784829649586242795 9.0784829649586242795 z final -30.076244577608264308 30.076244577608264308 xy final 0.047907250625779780606 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865031646935461751 7.865031646935461751 y final -9.0784829649586242795 9.0784829649586242795 z final -30.076244577608264308 30.076244577608264308 xy final 0.047907250625779780606 xz final -0.22855873227860520891 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865031646935461751 7.865031646935461751 y final -9.0784829649586242795 9.0784829649586242795 z final -30.076244577608264308 30.076244577608264308 xy final 0.047907250625779780606 xz final -0.22855873227860520891 yz final 0.5264985556258969801 remap Changing box ... triclinic box = (-7.8650316 -9.0762156 -30.068733) to (7.8650316 9.0762156 30.068733) with tilt (0.047895286 -0.22850165 0.52636706) triclinic box = (-7.8650316 -9.078483 -30.068733) to (7.8650316 9.078483 30.068733) with tilt (0.047895286 -0.22850165 0.52636706) triclinic box = (-7.8650316 -9.078483 -30.076245) to (7.8650316 9.078483 30.076245) with tilt (0.047895286 -0.22850165 0.52636706) triclinic box = (-7.8650316 -9.078483 -30.076245) to (7.8650316 9.078483 30.076245) with tilt (0.047907251 -0.22850165 0.52636706) triclinic box = (-7.8650316 -9.078483 -30.076245) to (7.8650316 9.078483 30.076245) with tilt (0.047907251 -0.22855873 0.52636706) triclinic box = (-7.8650316 -9.078483 -30.076245) to (7.8650316 9.078483 30.076245) with tilt (0.047907251 -0.22855873 0.52649856) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28947253 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032444935 estimated relative force accuracy = 9.7706958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.057774416 -7.097677 -68595.784 -63430.591 -5823.1771 -2325.6022 -1376.8409 -159.76269 -163.67632 -67698.775 -62601.127 -5747.029 -2295.1909 -1358.8363 -157.67352 Loop time of 4.7e-07 on 1 procs for 0 steps with 1440 atoms 425.5% 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 | | 4.7e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713376 ave 713376 max 713376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713376 Ave neighs/atom = 495.4 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8669959405535783148 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8669959405535783148 7.8669959405535783148 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8669959405535783148 7.8669959405535783148 y final -9.0807503183464763907 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8669959405535783148 7.8669959405535783148 y final -9.0807503183464763907 9.0807503183464763907 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8669959405535783148 7.8669959405535783148 y final -9.0807503183464763907 9.0807503183464763907 z final -30.083756127203074016 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8669959405535783148 7.8669959405535783148 y final -9.0807503183464763907 9.0807503183464763907 z final -30.083756127203074016 30.083756127203074016 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8669959405535783148 7.8669959405535783148 y final -9.0807503183464763907 9.0807503183464763907 z final -30.083756127203074016 30.083756127203074016 xy final 0.047919215473588419596 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8669959405535783148 7.8669959405535783148 y final -9.0807503183464763907 9.0807503183464763907 z final -30.083756127203074016 30.083756127203074016 xy final 0.047919215473588419596 xz final -0.22861581487907442489 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8669959405535783148 7.8669959405535783148 y final -9.0807503183464763907 9.0807503183464763907 z final -30.083756127203074016 30.083756127203074016 xy final 0.047919215473588419596 xz final -0.22861581487907442489 yz final 0.52663004877165775497 remap Changing box ... triclinic box = (-7.8669959 -9.078483 -30.076245) to (7.8669959 9.078483 30.076245) with tilt (0.047907251 -0.22855873 0.52649856) triclinic box = (-7.8669959 -9.0807503 -30.076245) to (7.8669959 9.0807503 30.076245) with tilt (0.047907251 -0.22855873 0.52649856) triclinic box = (-7.8669959 -9.0807503 -30.083756) to (7.8669959 9.0807503 30.083756) with tilt (0.047907251 -0.22855873 0.52649856) triclinic box = (-7.8669959 -9.0807503 -30.083756) to (7.8669959 9.0807503 30.083756) with tilt (0.047919215 -0.22855873 0.52649856) triclinic box = (-7.8669959 -9.0807503 -30.083756) to (7.8669959 9.0807503 30.083756) with tilt (0.047919215 -0.22861581 0.52649856) triclinic box = (-7.8669959 -9.0807503 -30.083756) to (7.8669959 9.0807503 30.083756) with tilt (0.047919215 -0.22861581 0.52663005) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28945935 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032468157 estimated relative force accuracy = 9.7776891e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.072077804 -7.0974149 -70387.738 -65263.469 -7455.575 -2294.1194 -1341.1105 -224.68844 -163.67028 -69467.297 -64410.036 -7358.0804 -2264.1199 -1323.5731 -221.75025 Loop time of 4.5e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712728 ave 712728 max 712728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712728 Ave neighs/atom = 494.95 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8689602341716948786 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8689602341716948786 7.8689602341716948786 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8689602341716948786 7.8689602341716948786 y final -9.083017671734328502 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8689602341716948786 7.8689602341716948786 y final -9.083017671734328502 9.083017671734328502 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8689602341716948786 7.8689602341716948786 y final -9.083017671734328502 9.083017671734328502 z final -30.091267676797883723 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8689602341716948786 7.8689602341716948786 y final -9.083017671734328502 9.083017671734328502 z final -30.091267676797883723 30.091267676797883723 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8689602341716948786 7.8689602341716948786 y final -9.083017671734328502 9.083017671734328502 z final -30.091267676797883723 30.091267676797883723 xy final 0.047931180321397058586 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8689602341716948786 7.8689602341716948786 y final -9.083017671734328502 9.083017671734328502 z final -30.091267676797883723 30.091267676797883723 xy final 0.047931180321397058586 xz final -0.22867289747954361312 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8689602341716948786 7.8689602341716948786 y final -9.083017671734328502 9.083017671734328502 z final -30.091267676797883723 30.091267676797883723 xy final 0.047931180321397058586 xz final -0.22867289747954361312 yz final 0.52676154191741852983 remap Changing box ... triclinic box = (-7.8689602 -9.0807503 -30.083756) to (7.8689602 9.0807503 30.083756) with tilt (0.047919215 -0.22861581 0.52663005) triclinic box = (-7.8689602 -9.0830177 -30.083756) to (7.8689602 9.0830177 30.083756) with tilt (0.047919215 -0.22861581 0.52663005) triclinic box = (-7.8689602 -9.0830177 -30.091268) to (7.8689602 9.0830177 30.091268) with tilt (0.047919215 -0.22861581 0.52663005) triclinic box = (-7.8689602 -9.0830177 -30.091268) to (7.8689602 9.0830177 30.091268) with tilt (0.04793118 -0.22861581 0.52663005) triclinic box = (-7.8689602 -9.0830177 -30.091268) to (7.8689602 9.0830177 30.091268) with tilt (0.04793118 -0.2286729 0.52663005) triclinic box = (-7.8689602 -9.0830177 -30.091268) to (7.8689602 9.0830177 30.091268) with tilt (0.04793118 -0.2286729 0.52676154) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28944618 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032491392 estimated relative force accuracy = 9.7846861e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.086383224 -7.0971432 -72178.053 -67095.026 -9086.1744 -2262.3848 -1305.498 -289.49145 -163.66401 -71234.2 -66217.643 -8967.3569 -2232.8002 -1288.4264 -285.70585 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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 | | 9.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712008 ave 712008 max 712008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712008 Ave neighs/atom = 494.45 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.870924527789809666 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.870924527789809666 7.870924527789809666 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.870924527789809666 7.870924527789809666 y final -9.0852850251221788369 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.870924527789809666 7.870924527789809666 y final -9.0852850251221788369 9.0852850251221788369 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.870924527789809666 7.870924527789809666 y final -9.0852850251221788369 9.0852850251221788369 z final -30.098779226392686326 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.870924527789809666 7.870924527789809666 y final -9.0852850251221788369 9.0852850251221788369 z final -30.098779226392686326 30.098779226392686326 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.870924527789809666 7.870924527789809666 y final -9.0852850251221788369 9.0852850251221788369 z final -30.098779226392686326 30.098779226392686326 xy final 0.047943145169205690637 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.870924527789809666 7.870924527789809666 y final -9.0852850251221788369 9.0852850251221788369 z final -30.098779226392686326 30.098779226392686326 xy final 0.047943145169205690637 xz final -0.22872998008001277359 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.870924527789809666 7.870924527789809666 y final -9.0852850251221788369 9.0852850251221788369 z final -30.098779226392686326 30.098779226392686326 xy final 0.047943145169205690637 xz final -0.22872998008001277359 yz final 0.52689303506317919368 remap Changing box ... triclinic box = (-7.8709245 -9.0830177 -30.091268) to (7.8709245 9.0830177 30.091268) with tilt (0.04793118 -0.2286729 0.52676154) triclinic box = (-7.8709245 -9.085285 -30.091268) to (7.8709245 9.085285 30.091268) with tilt (0.04793118 -0.2286729 0.52676154) triclinic box = (-7.8709245 -9.085285 -30.098779) to (7.8709245 9.085285 30.098779) with tilt (0.04793118 -0.2286729 0.52676154) triclinic box = (-7.8709245 -9.085285 -30.098779) to (7.8709245 9.085285 30.098779) with tilt (0.047943145 -0.2286729 0.52676154) triclinic box = (-7.8709245 -9.085285 -30.098779) to (7.8709245 9.085285 30.098779) with tilt (0.047943145 -0.22872998 0.52676154) triclinic box = (-7.8709245 -9.085285 -30.098779) to (7.8709245 9.085285 30.098779) with tilt (0.047943145 -0.22872998 0.52689304) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.289433 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032514639 estimated relative force accuracy = 9.7916869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.100689 -7.0968607 -73966.642 -68924.754 -10715.145 -2230.712 -1269.9484 -354.31485 -163.6575 -72999.4 -68023.443 -10575.026 -2201.5416 -1253.3416 -349.68157 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 atoms 131.4% 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 | | 7.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711744 ave 711744 max 711744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711744 Ave neighs/atom = 494.26667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8728888214079262298 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8728888214079262298 7.8728888214079262298 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8728888214079262298 7.8728888214079262298 y final -9.0875523785100327245 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8728888214079262298 7.8728888214079262298 y final -9.0875523785100327245 9.0875523785100327245 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8728888214079262298 7.8728888214079262298 y final -9.0875523785100327245 9.0875523785100327245 z final -30.106290775987499586 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8728888214079262298 7.8728888214079262298 y final -9.0875523785100327245 9.0875523785100327245 z final -30.106290775987499586 30.106290775987499586 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8728888214079262298 7.8728888214079262298 y final -9.0875523785100327245 9.0875523785100327245 z final -30.106290775987499586 30.106290775987499586 xy final 0.047955110017014329626 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8728888214079262298 7.8728888214079262298 y final -9.0875523785100327245 9.0875523785100327245 z final -30.106290775987499586 30.106290775987499586 xy final 0.047955110017014329626 xz final -0.22878706268048196182 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8728888214079262298 7.8728888214079262298 y final -9.0875523785100327245 9.0875523785100327245 z final -30.106290775987499586 30.106290775987499586 xy final 0.047955110017014329626 xz final -0.22878706268048196182 yz final 0.52702452820893996854 remap Changing box ... triclinic box = (-7.8728888 -9.085285 -30.098779) to (7.8728888 9.085285 30.098779) with tilt (0.047943145 -0.22872998 0.52689304) triclinic box = (-7.8728888 -9.0875524 -30.098779) to (7.8728888 9.0875524 30.098779) with tilt (0.047943145 -0.22872998 0.52689304) triclinic box = (-7.8728888 -9.0875524 -30.106291) to (7.8728888 9.0875524 30.106291) with tilt (0.047943145 -0.22872998 0.52689304) triclinic box = (-7.8728888 -9.0875524 -30.106291) to (7.8728888 9.0875524 30.106291) with tilt (0.04795511 -0.22872998 0.52689304) triclinic box = (-7.8728888 -9.0875524 -30.106291) to (7.8728888 9.0875524 30.106291) with tilt (0.04795511 -0.22878706 0.52689304) triclinic box = (-7.8728888 -9.0875524 -30.106291) to (7.8728888 9.0875524 30.106291) with tilt (0.04795511 -0.22878706 0.52702453) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28941983 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032537898 estimated relative force accuracy = 9.7986914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.11499592 -7.0965692 -75753.622 -70752.628 -12342.558 -2199.0869 -1234.2976 -418.85474 -163.65077 -74763.012 -69827.415 -12181.157 -2170.33 -1218.157 -413.37749 Loop time of 3.3e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711240 ave 711240 max 711240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711240 Ave neighs/atom = 493.91667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8748531150260427935 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8748531150260427935 7.8748531150260427935 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8748531150260427935 7.8748531150260427935 y final -9.0898197318978848358 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8748531150260427935 7.8748531150260427935 y final -9.0898197318978848358 9.0898197318978848358 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8748531150260427935 7.8748531150260427935 y final -9.0898197318978848358 9.0898197318978848358 z final -30.113802325582309294 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8748531150260427935 7.8748531150260427935 y final -9.0898197318978848358 9.0898197318978848358 z final -30.113802325582309294 30.113802325582309294 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8748531150260427935 7.8748531150260427935 y final -9.0898197318978848358 9.0898197318978848358 z final -30.113802325582309294 30.113802325582309294 xy final 0.047967074864822968616 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8748531150260427935 7.8748531150260427935 y final -9.0898197318978848358 9.0898197318978848358 z final -30.113802325582309294 30.113802325582309294 xy final 0.047967074864822968616 xz final -0.2288441452809511778 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8748531150260427935 7.8748531150260427935 y final -9.0898197318978848358 9.0898197318978848358 z final -30.113802325582309294 30.113802325582309294 xy final 0.047967074864822968616 xz final -0.2288441452809511778 yz final 0.52715602135470063239 remap Changing box ... triclinic box = (-7.8748531 -9.0875524 -30.106291) to (7.8748531 9.0875524 30.106291) with tilt (0.04795511 -0.22878706 0.52702453) triclinic box = (-7.8748531 -9.0898197 -30.106291) to (7.8748531 9.0898197 30.106291) with tilt (0.04795511 -0.22878706 0.52702453) triclinic box = (-7.8748531 -9.0898197 -30.113802) to (7.8748531 9.0898197 30.113802) with tilt (0.04795511 -0.22878706 0.52702453) triclinic box = (-7.8748531 -9.0898197 -30.113802) to (7.8748531 9.0898197 30.113802) with tilt (0.047967075 -0.22878706 0.52702453) triclinic box = (-7.8748531 -9.0898197 -30.113802) to (7.8748531 9.0898197 30.113802) with tilt (0.047967075 -0.22884415 0.52702453) triclinic box = (-7.8748531 -9.0898197 -30.113802) to (7.8748531 9.0898197 30.113802) with tilt (0.047967075 -0.22884415 0.52715602) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28940666 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032561171 estimated relative force accuracy = 9.8056998e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.1293046 -7.0962662 -77538.807 -72578.717 -13968.309 -2167.452 -1198.6215 -483.52788 -163.64379 -76524.853 -71629.624 -13785.649 -2139.1088 -1182.9475 -477.20491 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 atoms 190.1% 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 | | 1.052e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710808 ave 710808 max 710808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710808 Ave neighs/atom = 493.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8768174086441566928 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8768174086441566928 7.8768174086441566928 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8768174086441566928 7.8768174086441566928 y final -9.0920870852857351707 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8768174086441566928 7.8768174086441566928 y final -9.0920870852857351707 9.0920870852857351707 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8768174086441566928 7.8768174086441566928 y final -9.0920870852857351707 9.0920870852857351707 z final -30.121313875177111896 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8768174086441566928 7.8768174086441566928 y final -9.0920870852857351707 9.0920870852857351707 z final -30.121313875177111896 30.121313875177111896 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8768174086441566928 7.8768174086441566928 y final -9.0920870852857351707 9.0920870852857351707 z final -30.121313875177111896 30.121313875177111896 xy final 0.047979039712631600667 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8768174086441566928 7.8768174086441566928 y final -9.0920870852857351707 9.0920870852857351707 z final -30.121313875177111896 30.121313875177111896 xy final 0.047979039712631600667 xz final -0.22890122788142031052 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8768174086441566928 7.8768174086441566928 y final -9.0920870852857351707 9.0920870852857351707 z final -30.121313875177111896 30.121313875177111896 xy final 0.047979039712631600667 xz final -0.22890122788142031052 yz final 0.52728751450046129623 remap Changing box ... triclinic box = (-7.8768174 -9.0898197 -30.113802) to (7.8768174 9.0898197 30.113802) with tilt (0.047967075 -0.22884415 0.52715602) triclinic box = (-7.8768174 -9.0920871 -30.113802) to (7.8768174 9.0920871 30.113802) with tilt (0.047967075 -0.22884415 0.52715602) triclinic box = (-7.8768174 -9.0920871 -30.121314) to (7.8768174 9.0920871 30.121314) with tilt (0.047967075 -0.22884415 0.52715602) triclinic box = (-7.8768174 -9.0920871 -30.121314) to (7.8768174 9.0920871 30.121314) with tilt (0.04797904 -0.22884415 0.52715602) triclinic box = (-7.8768174 -9.0920871 -30.121314) to (7.8768174 9.0920871 30.121314) with tilt (0.04797904 -0.22890123 0.52715602) triclinic box = (-7.8768174 -9.0920871 -30.121314) to (7.8768174 9.0920871 30.121314) with tilt (0.04797904 -0.22890123 0.52728751) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2893935 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032584455 estimated relative force accuracy = 9.812712e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.14361394 -7.0959546 -79322.345 -74402.833 -15592.526 -2135.8312 -1163.0768 -547.98765 -163.6366 -78285.068 -73429.887 -15388.627 -2107.9016 -1147.8676 -540.82176 Loop time of 7.62e-07 on 1 procs for 0 steps with 1440 atoms 131.2% 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 | | 7.62e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710388 ave 710388 max 710388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710388 Ave neighs/atom = 493.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8787817022622732566 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8787817022622732566 7.8787817022622732566 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8787817022622732566 7.8787817022622732566 y final -9.094354438673587282 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8787817022622732566 7.8787817022622732566 y final -9.094354438673587282 9.094354438673587282 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8787817022622732566 7.8787817022622732566 y final -9.094354438673587282 9.094354438673587282 z final -30.128825424771921604 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8787817022622732566 7.8787817022622732566 y final -9.094354438673587282 9.094354438673587282 z final -30.128825424771921604 30.128825424771921604 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8787817022622732566 7.8787817022622732566 y final -9.094354438673587282 9.094354438673587282 z final -30.128825424771921604 30.128825424771921604 xy final 0.047991004560440239657 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8787817022622732566 7.8787817022622732566 y final -9.094354438673587282 9.094354438673587282 z final -30.128825424771921604 30.128825424771921604 xy final 0.047991004560440239657 xz final -0.2289583104818895265 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8787817022622732566 7.8787817022622732566 y final -9.094354438673587282 9.094354438673587282 z final -30.128825424771921604 30.128825424771921604 xy final 0.047991004560440239657 xz final -0.2289583104818895265 yz final 0.5274190076462220711 remap Changing box ... triclinic box = (-7.8787817 -9.0920871 -30.121314) to (7.8787817 9.0920871 30.121314) with tilt (0.04797904 -0.22890123 0.52728751) triclinic box = (-7.8787817 -9.0943544 -30.121314) to (7.8787817 9.0943544 30.121314) with tilt (0.04797904 -0.22890123 0.52728751) triclinic box = (-7.8787817 -9.0943544 -30.128825) to (7.8787817 9.0943544 30.128825) with tilt (0.04797904 -0.22890123 0.52728751) triclinic box = (-7.8787817 -9.0943544 -30.128825) to (7.8787817 9.0943544 30.128825) with tilt (0.047991005 -0.22890123 0.52728751) triclinic box = (-7.8787817 -9.0943544 -30.128825) to (7.8787817 9.0943544 30.128825) with tilt (0.047991005 -0.22895831 0.52728751) triclinic box = (-7.8787817 -9.0943544 -30.128825) to (7.8787817 9.0943544 30.128825) with tilt (0.047991005 -0.22895831 0.52741901) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28938033 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032607753 estimated relative force accuracy = 9.8197279e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.15792727 -7.0956336 -81104.129 -76225.52 -17215.296 -2104.2526 -1127.7004 -612.65622 -163.6292 -80043.552 -75228.739 -16990.176 -2076.7358 -1112.9537 -604.64468 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 atoms 259.4% 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 | | 7.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710196 ave 710196 max 710196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710196 Ave neighs/atom = 493.19167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.880745995880388044 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.880745995880388044 7.880745995880388044 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.880745995880388044 7.880745995880388044 y final -9.0966217920614376169 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.880745995880388044 7.880745995880388044 y final -9.0966217920614376169 9.0966217920614376169 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.880745995880388044 7.880745995880388044 y final -9.0966217920614376169 9.0966217920614376169 z final -30.136336974366724206 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.880745995880388044 7.880745995880388044 y final -9.0966217920614376169 9.0966217920614376169 z final -30.136336974366724206 30.136336974366724206 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.880745995880388044 7.880745995880388044 y final -9.0966217920614376169 9.0966217920614376169 z final -30.136336974366724206 30.136336974366724206 xy final 0.048002969408248871708 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.880745995880388044 7.880745995880388044 y final -9.0966217920614376169 9.0966217920614376169 z final -30.136336974366724206 30.136336974366724206 xy final 0.048002969408248871708 xz final -0.22901539308235865922 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.880745995880388044 7.880745995880388044 y final -9.0966217920614376169 9.0966217920614376169 z final -30.136336974366724206 30.136336974366724206 xy final 0.048002969408248871708 xz final -0.22901539308235865922 yz final 0.52755050079198273494 remap Changing box ... triclinic box = (-7.880746 -9.0943544 -30.128825) to (7.880746 9.0943544 30.128825) with tilt (0.047991005 -0.22895831 0.52741901) triclinic box = (-7.880746 -9.0966218 -30.128825) to (7.880746 9.0966218 30.128825) with tilt (0.047991005 -0.22895831 0.52741901) triclinic box = (-7.880746 -9.0966218 -30.136337) to (7.880746 9.0966218 30.136337) with tilt (0.047991005 -0.22895831 0.52741901) triclinic box = (-7.880746 -9.0966218 -30.136337) to (7.880746 9.0966218 30.136337) with tilt (0.048002969 -0.22895831 0.52741901) triclinic box = (-7.880746 -9.0966218 -30.136337) to (7.880746 9.0966218 30.136337) with tilt (0.048002969 -0.22901539 0.52741901) triclinic box = (-7.880746 -9.0966218 -30.136337) to (7.880746 9.0966218 30.136337) with tilt (0.048002969 -0.22901539 0.5275505) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28936717 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032631063 estimated relative force accuracy = 9.8267476e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.17223899 -7.0953029 -82884.239 -78046.605 -18836.68 -2072.6938 -1092.231 -677.14663 -163.62157 -81800.384 -77026.01 -18590.358 -2045.5898 -1077.9482 -668.29176 Loop time of 8.21e-07 on 1 procs for 0 steps with 1440 atoms 243.6% 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 | | 8.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709692 ave 709692 max 709692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709692 Ave neighs/atom = 492.84167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827102894985046078 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827102894985046078 7.8827102894985046078 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827102894985046078 7.8827102894985046078 y final -9.0988891454492915045 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827102894985046078 7.8827102894985046078 y final -9.0988891454492915045 9.0988891454492915045 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827102894985046078 7.8827102894985046078 y final -9.0988891454492915045 9.0988891454492915045 z final -30.143848523961533914 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827102894985046078 7.8827102894985046078 y final -9.0988891454492915045 9.0988891454492915045 z final -30.143848523961533914 30.143848523961533914 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827102894985046078 7.8827102894985046078 y final -9.0988891454492915045 9.0988891454492915045 z final -30.143848523961533914 30.143848523961533914 xy final 0.048014934256057510698 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827102894985046078 7.8827102894985046078 y final -9.0988891454492915045 9.0988891454492915045 z final -30.143848523961533914 30.143848523961533914 xy final 0.048014934256057510698 xz final -0.2290724756828278752 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827102894985046078 7.8827102894985046078 y final -9.0988891454492915045 9.0988891454492915045 z final -30.143848523961533914 30.143848523961533914 xy final 0.048014934256057510698 xz final -0.2290724756828278752 yz final 0.5276819939377435098 remap Changing box ... triclinic box = (-7.8827103 -9.0966218 -30.136337) to (7.8827103 9.0966218 30.136337) with tilt (0.048002969 -0.22901539 0.5275505) triclinic box = (-7.8827103 -9.0988891 -30.136337) to (7.8827103 9.0988891 30.136337) with tilt (0.048002969 -0.22901539 0.5275505) triclinic box = (-7.8827103 -9.0988891 -30.143849) to (7.8827103 9.0988891 30.143849) with tilt (0.048002969 -0.22901539 0.5275505) triclinic box = (-7.8827103 -9.0988891 -30.143849) to (7.8827103 9.0988891 30.143849) with tilt (0.048014934 -0.22901539 0.5275505) triclinic box = (-7.8827103 -9.0988891 -30.143849) to (7.8827103 9.0988891 30.143849) with tilt (0.048014934 -0.22907248 0.5275505) triclinic box = (-7.8827103 -9.0988891 -30.143849) to (7.8827103 9.0988891 30.143849) with tilt (0.048014934 -0.22907248 0.52768199) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28935401 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032654385 estimated relative force accuracy = 9.8337711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.18655188 -7.0949612 -84662.553 -79865.568 -20456.26 -2041.2502 -1056.8951 -741.42735 -163.61369 -83555.443 -78821.188 -20188.759 -2014.5573 -1043.0744 -731.7319 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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 | | 1.022e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709212 ave 709212 max 709212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709212 Ave neighs/atom = 492.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8846745831166211715 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8846745831166211715 7.8846745831166211715 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8846745831166211715 7.8846745831166211715 y final -9.1011564988371436158 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8846745831166211715 7.8846745831166211715 y final -9.1011564988371436158 9.1011564988371436158 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8846745831166211715 7.8846745831166211715 y final -9.1011564988371436158 9.1011564988371436158 z final -30.151360073556343622 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8846745831166211715 7.8846745831166211715 y final -9.1011564988371436158 9.1011564988371436158 z final -30.151360073556343622 30.151360073556343622 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8846745831166211715 7.8846745831166211715 y final -9.1011564988371436158 9.1011564988371436158 z final -30.151360073556343622 30.151360073556343622 xy final 0.048026899103866149687 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8846745831166211715 7.8846745831166211715 y final -9.1011564988371436158 9.1011564988371436158 z final -30.151360073556343622 30.151360073556343622 xy final 0.048026899103866149687 xz final -0.22912955828329706343 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8846745831166211715 7.8846745831166211715 y final -9.1011564988371436158 9.1011564988371436158 z final -30.151360073556343622 30.151360073556343622 xy final 0.048026899103866149687 xz final -0.22912955828329706343 yz final 0.52781348708350428467 remap Changing box ... triclinic box = (-7.8846746 -9.0988891 -30.143849) to (7.8846746 9.0988891 30.143849) with tilt (0.048014934 -0.22907248 0.52768199) triclinic box = (-7.8846746 -9.1011565 -30.143849) to (7.8846746 9.1011565 30.143849) with tilt (0.048014934 -0.22907248 0.52768199) triclinic box = (-7.8846746 -9.1011565 -30.15136) to (7.8846746 9.1011565 30.15136) with tilt (0.048014934 -0.22907248 0.52768199) triclinic box = (-7.8846746 -9.1011565 -30.15136) to (7.8846746 9.1011565 30.15136) with tilt (0.048026899 -0.22907248 0.52768199) triclinic box = (-7.8846746 -9.1011565 -30.15136) to (7.8846746 9.1011565 30.15136) with tilt (0.048026899 -0.22912956 0.52768199) triclinic box = (-7.8846746 -9.1011565 -30.15136) to (7.8846746 9.1011565 30.15136) with tilt (0.048026899 -0.22912956 0.52781349) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28934085 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003267772 estimated relative force accuracy = 9.8407984e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.20086545 -7.09461 -86438.96 -81682.918 -22074.083 -2009.8656 -1021.6797 -805.64816 -163.60559 -85308.621 -80614.772 -21785.426 -1983.5831 -1008.3195 -795.11292 Loop time of 8.91e-07 on 1 procs for 0 steps with 1440 atoms 224.5% 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 | | 8.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708972 ave 708972 max 708972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708972 Ave neighs/atom = 492.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.886638876734735959 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.886638876734735959 7.886638876734735959 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.886638876734735959 7.886638876734735959 y final -9.1034238522249939507 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.886638876734735959 7.886638876734735959 y final -9.1034238522249939507 9.1034238522249939507 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.886638876734735959 7.886638876734735959 y final -9.1034238522249939507 9.1034238522249939507 z final -30.158871623151146224 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.886638876734735959 7.886638876734735959 y final -9.1034238522249939507 9.1034238522249939507 z final -30.158871623151146224 30.158871623151146224 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.886638876734735959 7.886638876734735959 y final -9.1034238522249939507 9.1034238522249939507 z final -30.158871623151146224 30.158871623151146224 xy final 0.048038863951674781738 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.886638876734735959 7.886638876734735959 y final -9.1034238522249939507 9.1034238522249939507 z final -30.158871623151146224 30.158871623151146224 xy final 0.048038863951674781738 xz final -0.2291866408837662239 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.886638876734735959 7.886638876734735959 y final -9.1034238522249939507 9.1034238522249939507 z final -30.158871623151146224 30.158871623151146224 xy final 0.048038863951674781738 xz final -0.2291866408837662239 yz final 0.52794498022926483749 remap Changing box ... triclinic box = (-7.8866389 -9.1011565 -30.15136) to (7.8866389 9.1011565 30.15136) with tilt (0.048026899 -0.22912956 0.52781349) triclinic box = (-7.8866389 -9.1034239 -30.15136) to (7.8866389 9.1034239 30.15136) with tilt (0.048026899 -0.22912956 0.52781349) triclinic box = (-7.8866389 -9.1034239 -30.158872) to (7.8866389 9.1034239 30.158872) with tilt (0.048026899 -0.22912956 0.52781349) triclinic box = (-7.8866389 -9.1034239 -30.158872) to (7.8866389 9.1034239 30.158872) with tilt (0.048038864 -0.22912956 0.52781349) triclinic box = (-7.8866389 -9.1034239 -30.158872) to (7.8866389 9.1034239 30.158872) with tilt (0.048038864 -0.22918664 0.52781349) triclinic box = (-7.8866389 -9.1034239 -30.158872) to (7.8866389 9.1034239 30.158872) with tilt (0.048038864 -0.22918664 0.52794498) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2893277 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032701068 estimated relative force accuracy = 9.8478295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.21518025 -7.0942495 -88213.918 -83498.7 -23690.619 -1978.4454 -986.35596 -869.88253 -163.59728 -87060.368 -82406.809 -23380.823 -1952.5738 -973.45764 -858.50731 Loop time of 8.62e-07 on 1 procs for 0 steps with 1440 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 | | 8.62e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708492 ave 708492 max 708492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708492 Ave neighs/atom = 492.00833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886031703528516346 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886031703528516346 7.8886031703528516346 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886031703528516346 7.8886031703528516346 y final -9.105691205612846062 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886031703528516346 7.8886031703528516346 y final -9.105691205612846062 9.105691205612846062 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886031703528516346 7.8886031703528516346 y final -9.105691205612846062 9.105691205612846062 z final -30.166383172745955932 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886031703528516346 7.8886031703528516346 y final -9.105691205612846062 9.105691205612846062 z final -30.166383172745955932 30.166383172745955932 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886031703528516346 7.8886031703528516346 y final -9.105691205612846062 9.105691205612846062 z final -30.166383172745955932 30.166383172745955932 xy final 0.048050828799483420728 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886031703528516346 7.8886031703528516346 y final -9.105691205612846062 9.105691205612846062 z final -30.166383172745955932 30.166383172745955932 xy final 0.048050828799483420728 xz final -0.22924372348423543988 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886031703528516346 7.8886031703528516346 y final -9.105691205612846062 9.105691205612846062 z final -30.166383172745955932 30.166383172745955932 xy final 0.048050828799483420728 xz final -0.22924372348423543988 yz final 0.52807647337502561236 remap Changing box ... triclinic box = (-7.8886032 -9.1034239 -30.158872) to (7.8886032 9.1034239 30.158872) with tilt (0.048038864 -0.22918664 0.52794498) triclinic box = (-7.8886032 -9.1056912 -30.158872) to (7.8886032 9.1056912 30.158872) with tilt (0.048038864 -0.22918664 0.52794498) triclinic box = (-7.8886032 -9.1056912 -30.166383) to (7.8886032 9.1056912 30.166383) with tilt (0.048038864 -0.22918664 0.52794498) triclinic box = (-7.8886032 -9.1056912 -30.166383) to (7.8886032 9.1056912 30.166383) with tilt (0.048050829 -0.22918664 0.52794498) triclinic box = (-7.8886032 -9.1056912 -30.166383) to (7.8886032 9.1056912 30.166383) with tilt (0.048050829 -0.22924372 0.52794498) triclinic box = (-7.8886032 -9.1056912 -30.166383) to (7.8886032 9.1056912 30.166383) with tilt (0.048050829 -0.22924372 0.52807647) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28931454 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032724428 estimated relative force accuracy = 9.8548644e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.22949637 -7.0938788 -89987.184 -85312.666 -25305.493 -1947.0393 -951.12638 -934.15342 -163.58873 -88810.445 -84197.055 -24974.58 -1921.5783 -938.68876 -921.93774 Loop time of 8.72e-07 on 1 procs for 0 steps with 1440 atoms 229.4% 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 | | 8.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708084 ave 708084 max 708084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708084 Ave neighs/atom = 491.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8905674639709681983 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8905674639709681983 7.8905674639709681983 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8905674639709681983 7.8905674639709681983 y final -9.1079585590006999496 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8905674639709681983 7.8905674639709681983 y final -9.1079585590006999496 9.1079585590006999496 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8905674639709681983 7.8905674639709681983 y final -9.1079585590006999496 9.1079585590006999496 z final -30.17389472234076564 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8905674639709681983 7.8905674639709681983 y final -9.1079585590006999496 9.1079585590006999496 z final -30.17389472234076564 30.17389472234076564 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8905674639709681983 7.8905674639709681983 y final -9.1079585590006999496 9.1079585590006999496 z final -30.17389472234076564 30.17389472234076564 xy final 0.048062793647292059718 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8905674639709681983 7.8905674639709681983 y final -9.1079585590006999496 9.1079585590006999496 z final -30.17389472234076564 30.17389472234076564 xy final 0.048062793647292059718 xz final -0.22930080608470462811 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8905674639709681983 7.8905674639709681983 y final -9.1079585590006999496 9.1079585590006999496 z final -30.17389472234076564 30.17389472234076564 xy final 0.048062793647292059718 xz final -0.22930080608470462811 yz final 0.52820796652078638722 remap Changing box ... triclinic box = (-7.8905675 -9.1056912 -30.166383) to (7.8905675 9.1056912 30.166383) with tilt (0.048050829 -0.22924372 0.52807647) triclinic box = (-7.8905675 -9.1079586 -30.166383) to (7.8905675 9.1079586 30.166383) with tilt (0.048050829 -0.22924372 0.52807647) triclinic box = (-7.8905675 -9.1079586 -30.173895) to (7.8905675 9.1079586 30.173895) with tilt (0.048050829 -0.22924372 0.52807647) triclinic box = (-7.8905675 -9.1079586 -30.173895) to (7.8905675 9.1079586 30.173895) with tilt (0.048062794 -0.22924372 0.52807647) triclinic box = (-7.8905675 -9.1079586 -30.173895) to (7.8905675 9.1079586 30.173895) with tilt (0.048062794 -0.22930081 0.52807647) triclinic box = (-7.8905675 -9.1079586 -30.173895) to (7.8905675 9.1079586 30.173895) with tilt (0.048062794 -0.22930081 0.52820797) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28930139 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032747801 estimated relative force accuracy = 9.861903e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.24381301 -7.0934981 -91758.719 -87124.951 -26918.934 -1915.6478 -915.8432 -998.35386 -163.57995 -90558.815 -85985.642 -26566.922 -1890.5974 -903.86696 -985.29865 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% 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 | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 707652 ave 707652 max 707652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707652 Ave neighs/atom = 491.425 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8925317575890829858 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8925317575890829858 7.8925317575890829858 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8925317575890829858 7.8925317575890829858 y final -9.1102259123885502845 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8925317575890829858 7.8925317575890829858 y final -9.1102259123885502845 9.1102259123885502845 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8925317575890829858 7.8925317575890829858 y final -9.1102259123885502845 9.1102259123885502845 z final -30.181406271935568242 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8925317575890829858 7.8925317575890829858 y final -9.1102259123885502845 9.1102259123885502845 z final -30.181406271935568242 30.181406271935568242 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8925317575890829858 7.8925317575890829858 y final -9.1102259123885502845 9.1102259123885502845 z final -30.181406271935568242 30.181406271935568242 xy final 0.048074758495100691769 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8925317575890829858 7.8925317575890829858 y final -9.1102259123885502845 9.1102259123885502845 z final -30.181406271935568242 30.181406271935568242 xy final 0.048074758495100691769 xz final -0.22935788868517378858 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8925317575890829858 7.8925317575890829858 y final -9.1102259123885502845 9.1102259123885502845 z final -30.181406271935568242 30.181406271935568242 xy final 0.048074758495100691769 xz final -0.22935788868517378858 yz final 0.52833945966654705106 remap Changing box ... triclinic box = (-7.8925318 -9.1079586 -30.173895) to (7.8925318 9.1079586 30.173895) with tilt (0.048062794 -0.22930081 0.52820797) triclinic box = (-7.8925318 -9.1102259 -30.173895) to (7.8925318 9.1102259 30.173895) with tilt (0.048062794 -0.22930081 0.52820797) triclinic box = (-7.8925318 -9.1102259 -30.181406) to (7.8925318 9.1102259 30.181406) with tilt (0.048062794 -0.22930081 0.52820797) triclinic box = (-7.8925318 -9.1102259 -30.181406) to (7.8925318 9.1102259 30.181406) with tilt (0.048074758 -0.22930081 0.52820797) triclinic box = (-7.8925318 -9.1102259 -30.181406) to (7.8925318 9.1102259 30.181406) with tilt (0.048074758 -0.22935789 0.52820797) triclinic box = (-7.8925318 -9.1102259 -30.181406) to (7.8925318 9.1102259 30.181406) with tilt (0.048074758 -0.22935789 0.52833946) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28928824 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032771186 estimated relative force accuracy = 9.8689454e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.25812682 -7.093107 -93528.61 -88935.373 -28530.58 -1884.2682 -880.49526 -1062.307 -163.57093 -92305.561 -87772.389 -28157.494 -1859.6281 -868.98126 -1048.4155 Loop time of 9.01e-07 on 1 procs for 0 steps with 1440 atoms 222.0% 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 | | 9.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12730 ave 12730 max 12730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 707460 ave 707460 max 707460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707460 Ave neighs/atom = 491.29167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8944960512071995495 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8944960512071995495 7.8944960512071995495 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8944960512071995495 7.8944960512071995495 y final -9.1124932657764023958 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8944960512071995495 7.8944960512071995495 y final -9.1124932657764023958 9.1124932657764023958 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8944960512071995495 7.8944960512071995495 y final -9.1124932657764023958 9.1124932657764023958 z final -30.18891782153037795 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8944960512071995495 7.8944960512071995495 y final -9.1124932657764023958 9.1124932657764023958 z final -30.18891782153037795 30.18891782153037795 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8944960512071995495 7.8944960512071995495 y final -9.1124932657764023958 9.1124932657764023958 z final -30.18891782153037795 30.18891782153037795 xy final 0.048086723342909330758 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8944960512071995495 7.8944960512071995495 y final -9.1124932657764023958 9.1124932657764023958 z final -30.18891782153037795 30.18891782153037795 xy final 0.048086723342909330758 xz final -0.22941497128564297681 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8944960512071995495 7.8944960512071995495 y final -9.1124932657764023958 9.1124932657764023958 z final -30.18891782153037795 30.18891782153037795 xy final 0.048086723342909330758 xz final -0.22941497128564297681 yz final 0.52847095281230782593 remap Changing box ... triclinic box = (-7.8944961 -9.1102259 -30.181406) to (7.8944961 9.1102259 30.181406) with tilt (0.048074758 -0.22935789 0.52833946) triclinic box = (-7.8944961 -9.1124933 -30.181406) to (7.8944961 9.1124933 30.181406) with tilt (0.048074758 -0.22935789 0.52833946) triclinic box = (-7.8944961 -9.1124933 -30.188918) to (7.8944961 9.1124933 30.188918) with tilt (0.048074758 -0.22935789 0.52833946) triclinic box = (-7.8944961 -9.1124933 -30.188918) to (7.8944961 9.1124933 30.188918) with tilt (0.048086723 -0.22935789 0.52833946) triclinic box = (-7.8944961 -9.1124933 -30.188918) to (7.8944961 9.1124933 30.188918) with tilt (0.048086723 -0.22941497 0.52833946) triclinic box = (-7.8944961 -9.1124933 -30.188918) to (7.8944961 9.1124933 30.188918) with tilt (0.048086723 -0.22941497 0.52847095) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28927509 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032794584 estimated relative force accuracy = 9.8759917e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.27244616 -7.092707 -95296.746 -90744.286 -30140.87 -1852.9439 -845.37078 -1126.3911 -163.56171 -94050.576 -89557.647 -29746.726 -1828.7135 -834.31609 -1111.6616 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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 | | 9.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12730 ave 12730 max 12730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 707124 ave 707124 max 707124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707124 Ave neighs/atom = 491.05833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.896460344825314337 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.896460344825314337 7.896460344825314337 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.896460344825314337 7.896460344825314337 y final -9.1147606191642527307 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.896460344825314337 7.896460344825314337 y final -9.1147606191642527307 9.1147606191642527307 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.896460344825314337 7.896460344825314337 y final -9.1147606191642527307 9.1147606191642527307 z final -30.196429371125180552 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.896460344825314337 7.896460344825314337 y final -9.1147606191642527307 9.1147606191642527307 z final -30.196429371125180552 30.196429371125180552 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.896460344825314337 7.896460344825314337 y final -9.1147606191642527307 9.1147606191642527307 z final -30.196429371125180552 30.196429371125180552 xy final 0.048098688190717962809 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.896460344825314337 7.896460344825314337 y final -9.1147606191642527307 9.1147606191642527307 z final -30.196429371125180552 30.196429371125180552 xy final 0.048098688190717962809 xz final -0.22947205388611213728 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.896460344825314337 7.896460344825314337 y final -9.1147606191642527307 9.1147606191642527307 z final -30.196429371125180552 30.196429371125180552 xy final 0.048098688190717962809 xz final -0.22947205388611213728 yz final 0.52860244595806837875 remap Changing box ... triclinic box = (-7.8964603 -9.1124933 -30.188918) to (7.8964603 9.1124933 30.188918) with tilt (0.048086723 -0.22941497 0.52847095) triclinic box = (-7.8964603 -9.1147606 -30.188918) to (7.8964603 9.1147606 30.188918) with tilt (0.048086723 -0.22941497 0.52847095) triclinic box = (-7.8964603 -9.1147606 -30.196429) to (7.8964603 9.1147606 30.196429) with tilt (0.048086723 -0.22941497 0.52847095) triclinic box = (-7.8964603 -9.1147606 -30.196429) to (7.8964603 9.1147606 30.196429) with tilt (0.048098688 -0.22941497 0.52847095) triclinic box = (-7.8964603 -9.1147606 -30.196429) to (7.8964603 9.1147606 30.196429) with tilt (0.048098688 -0.22947205 0.52847095) triclinic box = (-7.8964603 -9.1147606 -30.196429) to (7.8964603 9.1147606 30.196429) with tilt (0.048098688 -0.22947205 0.52860245) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28926195 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032817995 estimated relative force accuracy = 9.8830417e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0.28676643 -7.0922959 -97063.093 -92551.121 -31749.362 -1821.5911 -810.3537 -1190.4805 -163.55223 -95793.825 -91340.854 -31334.184 -1797.7707 -799.75692 -1174.9129 Loop time of 6.32e-07 on 1 procs for 0 steps with 1440 atoms 316.5% 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 | | 6.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12730 ave 12730 max 12730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 706848 ave 706848 max 706848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706848 Ave neighs/atom = 490.86667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 3333.8769158750251336 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 -7.8178886001006846485 $(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 -7.8178886001006846485 7.8178886001006846485 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 -7.8178886001006846485 7.8178886001006846485 y final -9.0240664836501807144 $(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 -7.8178886001006846485 7.8178886001006846485 y final -9.0240664836501807144 9.0240664836501807144 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 -7.8178886001006846485 7.8178886001006846485 y final -9.0240664836501807144 9.0240664836501807144 z final -29.895967387332895271 $(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 -7.8178886001006846485 7.8178886001006846485 y final -9.0240664836501807144 9.0240664836501807144 z final -29.895967387332895271 29.895967387332895271 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 -7.8178886001006846485 7.8178886001006846485 y final -9.0240664836501807144 9.0240664836501807144 z final -29.895967387332895271 29.895967387332895271 xy final 0.04762009427837251424 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.8178886001006846485 7.8178886001006846485 y final -9.0240664836501807144 9.0240664836501807144 z final -29.895967387332895271 29.895967387332895271 xy final 0.04762009427837251424 xz final -0.22718874986734485799 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.8178886001006846485 7.8178886001006846485 y final -9.0240664836501807144 9.0240664836501807144 z final -29.895967387332895271 29.895967387332895271 xy final 0.04762009427837251424 xz final -0.22718874986734485799 yz final 0.52334272012763993764 remap Changing box ... triclinic box = (-7.8178886 -9.1147606 -30.196429) to (7.8178886 9.1147606 30.196429) with tilt (0.048098688 -0.22947205 0.52860245) triclinic box = (-7.8178886 -9.0240665 -30.196429) to (7.8178886 9.0240665 30.196429) with tilt (0.048098688 -0.22947205 0.52860245) triclinic box = (-7.8178886 -9.0240665 -29.895967) to (7.8178886 9.0240665 29.895967) with tilt (0.048098688 -0.22947205 0.52860245) triclinic box = (-7.8178886 -9.0240665 -29.895967) to (7.8178886 9.0240665 29.895967) with tilt (0.047620094 -0.22947205 0.52860245) triclinic box = (-7.8178886 -9.0240665 -29.895967) to (7.8178886 9.0240665 29.895967) with tilt (0.047620094 -0.22718875 0.52860245) triclinic box = (-7.8178886 -9.0240665 -29.895967) to (7.8178886 9.0240665 29.895967) with tilt (0.047620094 -0.22718875 0.52334272) # 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) = 0.2897894 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031891374 estimated relative force accuracy = 9.6039925e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 36.52 | 36.52 | 36.52 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10305 0 -7.1009914 -25065.923 -18900.816 33832.587 -3095.8006 -2244.9868 1418.2197 -163.75275 -24738.142 -18653.655 33390.167 -3055.3176 -2215.6297 1399.674 10399 0 -7.1026233 14.947638 1.2057337 4.5672623 -3.3613377 -1130.4259 598.44608 -163.79039 14.752171 1.1899666 4.5075374 -3.3173823 -1115.6436 590.62036 Loop time of 4.50269 on 1 procs for 94 steps with 1440 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 = -163.752753943877 -163.79038657058 -163.79038657058 Force two-norm initial, final = 11230.772 83.024271 Force max component initial, final = 8215.3093 70.722492 Final line search alpha, max atom move = 1.3808372e-09 9.765625e-08 Iterations, force evaluations = 94 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.857 | 1.857 | 1.857 | 0.0 | 41.24 Bond | 0.76618 | 0.76618 | 0.76618 | 0.0 | 17.02 Kspace | 0.68786 | 0.68786 | 0.68786 | 0.0 | 15.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053004 | 0.0053004 | 0.0053004 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00064256 | 0.00064256 | 0.00064256 | 0.0 | 0.01 Other | | 1.186 | | | 26.33 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12830 ave 12830 max 12830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729384 ave 729384 max 729384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729384 Ave neighs/atom = 506.51667 Ave special neighs/atom = 10.2 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) = 0.28977893 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031929056 estimated relative force accuracy = 9.6153402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10399 0.35771307 -7.1026233 -3.9222234 0.86064664 -0.4931957 -1.7614365 -1122.6835 597.92462 -163.79039 -3.8709335 0.8493922 -0.48674632 -1.7384026 -1108.0025 590.10572 11000 0.0012124814 -7.1036955 -15703.396 -15296.589 330.09052 278.52106 -1245.9706 10.575808 -163.81511 -15498.047 -15096.56 325.77402 274.87891 -1229.6774 10.437511 12000 0.00096541356 -7.1037567 -15803.53 -15311.731 -293.79651 236.36797 -581.54101 41.815349 -163.81652 -15596.872 -15111.504 -289.95461 233.27705 -573.93635 41.268541 13000 0.00075024946 -7.1037731 -15916.679 -15325.426 -785.94634 196.97324 -13.73841 71.940809 -163.8169 -15708.541 -15125.02 -775.66873 194.39748 -13.558756 71.000058 14000 0.00050103735 -7.1037848 -15943.144 -15314.188 -668.14748 198.31103 27.925565 80.09187 -163.81717 -15734.659 -15113.929 -659.41029 195.71777 27.56039 79.04453 14296 0.00050381394 -7.1037896 -15926.03 -15305.927 -556.93222 201.7442 7.4242052 80.876606 -163.81728 -15717.769 -15105.776 -549.64937 199.10604 7.3271208 79.819004 Loop time of 107.581 on 1 procs for 3897 steps with 1440 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 = -163.790386562827 -163.817281889911 -163.81728218348 Force two-norm initial, final = 247.04489 0.23042742 Force max component initial, final = 8.2490595 0.011618226 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 3897 3899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.794 | 60.794 | 60.794 | 0.0 | 56.51 Bond | 24.407 | 24.407 | 24.407 | 0.0 | 22.69 Kspace | 22.083 | 22.083 | 22.083 | 0.0 | 20.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17503 | 0.17503 | 0.17503 | 0.0 | 0.16 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1226 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12900 ave 12900 max 12900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730560 ave 730560 max 730560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730560 Ave neighs/atom = 507.33333 Ave special neighs/atom = 10.2 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 -7.7810945924976202548 variable xhi_orig string $(xhi) variable xhi_orig string 7.7810945924976202548 variable ylo_orig string $(ylo) variable ylo_orig string -8.993330600327581692 variable yhi_orig string $(yhi) variable yhi_orig string 8.993330600327581692 variable zlo_orig string $(zlo) variable zlo_orig string -30.121353421374472248 variable zhi_orig string $(zhi) variable zhi_orig string 30.121353421374472248 variable xy_orig string $(xy) variable xy_orig string 0.023053044580102943079 variable xz_orig string $(xz) variable xz_orig string -0.26003173132766804754 variable yz_orig string $(yz) variable yz_orig string 0.55185704105070987335 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 -7.7421891195351317805 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7421891195351317805 7.7421891195351317805 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7421891195351317805 7.7421891195351317805 y final -8.948363947325944423 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7421891195351317805 7.7421891195351317805 y final -8.948363947325944423 8.948363947325944423 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7421891195351317805 7.7421891195351317805 y final -8.948363947325944423 8.948363947325944423 z final -29.970746654267600206 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7421891195351317805 7.7421891195351317805 y final -8.948363947325944423 8.948363947325944423 z final -29.970746654267600206 29.970746654267600206 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7421891195351317805 7.7421891195351317805 y final -8.948363947325944423 8.948363947325944423 z final -29.970746654267600206 29.970746654267600206 xy final 0.022937779357202429248 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7421891195351317805 7.7421891195351317805 y final -8.948363947325944423 8.948363947325944423 z final -29.970746654267600206 29.970746654267600206 xy final 0.022937779357202429248 xz final -0.25873157267102969703 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7421891195351317805 7.7421891195351317805 y final -8.948363947325944423 8.948363947325944423 z final -29.970746654267600206 29.970746654267600206 xy final 0.022937779357202429248 xz final -0.25873157267102969703 yz final 0.54909775584545628124 remap Changing box ... triclinic box = (-7.7421891 -8.9933306 -30.121353) to (7.7421891 8.9933306 30.121353) with tilt (0.023053045 -0.26003173 0.55185704) triclinic box = (-7.7421891 -8.9483639 -30.121353) to (7.7421891 8.9483639 30.121353) with tilt (0.023053045 -0.26003173 0.55185704) triclinic box = (-7.7421891 -8.9483639 -29.970747) to (7.7421891 8.9483639 29.970747) with tilt (0.023053045 -0.26003173 0.55185704) triclinic box = (-7.7421891 -8.9483639 -29.970747) to (7.7421891 8.9483639 29.970747) with tilt (0.022937779 -0.26003173 0.55185704) triclinic box = (-7.7421891 -8.9483639 -29.970747) to (7.7421891 8.9483639 29.970747) with tilt (0.022937779 -0.25873157 0.55185704) triclinic box = (-7.7421891 -8.9483639 -29.970747) to (7.7421891 8.9483639 29.970747) with tilt (0.022937779 -0.25873157 0.54909776) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004298 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031473954 estimated relative force accuracy = 9.4782879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.28697043 -7.1030025 20979.528 22486.138 32945.038 -476.46628 -727.89098 1431.9781 -163.79913 20705.184 22192.092 32514.225 -470.23565 -718.37254 1413.2525 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13052 ave 13052 max 13052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 738384 ave 738384 max 738384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738384 Ave neighs/atom = 512.76667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25137.16702997882021 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 -7.7441343931832564706 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7441343931832564706 7.7441343931832564706 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7441343931832564706 7.7441343931832564706 y final -8.9506122799760259312 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7441343931832564706 7.7441343931832564706 y final -8.9506122799760259312 8.9506122799760259312 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7441343931832564706 7.7441343931832564706 y final -8.9506122799760259312 8.9506122799760259312 z final -29.978276992622941322 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7441343931832564706 7.7441343931832564706 y final -8.9506122799760259312 8.9506122799760259312 z final -29.978276992622941322 29.978276992622941322 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7441343931832564706 7.7441343931832564706 y final -8.9506122799760259312 8.9506122799760259312 z final -29.978276992622941322 29.978276992622941322 xy final 0.022943542618347453899 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7441343931832564706 7.7441343931832564706 y final -8.9506122799760259312 8.9506122799760259312 z final -29.978276992622941322 29.978276992622941322 xy final 0.022943542618347453899 xz final -0.25879658060386162566 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7441343931832564706 7.7441343931832564706 y final -8.9506122799760259312 8.9506122799760259312 z final -29.978276992622941322 29.978276992622941322 xy final 0.022943542618347453899 xz final -0.25879658060386162566 yz final 0.54923572010571897195 remap Changing box ... triclinic box = (-7.7441344 -8.9483639 -29.970747) to (7.7441344 8.9483639 29.970747) with tilt (0.022937779 -0.25873157 0.54909776) triclinic box = (-7.7441344 -8.9506123 -29.970747) to (7.7441344 8.9506123 29.970747) with tilt (0.022937779 -0.25873157 0.54909776) triclinic box = (-7.7441344 -8.9506123 -29.978277) to (7.7441344 8.9506123 29.978277) with tilt (0.022937779 -0.25873157 0.54909776) triclinic box = (-7.7441344 -8.9506123 -29.978277) to (7.7441344 8.9506123 29.978277) with tilt (0.022943543 -0.25873157 0.54909776) triclinic box = (-7.7441344 -8.9506123 -29.978277) to (7.7441344 8.9506123 29.978277) with tilt (0.022943543 -0.25879658 0.54909776) triclinic box = (-7.7441344 -8.9506123 -29.978277) to (7.7441344 8.9506123 29.978277) with tilt (0.022943543 -0.25879658 0.54923572) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002976 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031496591 estimated relative force accuracy = 9.4851048e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.27264868 -7.1031347 19117.65 20579.623 31254.453 -441.59822 -690.60125 1364.0557 -163.80218 18867.654 20310.509 30845.747 -435.82356 -681.57044 1346.2183 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% 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 | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13052 ave 13052 max 13052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 737916 ave 737916 max 737916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737916 Ave neighs/atom = 512.44167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23341.303375589192001 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 -7.7460796668313811608 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7460796668313811608 7.7460796668313811608 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7460796668313811608 7.7460796668313811608 y final -8.9528606126261074394 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7460796668313811608 7.7460796668313811608 y final -8.9528606126261074394 8.9528606126261074394 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7460796668313811608 7.7460796668313811608 y final -8.9528606126261074394 8.9528606126261074394 z final -29.985807330978289542 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7460796668313811608 7.7460796668313811608 y final -8.9528606126261074394 8.9528606126261074394 z final -29.985807330978289542 29.985807330978289542 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7460796668313811608 7.7460796668313811608 y final -8.9528606126261074394 8.9528606126261074394 z final -29.985807330978289542 29.985807330978289542 xy final 0.022949305879492482019 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7460796668313811608 7.7460796668313811608 y final -8.9528606126261074394 8.9528606126261074394 z final -29.985807330978289542 29.985807330978289542 xy final 0.022949305879492482019 xz final -0.25886158853669355429 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7460796668313811608 7.7460796668313811608 y final -8.9528606126261074394 8.9528606126261074394 z final -29.985807330978289542 29.985807330978289542 xy final 0.022949305879492482019 xz final -0.25886158853669355429 yz final 0.54937368436598166266 remap Changing box ... triclinic box = (-7.7460797 -8.9506123 -29.978277) to (7.7460797 8.9506123 29.978277) with tilt (0.022943543 -0.25879658 0.54923572) triclinic box = (-7.7460797 -8.9528606 -29.978277) to (7.7460797 8.9528606 29.978277) with tilt (0.022943543 -0.25879658 0.54923572) triclinic box = (-7.7460797 -8.9528606 -29.985807) to (7.7460797 8.9528606 29.985807) with tilt (0.022943543 -0.25879658 0.54923572) triclinic box = (-7.7460797 -8.9528606 -29.985807) to (7.7460797 8.9528606 29.985807) with tilt (0.022949306 -0.25879658 0.54923572) triclinic box = (-7.7460797 -8.9528606 -29.985807) to (7.7460797 8.9528606 29.985807) with tilt (0.022949306 -0.25886159 0.54923572) triclinic box = (-7.7460797 -8.9528606 -29.985807) to (7.7460797 8.9528606 29.985807) with tilt (0.022949306 -0.25886159 0.54937368) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001654 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003151924 estimated relative force accuracy = 9.4919254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.25832484 -7.1032578 17257.055 18674.245 29565.48 -407.34933 -653.41485 1296.0059 -163.80502 17031.389 18430.047 29178.86 -402.02253 -644.87032 1279.0584 Loop time of 6.11e-07 on 1 procs for 0 steps with 1440 atoms 327.3% 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 | | 6.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13052 ave 13052 max 13052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 737532 ave 737532 max 737532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737532 Ave neighs/atom = 512.175 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21546.76526599400313 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 -7.748024940479505851 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.748024940479505851 7.748024940479505851 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.748024940479505851 7.748024940479505851 y final -8.9551089452761889476 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.748024940479505851 7.748024940479505851 y final -8.9551089452761889476 8.9551089452761889476 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.748024940479505851 7.748024940479505851 y final -8.9551089452761889476 8.9551089452761889476 z final -29.993337669333630657 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.748024940479505851 7.748024940479505851 y final -8.9551089452761889476 8.9551089452761889476 z final -29.993337669333630657 29.993337669333630657 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.748024940479505851 7.748024940479505851 y final -8.9551089452761889476 8.9551089452761889476 z final -29.993337669333630657 29.993337669333630657 xy final 0.022955069140637506669 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.748024940479505851 7.748024940479505851 y final -8.9551089452761889476 8.9551089452761889476 z final -29.993337669333630657 29.993337669333630657 xy final 0.022955069140637506669 xz final -0.25892659646952548291 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.748024940479505851 7.748024940479505851 y final -8.9551089452761889476 8.9551089452761889476 z final -29.993337669333630657 29.993337669333630657 xy final 0.022955069140637506669 xz final -0.25892659646952548291 yz final 0.54951164862624435337 remap Changing box ... triclinic box = (-7.7480249 -8.9528606 -29.985807) to (7.7480249 8.9528606 29.985807) with tilt (0.022949306 -0.25886159 0.54937368) triclinic box = (-7.7480249 -8.9551089 -29.985807) to (7.7480249 8.9551089 29.985807) with tilt (0.022949306 -0.25886159 0.54937368) triclinic box = (-7.7480249 -8.9551089 -29.993338) to (7.7480249 8.9551089 29.993338) with tilt (0.022949306 -0.25886159 0.54937368) triclinic box = (-7.7480249 -8.9551089 -29.993338) to (7.7480249 8.9551089 29.993338) with tilt (0.022955069 -0.25886159 0.54937368) triclinic box = (-7.7480249 -8.9551089 -29.993338) to (7.7480249 8.9551089 29.993338) with tilt (0.022955069 -0.2589266 0.54937368) triclinic box = (-7.7480249 -8.9551089 -29.993338) to (7.7480249 8.9551089 29.993338) with tilt (0.022955069 -0.2589266 0.54951165) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000332 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031541901 estimated relative force accuracy = 9.4987498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.24400014 -7.1033715 15398.1 16770.604 27878.005 -373.20817 -616.36227 1227.9557 -163.80764 15196.743 16551.299 27513.451 -368.32783 -608.30226 1211.898 Loop time of 8.72e-07 on 1 procs for 0 steps with 1440 atoms 229.4% 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 | | 8.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736932 ave 736932 max 736932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736932 Ave neighs/atom = 511.75833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19753.831200320673815 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 -7.749970214127629653 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.749970214127629653 7.749970214127629653 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.749970214127629653 7.749970214127629653 y final -8.9573572779262704557 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.749970214127629653 7.749970214127629653 y final -8.9573572779262704557 8.9573572779262704557 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.749970214127629653 7.749970214127629653 y final -8.9573572779262704557 8.9573572779262704557 z final -30.000868007688975325 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.749970214127629653 7.749970214127629653 y final -8.9573572779262704557 8.9573572779262704557 z final -30.000868007688975325 30.000868007688975325 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.749970214127629653 7.749970214127629653 y final -8.9573572779262704557 8.9573572779262704557 z final -30.000868007688975325 30.000868007688975325 xy final 0.02296083240178253132 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.749970214127629653 7.749970214127629653 y final -8.9573572779262704557 8.9573572779262704557 z final -30.000868007688975325 30.000868007688975325 xy final 0.02296083240178253132 xz final -0.25899160440235735603 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.749970214127629653 7.749970214127629653 y final -8.9573572779262704557 8.9573572779262704557 z final -30.000868007688975325 30.000868007688975325 xy final 0.02296083240178253132 xz final -0.25899160440235735603 yz final 0.54964961288650704407 remap Changing box ... triclinic box = (-7.7499702 -8.9551089 -29.993338) to (7.7499702 8.9551089 29.993338) with tilt (0.022955069 -0.2589266 0.54951165) triclinic box = (-7.7499702 -8.9573573 -29.993338) to (7.7499702 8.9573573 29.993338) with tilt (0.022955069 -0.2589266 0.54951165) triclinic box = (-7.7499702 -8.9573573 -30.000868) to (7.7499702 8.9573573 30.000868) with tilt (0.022955069 -0.2589266 0.54951165) triclinic box = (-7.7499702 -8.9573573 -30.000868) to (7.7499702 8.9573573 30.000868) with tilt (0.022960832 -0.2589266 0.54951165) triclinic box = (-7.7499702 -8.9573573 -30.000868) to (7.7499702 8.9573573 30.000868) with tilt (0.022960832 -0.2589916 0.54951165) triclinic box = (-7.7499702 -8.9573573 -30.000868) to (7.7499702 8.9573573 30.000868) with tilt (0.022960832 -0.2589916 0.54964961) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999011 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031564575 estimated relative force accuracy = 9.505578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.22967627 -7.103474 13541.299 14869.569 26192.241 -339.24605 -579.31729 1159.9449 -163.81 13364.223 14675.124 25849.732 -334.80982 -571.74171 1144.7766 Loop time of 8.91e-07 on 1 procs for 0 steps with 1440 atoms 224.5% 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 | | 8.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13018 ave 13018 max 13018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736692 ave 736692 max 736692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736692 Ave neighs/atom = 511.59167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17963.026426073833136 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 -7.7519154877757543431 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7519154877757543431 7.7519154877757543431 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7519154877757543431 7.7519154877757543431 y final -8.9596056105763537403 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7519154877757543431 7.7519154877757543431 y final -8.9596056105763537403 8.9596056105763537403 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7519154877757543431 7.7519154877757543431 y final -8.9596056105763537403 8.9596056105763537403 z final -30.00839834604431644 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7519154877757543431 7.7519154877757543431 y final -8.9596056105763537403 8.9596056105763537403 z final -30.00839834604431644 30.00839834604431644 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7519154877757543431 7.7519154877757543431 y final -8.9596056105763537403 8.9596056105763537403 z final -30.00839834604431644 30.00839834604431644 xy final 0.022966595662927555971 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7519154877757543431 7.7519154877757543431 y final -8.9596056105763537403 8.9596056105763537403 z final -30.00839834604431644 30.00839834604431644 xy final 0.022966595662927555971 xz final -0.25905661233518928466 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7519154877757543431 7.7519154877757543431 y final -8.9596056105763537403 8.9596056105763537403 z final -30.00839834604431644 30.00839834604431644 xy final 0.022966595662927555971 xz final -0.25905661233518928466 yz final 0.54978757714676973478 remap Changing box ... triclinic box = (-7.7519155 -8.9573573 -30.000868) to (7.7519155 8.9573573 30.000868) with tilt (0.022960832 -0.2589916 0.54964961) triclinic box = (-7.7519155 -8.9596056 -30.000868) to (7.7519155 8.9596056 30.000868) with tilt (0.022960832 -0.2589916 0.54964961) triclinic box = (-7.7519155 -8.9596056 -30.008398) to (7.7519155 8.9596056 30.008398) with tilt (0.022960832 -0.2589916 0.54964961) triclinic box = (-7.7519155 -8.9596056 -30.008398) to (7.7519155 8.9596056 30.008398) with tilt (0.022966596 -0.2589916 0.54964961) triclinic box = (-7.7519155 -8.9596056 -30.008398) to (7.7519155 8.9596056 30.008398) with tilt (0.022966596 -0.25905661 0.54964961) triclinic box = (-7.7519155 -8.9596056 -30.008398) to (7.7519155 8.9596056 30.008398) with tilt (0.022966596 -0.25905661 0.54978758) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997689 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031587261 estimated relative force accuracy = 9.5124099e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.21534877 -7.1035671 11686.849 12969.811 24508.119 -305.1375 -542.37278 1092.0707 -163.81215 11534.023 12800.208 24187.633 -301.1473 -535.28031 1077.79 Loop time of 6.41e-07 on 1 procs for 0 steps with 1440 atoms 312.0% 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 | | 6.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13018 ave 13018 max 13018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736356 ave 736356 max 736356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736356 Ave neighs/atom = 511.35833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16173.954729211911399 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 -7.7538607614238790333 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7538607614238790333 7.7538607614238790333 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7538607614238790333 7.7538607614238790333 y final -8.9618539432264352484 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7538607614238790333 7.7538607614238790333 y final -8.9618539432264352484 8.9618539432264352484 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7538607614238790333 7.7538607614238790333 y final -8.9618539432264352484 8.9618539432264352484 z final -30.015928684399664661 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7538607614238790333 7.7538607614238790333 y final -8.9618539432264352484 8.9618539432264352484 z final -30.015928684399664661 30.015928684399664661 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7538607614238790333 7.7538607614238790333 y final -8.9618539432264352484 8.9618539432264352484 z final -30.015928684399664661 30.015928684399664661 xy final 0.022972358924072584091 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7538607614238790333 7.7538607614238790333 y final -8.9618539432264352484 8.9618539432264352484 z final -30.015928684399664661 30.015928684399664661 xy final 0.022972358924072584091 xz final -0.25912162026802121328 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7538607614238790333 7.7538607614238790333 y final -8.9618539432264352484 8.9618539432264352484 z final -30.015928684399664661 30.015928684399664661 xy final 0.022972358924072584091 xz final -0.25912162026802121328 yz final 0.54992554140703242549 remap Changing box ... triclinic box = (-7.7538608 -8.9596056 -30.008398) to (7.7538608 8.9596056 30.008398) with tilt (0.022966596 -0.25905661 0.54978758) triclinic box = (-7.7538608 -8.9618539 -30.008398) to (7.7538608 8.9618539 30.008398) with tilt (0.022966596 -0.25905661 0.54978758) triclinic box = (-7.7538608 -8.9618539 -30.015929) to (7.7538608 8.9618539 30.015929) with tilt (0.022966596 -0.25905661 0.54978758) triclinic box = (-7.7538608 -8.9618539 -30.015929) to (7.7538608 8.9618539 30.015929) with tilt (0.022972359 -0.25905661 0.54978758) triclinic box = (-7.7538608 -8.9618539 -30.015929) to (7.7538608 8.9618539 30.015929) with tilt (0.022972359 -0.25912162 0.54978758) triclinic box = (-7.7538608 -8.9618539 -30.015929) to (7.7538608 8.9618539 30.015929) with tilt (0.022972359 -0.25912162 0.54992554) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996368 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003160996 estimated relative force accuracy = 9.5192456e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.20102157 -7.1036499 9834.3058 11072.145 22825.762 -271.30004 -505.35034 1024.1971 -163.81406 9705.7052 10927.358 22527.275 -267.75233 -498.74201 1010.8039 Loop time of 8.82e-07 on 1 procs for 0 steps with 1440 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 | | 8.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735588 ave 735588 max 735588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735588 Ave neighs/atom = 510.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14386.779364224268647 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 -7.7558060350720028353 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7558060350720028353 7.7558060350720028353 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7558060350720028353 7.7558060350720028353 y final -8.9641022758765167566 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7558060350720028353 7.7558060350720028353 y final -8.9641022758765167566 8.9641022758765167566 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7558060350720028353 7.7558060350720028353 y final -8.9641022758765167566 8.9641022758765167566 z final -30.023459022755005776 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7558060350720028353 7.7558060350720028353 y final -8.9641022758765167566 8.9641022758765167566 z final -30.023459022755005776 30.023459022755005776 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7558060350720028353 7.7558060350720028353 y final -8.9641022758765167566 8.9641022758765167566 z final -30.023459022755005776 30.023459022755005776 xy final 0.022978122185217608742 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7558060350720028353 7.7558060350720028353 y final -8.9641022758765167566 8.9641022758765167566 z final -30.023459022755005776 30.023459022755005776 xy final 0.022978122185217608742 xz final -0.25918662820085314191 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7558060350720028353 7.7558060350720028353 y final -8.9641022758765167566 8.9641022758765167566 z final -30.023459022755005776 30.023459022755005776 xy final 0.022978122185217608742 xz final -0.25918662820085314191 yz final 0.5500635056672951162 remap Changing box ... triclinic box = (-7.755806 -8.9618539 -30.015929) to (7.755806 8.9618539 30.015929) with tilt (0.022972359 -0.25912162 0.54992554) triclinic box = (-7.755806 -8.9641023 -30.015929) to (7.755806 8.9641023 30.015929) with tilt (0.022972359 -0.25912162 0.54992554) triclinic box = (-7.755806 -8.9641023 -30.023459) to (7.755806 8.9641023 30.023459) with tilt (0.022972359 -0.25912162 0.54992554) triclinic box = (-7.755806 -8.9641023 -30.023459) to (7.755806 8.9641023 30.023459) with tilt (0.022978122 -0.25912162 0.54992554) triclinic box = (-7.755806 -8.9641023 -30.023459) to (7.755806 8.9641023 30.023459) with tilt (0.022978122 -0.25918663 0.54992554) triclinic box = (-7.755806 -8.9641023 -30.023459) to (7.755806 8.9641023 30.023459) with tilt (0.022978122 -0.25918663 0.55006351) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995047 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031632671 estimated relative force accuracy = 9.5260851e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.18669233 -7.1037237 7982.854 9175.9362 21144.859 -237.25867 -468.5849 956.45919 -163.81576 7878.4643 9055.945 20868.353 -234.15611 -462.45734 943.95183 Loop time of 5.51e-07 on 1 procs for 0 steps with 1440 atoms 363.0% 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 | | 5.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12970 ave 12970 max 12970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735444 ave 735444 max 735444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735444 Ave neighs/atom = 510.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12600.920921223414553 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 -7.7577513087201275255 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7577513087201275255 7.7577513087201275255 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7577513087201275255 7.7577513087201275255 y final -8.9663506085265982648 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7577513087201275255 7.7577513087201275255 y final -8.9663506085265982648 8.9663506085265982648 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7577513087201275255 7.7577513087201275255 y final -8.9663506085265982648 8.9663506085265982648 z final -30.030989361110350444 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7577513087201275255 7.7577513087201275255 y final -8.9663506085265982648 8.9663506085265982648 z final -30.030989361110350444 30.030989361110350444 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7577513087201275255 7.7577513087201275255 y final -8.9663506085265982648 8.9663506085265982648 z final -30.030989361110350444 30.030989361110350444 xy final 0.022983885446362633392 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7577513087201275255 7.7577513087201275255 y final -8.9663506085265982648 8.9663506085265982648 z final -30.030989361110350444 30.030989361110350444 xy final 0.022983885446362633392 xz final -0.25925163613368501503 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7577513087201275255 7.7577513087201275255 y final -8.9663506085265982648 8.9663506085265982648 z final -30.030989361110350444 30.030989361110350444 xy final 0.022983885446362633392 xz final -0.25925163613368501503 yz final 0.55020146992755769588 remap Changing box ... triclinic box = (-7.7577513 -8.9641023 -30.023459) to (7.7577513 8.9641023 30.023459) with tilt (0.022978122 -0.25918663 0.55006351) triclinic box = (-7.7577513 -8.9663506 -30.023459) to (7.7577513 8.9663506 30.023459) with tilt (0.022978122 -0.25918663 0.55006351) triclinic box = (-7.7577513 -8.9663506 -30.030989) to (7.7577513 8.9663506 30.030989) with tilt (0.022978122 -0.25918663 0.55006351) triclinic box = (-7.7577513 -8.9663506 -30.030989) to (7.7577513 8.9663506 30.030989) with tilt (0.022983885 -0.25918663 0.55006351) triclinic box = (-7.7577513 -8.9663506 -30.030989) to (7.7577513 8.9663506 30.030989) with tilt (0.022983885 -0.25925164 0.55006351) triclinic box = (-7.7577513 -8.9663506 -30.030989) to (7.7577513 8.9663506 30.030989) with tilt (0.022983885 -0.25925164 0.55020147) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993726 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031655395 estimated relative force accuracy = 9.5329283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.17236168 -7.1037883 6133.0799 7281.5901 19465.769 -203.23093 -431.66906 888.75879 -163.81725 6052.8793 7186.3707 19211.221 -200.57334 -426.02424 877.13673 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734436 ave 734436 max 734436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734436 Ave neighs/atom = 510.025 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10816.82352126938531 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 -7.7596965823682513275 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7596965823682513275 7.7596965823682513275 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7596965823682513275 7.7596965823682513275 y final -8.968598941176679773 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7596965823682513275 7.7596965823682513275 y final -8.968598941176679773 8.968598941176679773 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7596965823682513275 7.7596965823682513275 y final -8.968598941176679773 8.968598941176679773 z final -30.038519699465691559 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7596965823682513275 7.7596965823682513275 y final -8.968598941176679773 8.968598941176679773 z final -30.038519699465691559 30.038519699465691559 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7596965823682513275 7.7596965823682513275 y final -8.968598941176679773 8.968598941176679773 z final -30.038519699465691559 30.038519699465691559 xy final 0.022989648707507658043 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7596965823682513275 7.7596965823682513275 y final -8.968598941176679773 8.968598941176679773 z final -30.038519699465691559 30.038519699465691559 xy final 0.022989648707507658043 xz final -0.25931664406651694366 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7596965823682513275 7.7596965823682513275 y final -8.968598941176679773 8.968598941176679773 z final -30.038519699465691559 30.038519699465691559 xy final 0.022989648707507658043 xz final -0.25931664406651694366 yz final 0.55033943418782038659 remap Changing box ... triclinic box = (-7.7596966 -8.9663506 -30.030989) to (7.7596966 8.9663506 30.030989) with tilt (0.022983885 -0.25925164 0.55020147) triclinic box = (-7.7596966 -8.9685989 -30.030989) to (7.7596966 8.9685989 30.030989) with tilt (0.022983885 -0.25925164 0.55020147) triclinic box = (-7.7596966 -8.9685989 -30.03852) to (7.7596966 8.9685989 30.03852) with tilt (0.022983885 -0.25925164 0.55020147) triclinic box = (-7.7596966 -8.9685989 -30.03852) to (7.7596966 8.9685989 30.03852) with tilt (0.022989649 -0.25925164 0.55020147) triclinic box = (-7.7596966 -8.9685989 -30.03852) to (7.7596966 8.9685989 30.03852) with tilt (0.022989649 -0.25931664 0.55020147) triclinic box = (-7.7596966 -8.9685989 -30.03852) to (7.7596966 8.9685989 30.03852) with tilt (0.022989649 -0.25931664 0.55033943) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992406 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031678132 estimated relative force accuracy = 9.5397752e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.15802874 -7.1038415 4285.3496 5389.5161 17788.396 -169.382 -394.96728 821.19296 -163.81848 4229.3112 5319.0389 17555.782 -167.16704 -389.8024 810.45444 Loop time of 8.21e-07 on 1 procs for 0 steps with 1440 atoms 243.6% 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 | | 8.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734148 ave 734148 max 734148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734148 Ave neighs/atom = 509.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9034.7105937274118332 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 -7.7616418560163769058 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7616418560163769058 7.7616418560163769058 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7616418560163769058 7.7616418560163769058 y final -8.9708472738267630575 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7616418560163769058 7.7616418560163769058 y final -8.9708472738267630575 8.9708472738267630575 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7616418560163769058 7.7616418560163769058 y final -8.9708472738267630575 8.9708472738267630575 z final -30.046050037821036227 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7616418560163769058 7.7616418560163769058 y final -8.9708472738267630575 8.9708472738267630575 z final -30.046050037821036227 30.046050037821036227 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7616418560163769058 7.7616418560163769058 y final -8.9708472738267630575 8.9708472738267630575 z final -30.046050037821036227 30.046050037821036227 xy final 0.022995411968652686163 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7616418560163769058 7.7616418560163769058 y final -8.9708472738267630575 8.9708472738267630575 z final -30.046050037821036227 30.046050037821036227 xy final 0.022995411968652686163 xz final -0.25938165199934887228 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7616418560163769058 7.7616418560163769058 y final -8.9708472738267630575 8.9708472738267630575 z final -30.046050037821036227 30.046050037821036227 xy final 0.022995411968652686163 xz final -0.25938165199934887228 yz final 0.5504773984480830773 remap Changing box ... triclinic box = (-7.7616419 -8.9685989 -30.03852) to (7.7616419 8.9685989 30.03852) with tilt (0.022989649 -0.25931664 0.55033943) triclinic box = (-7.7616419 -8.9708473 -30.03852) to (7.7616419 8.9708473 30.03852) with tilt (0.022989649 -0.25931664 0.55033943) triclinic box = (-7.7616419 -8.9708473 -30.04605) to (7.7616419 8.9708473 30.04605) with tilt (0.022989649 -0.25931664 0.55033943) triclinic box = (-7.7616419 -8.9708473 -30.04605) to (7.7616419 8.9708473 30.04605) with tilt (0.022995412 -0.25931664 0.55033943) triclinic box = (-7.7616419 -8.9708473 -30.04605) to (7.7616419 8.9708473 30.04605) with tilt (0.022995412 -0.25938165 0.55033943) triclinic box = (-7.7616419 -8.9708473 -30.04605) to (7.7616419 8.9708473 30.04605) with tilt (0.022995412 -0.25938165 0.5504774) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991085 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003170088 estimated relative force accuracy = 9.546626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.14369332 -7.1038857 2439.1766 3499.7842 16112.501 -135.98095 -358.10831 753.74084 -163.8195 2407.2801 3454.0185 15901.802 -134.20276 -353.42542 743.88437 Loop time of 8.42e-07 on 1 procs for 0 steps with 1440 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 | | 8.42e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733524 ave 733524 max 733524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733524 Ave neighs/atom = 509.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7254.3667711077341664 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 -7.7635871296645007078 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7635871296645007078 7.7635871296645007078 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7635871296645007078 7.7635871296645007078 y final -8.9730956064768445657 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7635871296645007078 7.7635871296645007078 y final -8.9730956064768445657 8.9730956064768445657 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7635871296645007078 7.7635871296645007078 y final -8.9730956064768445657 8.9730956064768445657 z final -30.053580376176380895 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7635871296645007078 7.7635871296645007078 y final -8.9730956064768445657 8.9730956064768445657 z final -30.053580376176380895 30.053580376176380895 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7635871296645007078 7.7635871296645007078 y final -8.9730956064768445657 8.9730956064768445657 z final -30.053580376176380895 30.053580376176380895 xy final 0.023001175229797710814 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7635871296645007078 7.7635871296645007078 y final -8.9730956064768445657 8.9730956064768445657 z final -30.053580376176380895 30.053580376176380895 xy final 0.023001175229797710814 xz final -0.25944665993218080091 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7635871296645007078 7.7635871296645007078 y final -8.9730956064768445657 8.9730956064768445657 z final -30.053580376176380895 30.053580376176380895 xy final 0.023001175229797710814 xz final -0.25944665993218080091 yz final 0.55061536270834576801 remap Changing box ... triclinic box = (-7.7635871 -8.9708473 -30.04605) to (7.7635871 8.9708473 30.04605) with tilt (0.022995412 -0.25938165 0.5504774) triclinic box = (-7.7635871 -8.9730956 -30.04605) to (7.7635871 8.9730956 30.04605) with tilt (0.022995412 -0.25938165 0.5504774) triclinic box = (-7.7635871 -8.9730956 -30.05358) to (7.7635871 8.9730956 30.05358) with tilt (0.022995412 -0.25938165 0.5504774) triclinic box = (-7.7635871 -8.9730956 -30.05358) to (7.7635871 8.9730956 30.05358) with tilt (0.023001175 -0.25938165 0.5504774) triclinic box = (-7.7635871 -8.9730956 -30.05358) to (7.7635871 8.9730956 30.05358) with tilt (0.023001175 -0.25944666 0.5504774) triclinic box = (-7.7635871 -8.9730956 -30.05358) to (7.7635871 8.9730956 30.05358) with tilt (0.023001175 -0.25944666 0.55061536) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989765 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031723642 estimated relative force accuracy = 9.5534805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.12935946 -7.1039196 594.77682 1611.0924 14438.587 -101.91439 -321.45399 686.29027 -163.82028 586.99908 1590.0246 14249.777 -100.58168 -317.25042 677.31583 Loop time of 4.21e-07 on 1 procs for 0 steps with 1440 atoms 475.1% 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 | | 4.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12914 ave 12914 max 12914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732420 ave 732420 max 732420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732420 Ave neighs/atom = 508.625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5475.6003722294744875 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 -7.765532403312625398 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.765532403312625398 7.765532403312625398 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.765532403312625398 7.765532403312625398 y final -8.9753439391269260739 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.765532403312625398 7.765532403312625398 y final -8.9753439391269260739 8.9753439391269260739 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.765532403312625398 7.765532403312625398 y final -8.9753439391269260739 8.9753439391269260739 z final -30.06111071453172201 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.765532403312625398 7.765532403312625398 y final -8.9753439391269260739 8.9753439391269260739 z final -30.06111071453172201 30.06111071453172201 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.765532403312625398 7.765532403312625398 y final -8.9753439391269260739 8.9753439391269260739 z final -30.06111071453172201 30.06111071453172201 xy final 0.023006938490942735465 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.765532403312625398 7.765532403312625398 y final -8.9753439391269260739 8.9753439391269260739 z final -30.06111071453172201 30.06111071453172201 xy final 0.023006938490942735465 xz final -0.25951166786501272954 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.765532403312625398 7.765532403312625398 y final -8.9753439391269260739 8.9753439391269260739 z final -30.06111071453172201 30.06111071453172201 xy final 0.023006938490942735465 xz final -0.25951166786501272954 yz final 0.55075332696860845871 remap Changing box ... triclinic box = (-7.7655324 -8.9730956 -30.05358) to (7.7655324 8.9730956 30.05358) with tilt (0.023001175 -0.25944666 0.55061536) triclinic box = (-7.7655324 -8.9753439 -30.05358) to (7.7655324 8.9753439 30.05358) with tilt (0.023001175 -0.25944666 0.55061536) triclinic box = (-7.7655324 -8.9753439 -30.061111) to (7.7655324 8.9753439 30.061111) with tilt (0.023001175 -0.25944666 0.55061536) triclinic box = (-7.7655324 -8.9753439 -30.061111) to (7.7655324 8.9753439 30.061111) with tilt (0.023006938 -0.25944666 0.55061536) triclinic box = (-7.7655324 -8.9753439 -30.061111) to (7.7655324 8.9753439 30.061111) with tilt (0.023006938 -0.25951167 0.55061536) triclinic box = (-7.7655324 -8.9753439 -30.061111) to (7.7655324 8.9753439 30.061111) with tilt (0.023006938 -0.25951167 0.55075333) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988445 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031746415 estimated relative force accuracy = 9.5603387e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.11502314 -7.103944 -1247.9219 -275.85931 12765.921 -68.061843 -284.82143 618.8321 -163.82084 -1231.6031 -272.25198 12598.984 -67.171816 -281.0969 610.73979 Loop time of 1.042e-06 on 1 procs for 0 steps with 1440 atoms 191.9% 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 | | 1.042e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731676 ave 731676 max 731676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731676 Ave neighs/atom = 508.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3698.3763114265630065 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 -7.7674776769607492 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7674776769607492 7.7674776769607492 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7674776769607492 7.7674776769607492 y final -8.977592271777007582 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7674776769607492 7.7674776769607492 y final -8.977592271777007582 8.977592271777007582 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7674776769607492 7.7674776769607492 y final -8.977592271777007582 8.977592271777007582 z final -30.068641052887066678 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7674776769607492 7.7674776769607492 y final -8.977592271777007582 8.977592271777007582 z final -30.068641052887066678 30.068641052887066678 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7674776769607492 7.7674776769607492 y final -8.977592271777007582 8.977592271777007582 z final -30.068641052887066678 30.068641052887066678 xy final 0.023012701752087763585 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7674776769607492 7.7674776769607492 y final -8.977592271777007582 8.977592271777007582 z final -30.068641052887066678 30.068641052887066678 xy final 0.023012701752087763585 xz final -0.25957667579784460266 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7674776769607492 7.7674776769607492 y final -8.977592271777007582 8.977592271777007582 z final -30.068641052887066678 30.068641052887066678 xy final 0.023012701752087763585 xz final -0.25957667579784460266 yz final 0.55089129122887114942 remap Changing box ... triclinic box = (-7.7674777 -8.9753439 -30.061111) to (7.7674777 8.9753439 30.061111) with tilt (0.023006938 -0.25951167 0.55075333) triclinic box = (-7.7674777 -8.9775923 -30.061111) to (7.7674777 8.9775923 30.061111) with tilt (0.023006938 -0.25951167 0.55075333) triclinic box = (-7.7674777 -8.9775923 -30.068641) to (7.7674777 8.9775923 30.068641) with tilt (0.023006938 -0.25951167 0.55075333) triclinic box = (-7.7674777 -8.9775923 -30.068641) to (7.7674777 8.9775923 30.068641) with tilt (0.023012702 -0.25951167 0.55075333) triclinic box = (-7.7674777 -8.9775923 -30.068641) to (7.7674777 8.9775923 30.068641) with tilt (0.023012702 -0.25957668 0.55075333) triclinic box = (-7.7674777 -8.9775923 -30.068641) to (7.7674777 8.9775923 30.068641) with tilt (0.023012702 -0.25957668 0.55089129) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987125 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031769202 estimated relative force accuracy = 9.5672007e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.10068567 -7.1039593 -3088.9959 -2161.0872 11094.916 -34.300093 -248.10058 551.31268 -163.8212 -3048.6019 -2132.8272 10949.831 -33.85156 -244.85623 544.10331 Loop time of 1.062e-06 on 1 procs for 0 steps with 1440 atoms 188.3% 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 | | 1.062e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731100 ave 731100 max 731100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731100 Ave neighs/atom = 507.70833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1922.8006251195108689 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 -7.7694229506088738901 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7694229506088738901 7.7694229506088738901 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7694229506088738901 7.7694229506088738901 y final -8.9798406044270908666 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7694229506088738901 7.7694229506088738901 y final -8.9798406044270908666 8.9798406044270908666 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7694229506088738901 7.7694229506088738901 y final -8.9798406044270908666 8.9798406044270908666 z final -30.076171391242411346 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7694229506088738901 7.7694229506088738901 y final -8.9798406044270908666 8.9798406044270908666 z final -30.076171391242411346 30.076171391242411346 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7694229506088738901 7.7694229506088738901 y final -8.9798406044270908666 8.9798406044270908666 z final -30.076171391242411346 30.076171391242411346 xy final 0.023018465013232788235 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7694229506088738901 7.7694229506088738901 y final -8.9798406044270908666 8.9798406044270908666 z final -30.076171391242411346 30.076171391242411346 xy final 0.023018465013232788235 xz final -0.25964168373067658679 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7694229506088738901 7.7694229506088738901 y final -8.9798406044270908666 8.9798406044270908666 z final -30.076171391242411346 30.076171391242411346 xy final 0.023018465013232788235 xz final -0.25964168373067658679 yz final 0.55102925548913384013 remap Changing box ... triclinic box = (-7.769423 -8.9775923 -30.068641) to (7.769423 8.9775923 30.068641) with tilt (0.023012702 -0.25957668 0.55089129) triclinic box = (-7.769423 -8.9798406 -30.068641) to (7.769423 8.9798406 30.068641) with tilt (0.023012702 -0.25957668 0.55089129) triclinic box = (-7.769423 -8.9798406 -30.076171) to (7.769423 8.9798406 30.076171) with tilt (0.023012702 -0.25957668 0.55089129) triclinic box = (-7.769423 -8.9798406 -30.076171) to (7.769423 8.9798406 30.076171) with tilt (0.023018465 -0.25957668 0.55089129) triclinic box = (-7.769423 -8.9798406 -30.076171) to (7.769423 8.9798406 30.076171) with tilt (0.023018465 -0.25964168 0.55089129) triclinic box = (-7.769423 -8.9798406 -30.076171) to (7.769423 8.9798406 30.076171) with tilt (0.023018465 -0.25964168 0.55102926) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28985806 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031792 estimated relative force accuracy = 9.5740665e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.086347847 -7.1039643 -4928.0656 -4044.5285 9425.5382 -0.49639593 -211.59985 484.0244 -163.82131 -4863.6226 -3991.6393 9302.283 -0.48990469 -208.83282 477.69494 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 atoms 219.3% 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 | | 9.12e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730596 ave 730596 max 730596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730596 Ave neighs/atom = 507.35833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 149.00705321198196884 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 -7.7713682242569985803 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7713682242569985803 7.7713682242569985803 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7713682242569985803 7.7713682242569985803 y final -8.9820889370771723748 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7713682242569985803 7.7713682242569985803 y final -8.9820889370771723748 8.9820889370771723748 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7713682242569985803 7.7713682242569985803 y final -8.9820889370771723748 8.9820889370771723748 z final -30.083701729597756014 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7713682242569985803 7.7713682242569985803 y final -8.9820889370771723748 8.9820889370771723748 z final -30.083701729597756014 30.083701729597756014 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7713682242569985803 7.7713682242569985803 y final -8.9820889370771723748 8.9820889370771723748 z final -30.083701729597756014 30.083701729597756014 xy final 0.023024228274377816356 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7713682242569985803 7.7713682242569985803 y final -8.9820889370771723748 8.9820889370771723748 z final -30.083701729597756014 30.083701729597756014 xy final 0.023024228274377816356 xz final -0.25970669166350845991 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7713682242569985803 7.7713682242569985803 y final -8.9820889370771723748 8.9820889370771723748 z final -30.083701729597756014 30.083701729597756014 xy final 0.023024228274377816356 xz final -0.25970669166350845991 yz final 0.55116721974939653084 remap Changing box ... triclinic box = (-7.7713682 -8.9798406 -30.076171) to (7.7713682 8.9798406 30.076171) with tilt (0.023018465 -0.25964168 0.55102926) triclinic box = (-7.7713682 -8.9820889 -30.076171) to (7.7713682 8.9820889 30.076171) with tilt (0.023018465 -0.25964168 0.55102926) triclinic box = (-7.7713682 -8.9820889 -30.083702) to (7.7713682 8.9820889 30.083702) with tilt (0.023018465 -0.25964168 0.55102926) triclinic box = (-7.7713682 -8.9820889 -30.083702) to (7.7713682 8.9820889 30.083702) with tilt (0.023024228 -0.25964168 0.55102926) triclinic box = (-7.7713682 -8.9820889 -30.083702) to (7.7713682 8.9820889 30.083702) with tilt (0.023024228 -0.25970669 0.55102926) triclinic box = (-7.7713682 -8.9820889 -30.083702) to (7.7713682 8.9820889 30.083702) with tilt (0.023024228 -0.25970669 0.55116722) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984487 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031814812 estimated relative force accuracy = 9.5809361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.07200825 -7.10396 -6765.6757 -5926.1984 7757.8093 33.184998 -174.88193 416.71186 -163.82121 -6677.2028 -5848.703 7656.3625 32.751047 -172.59504 411.26263 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 atoms 262.8% 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 | | 7.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729864 ave 729864 max 729864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729864 Ave neighs/atom = 506.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7733134979051223823 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7733134979051223823 7.7733134979051223823 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7733134979051223823 7.7733134979051223823 y final -8.9843372697272538829 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7733134979051223823 7.7733134979051223823 y final -8.9843372697272538829 8.9843372697272538829 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7733134979051223823 7.7733134979051223823 y final -8.9843372697272538829 8.9843372697272538829 z final -30.091232067953097129 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7733134979051223823 7.7733134979051223823 y final -8.9843372697272538829 8.9843372697272538829 z final -30.091232067953097129 30.091232067953097129 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7733134979051223823 7.7733134979051223823 y final -8.9843372697272538829 8.9843372697272538829 z final -30.091232067953097129 30.091232067953097129 xy final 0.023029991535522841006 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7733134979051223823 7.7733134979051223823 y final -8.9843372697272538829 8.9843372697272538829 z final -30.091232067953097129 30.091232067953097129 xy final 0.023029991535522841006 xz final -0.25977169959634038854 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7733134979051223823 7.7733134979051223823 y final -8.9843372697272538829 8.9843372697272538829 z final -30.091232067953097129 30.091232067953097129 xy final 0.023029991535522841006 xz final -0.25977169959634038854 yz final 0.55130518400965911052 remap Changing box ... triclinic box = (-7.7733135 -8.9820889 -30.083702) to (7.7733135 8.9820889 30.083702) with tilt (0.023024228 -0.25970669 0.55116722) triclinic box = (-7.7733135 -8.9843373 -30.083702) to (7.7733135 8.9843373 30.083702) with tilt (0.023024228 -0.25970669 0.55116722) triclinic box = (-7.7733135 -8.9843373 -30.091232) to (7.7733135 8.9843373 30.091232) with tilt (0.023024228 -0.25970669 0.55116722) triclinic box = (-7.7733135 -8.9843373 -30.091232) to (7.7733135 8.9843373 30.091232) with tilt (0.023029992 -0.25970669 0.55116722) triclinic box = (-7.7733135 -8.9843373 -30.091232) to (7.7733135 8.9843373 30.091232) with tilt (0.023029992 -0.2597717 0.55116722) triclinic box = (-7.7733135 -8.9843373 -30.091232) to (7.7733135 8.9843373 30.091232) with tilt (0.023029992 -0.2597717 0.55130518) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28983167 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031837636 estimated relative force accuracy = 9.5878094e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.057667172 -7.1039453 -8601.0604 -7805.7576 6091.6733 66.931041 -138.18949 349.37251 -163.82087 -8488.5867 -7703.6838 6012.0141 66.055802 -136.38243 344.80386 Loop time of 4.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729168 ave 729168 max 729168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729168 Ave neighs/atom = 506.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7752587715532470725 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7752587715532470725 7.7752587715532470725 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7752587715532470725 7.7752587715532470725 y final -8.9865856023773353911 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7752587715532470725 7.7752587715532470725 y final -8.9865856023773353911 8.9865856023773353911 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7752587715532470725 7.7752587715532470725 y final -8.9865856023773353911 8.9865856023773353911 z final -30.098762406308441797 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7752587715532470725 7.7752587715532470725 y final -8.9865856023773353911 8.9865856023773353911 z final -30.098762406308441797 30.098762406308441797 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7752587715532470725 7.7752587715532470725 y final -8.9865856023773353911 8.9865856023773353911 z final -30.098762406308441797 30.098762406308441797 xy final 0.023035754796667865657 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7752587715532470725 7.7752587715532470725 y final -8.9865856023773353911 8.9865856023773353911 z final -30.098762406308441797 30.098762406308441797 xy final 0.023035754796667865657 xz final -0.25983670752917226165 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7752587715532470725 7.7752587715532470725 y final -8.9865856023773353911 8.9865856023773353911 z final -30.098762406308441797 30.098762406308441797 xy final 0.023035754796667865657 xz final -0.25983670752917226165 yz final 0.55144314826992180123 remap Changing box ... triclinic box = (-7.7752588 -8.9843373 -30.091232) to (7.7752588 8.9843373 30.091232) with tilt (0.023029992 -0.2597717 0.55130518) triclinic box = (-7.7752588 -8.9865856 -30.091232) to (7.7752588 8.9865856 30.091232) with tilt (0.023029992 -0.2597717 0.55130518) triclinic box = (-7.7752588 -8.9865856 -30.098762) to (7.7752588 8.9865856 30.098762) with tilt (0.023029992 -0.2597717 0.55130518) triclinic box = (-7.7752588 -8.9865856 -30.098762) to (7.7752588 8.9865856 30.098762) with tilt (0.023035755 -0.2597717 0.55130518) triclinic box = (-7.7752588 -8.9865856 -30.098762) to (7.7752588 8.9865856 30.098762) with tilt (0.023035755 -0.25983671 0.55130518) triclinic box = (-7.7752588 -8.9865856 -30.098762) to (7.7752588 8.9865856 30.098762) with tilt (0.023035755 -0.25983671 0.55144315) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981848 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031860472 estimated relative force accuracy = 9.5946864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.043323005 -7.1039214 -10434.735 -9683.8091 4427.1375 100.74707 -101.91195 282.23314 -163.82032 -10298.283 -9557.1765 4369.245 99.429629 -100.57927 278.54245 Loop time of 6.71e-07 on 1 procs for 0 steps with 1440 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728928 ave 728928 max 728928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728928 Ave neighs/atom = 506.2 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7772040452013717626 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7772040452013717626 7.7772040452013717626 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7772040452013717626 7.7772040452013717626 y final -8.9888339350274186756 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7772040452013717626 7.7772040452013717626 y final -8.9888339350274186756 8.9888339350274186756 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7772040452013717626 7.7772040452013717626 y final -8.9888339350274186756 8.9888339350274186756 z final -30.106292744663786465 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7772040452013717626 7.7772040452013717626 y final -8.9888339350274186756 8.9888339350274186756 z final -30.106292744663786465 30.106292744663786465 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7772040452013717626 7.7772040452013717626 y final -8.9888339350274186756 8.9888339350274186756 z final -30.106292744663786465 30.106292744663786465 xy final 0.023041518057812893777 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7772040452013717626 7.7772040452013717626 y final -8.9888339350274186756 8.9888339350274186756 z final -30.106292744663786465 30.106292744663786465 xy final 0.023041518057812893777 xz final -0.25990171546200424579 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7772040452013717626 7.7772040452013717626 y final -8.9888339350274186756 8.9888339350274186756 z final -30.106292744663786465 30.106292744663786465 xy final 0.023041518057812893777 xz final -0.25990171546200424579 yz final 0.55158111253018460296 remap Changing box ... triclinic box = (-7.777204 -8.9865856 -30.098762) to (7.777204 8.9865856 30.098762) with tilt (0.023035755 -0.25983671 0.55144315) triclinic box = (-7.777204 -8.9888339 -30.098762) to (7.777204 8.9888339 30.098762) with tilt (0.023035755 -0.25983671 0.55144315) triclinic box = (-7.777204 -8.9888339 -30.106293) to (7.777204 8.9888339 30.106293) with tilt (0.023035755 -0.25983671 0.55144315) triclinic box = (-7.777204 -8.9888339 -30.106293) to (7.777204 8.9888339 30.106293) with tilt (0.023041518 -0.25983671 0.55144315) triclinic box = (-7.777204 -8.9888339 -30.106293) to (7.777204 8.9888339 30.106293) with tilt (0.023041518 -0.25990172 0.55144315) triclinic box = (-7.777204 -8.9888339 -30.106293) to (7.777204 8.9888339 30.106293) with tilt (0.023041518 -0.25990172 0.55158111) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898053 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031883321 estimated relative force accuracy = 9.6015673e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.028979765 -7.1038872 -12266.868 -11559.926 2764.1346 134.47282 -65.43848 215.14876 -163.81953 -12106.458 -11408.76 2727.9887 132.71435 -64.582759 212.33531 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12832 ave 12832 max 12832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728280 ave 728280 max 728280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728280 Ave neighs/atom = 505.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7791493188494964528 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7791493188494964528 7.7791493188494964528 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7791493188494964528 7.7791493188494964528 y final -8.9910822676775001838 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7791493188494964528 7.7791493188494964528 y final -8.9910822676775001838 8.9910822676775001838 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7791493188494964528 7.7791493188494964528 y final -8.9910822676775001838 8.9910822676775001838 z final -30.113823083019131133 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7791493188494964528 7.7791493188494964528 y final -8.9910822676775001838 8.9910822676775001838 z final -30.113823083019131133 30.113823083019131133 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7791493188494964528 7.7791493188494964528 y final -8.9910822676775001838 8.9910822676775001838 z final -30.113823083019131133 30.113823083019131133 xy final 0.023047281318957918428 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7791493188494964528 7.7791493188494964528 y final -8.9910822676775001838 8.9910822676775001838 z final -30.113823083019131133 30.113823083019131133 xy final 0.023047281318957918428 xz final -0.25996672339483611891 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7791493188494964528 7.7791493188494964528 y final -8.9910822676775001838 8.9910822676775001838 z final -30.113823083019131133 30.113823083019131133 xy final 0.023047281318957918428 xz final -0.25996672339483611891 yz final 0.55171907679044718265 remap Changing box ... triclinic box = (-7.7791493 -8.9888339 -30.106293) to (7.7791493 8.9888339 30.106293) with tilt (0.023041518 -0.25990172 0.55158111) triclinic box = (-7.7791493 -8.9910823 -30.106293) to (7.7791493 8.9910823 30.106293) with tilt (0.023041518 -0.25990172 0.55158111) triclinic box = (-7.7791493 -8.9910823 -30.113823) to (7.7791493 8.9910823 30.113823) with tilt (0.023041518 -0.25990172 0.55158111) triclinic box = (-7.7791493 -8.9910823 -30.113823) to (7.7791493 8.9910823 30.113823) with tilt (0.023047281 -0.25990172 0.55158111) triclinic box = (-7.7791493 -8.9910823 -30.113823) to (7.7791493 8.9910823 30.113823) with tilt (0.023047281 -0.25996672 0.55158111) triclinic box = (-7.7791493 -8.9910823 -30.113823) to (7.7791493 8.9910823 30.113823) with tilt (0.023047281 -0.25996672 0.55171908) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28979211 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031906182 estimated relative force accuracy = 9.6084519e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.0146352 -7.1038439 -14097.288 -13434.281 1102.7244 168.13839 -28.962624 148.08178 -163.81853 -13912.941 -13258.605 1088.3044 165.93969 -28.583888 146.14536 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 atoms 191.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727728 ave 727728 max 727728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727728 Ave neighs/atom = 505.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7810945924976202548 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7810945924976202548 7.7810945924976202548 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7810945924976202548 7.7810945924976202548 y final -8.993330600327581692 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7810945924976202548 7.7810945924976202548 y final -8.993330600327581692 8.993330600327581692 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7810945924976202548 7.7810945924976202548 y final -8.993330600327581692 8.993330600327581692 z final -30.121353421374472248 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7810945924976202548 7.7810945924976202548 y final -8.993330600327581692 8.993330600327581692 z final -30.121353421374472248 30.121353421374472248 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7810945924976202548 7.7810945924976202548 y final -8.993330600327581692 8.993330600327581692 z final -30.121353421374472248 30.121353421374472248 xy final 0.023053044580102943079 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7810945924976202548 7.7810945924976202548 y final -8.993330600327581692 8.993330600327581692 z final -30.121353421374472248 30.121353421374472248 xy final 0.023053044580102943079 xz final -0.26003173132766804754 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7810945924976202548 7.7810945924976202548 y final -8.993330600327581692 8.993330600327581692 z final -30.121353421374472248 30.121353421374472248 xy final 0.023053044580102943079 xz final -0.26003173132766804754 yz final 0.55185704105070987335 remap Changing box ... triclinic box = (-7.7810946 -8.9910823 -30.113823) to (7.7810946 8.9910823 30.113823) with tilt (0.023047281 -0.25996672 0.55171908) triclinic box = (-7.7810946 -8.9933306 -30.113823) to (7.7810946 8.9933306 30.113823) with tilt (0.023047281 -0.25996672 0.55171908) triclinic box = (-7.7810946 -8.9933306 -30.121353) to (7.7810946 8.9933306 30.121353) with tilt (0.023047281 -0.25996672 0.55171908) triclinic box = (-7.7810946 -8.9933306 -30.121353) to (7.7810946 8.9933306 30.121353) with tilt (0.023053045 -0.25996672 0.55171908) triclinic box = (-7.7810946 -8.9933306 -30.121353) to (7.7810946 8.9933306 30.121353) with tilt (0.023053045 -0.26003173 0.55171908) triclinic box = (-7.7810946 -8.9933306 -30.121353) to (7.7810946 8.9933306 30.121353) with tilt (0.023053045 -0.26003173 0.55185704) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28977893 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031929056 estimated relative force accuracy = 9.6153402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.00050381394 -7.1037896 -15926.03 -15305.927 -556.93222 201.7442 7.4242052 80.876606 -163.81728 -15717.769 -15105.776 -549.64937 199.10604 7.3271208 79.819004 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 atoms 332.6% 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 | | 9.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727188 ave 727188 max 727188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727188 Ave neighs/atom = 504.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.783039866145744945 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.783039866145744945 7.783039866145744945 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.783039866145744945 7.783039866145744945 y final -8.9955789329776649765 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.783039866145744945 7.783039866145744945 y final -8.9955789329776649765 8.9955789329776649765 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.783039866145744945 7.783039866145744945 y final -8.9955789329776649765 8.9955789329776649765 z final -30.128883759729816916 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.783039866145744945 7.783039866145744945 y final -8.9955789329776649765 8.9955789329776649765 z final -30.128883759729816916 30.128883759729816916 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.783039866145744945 7.783039866145744945 y final -8.9955789329776649765 8.9955789329776649765 z final -30.128883759729816916 30.128883759729816916 xy final 0.023058807841247971199 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.783039866145744945 7.783039866145744945 y final -8.9955789329776649765 8.9955789329776649765 z final -30.128883759729816916 30.128883759729816916 xy final 0.023058807841247971199 xz final -0.26009673926049997617 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.783039866145744945 7.783039866145744945 y final -8.9955789329776649765 8.9955789329776649765 z final -30.128883759729816916 30.128883759729816916 xy final 0.023058807841247971199 xz final -0.26009673926049997617 yz final 0.55199500531097256406 remap Changing box ... triclinic box = (-7.7830399 -8.9933306 -30.121353) to (7.7830399 8.9933306 30.121353) with tilt (0.023053045 -0.26003173 0.55185704) triclinic box = (-7.7830399 -8.9955789 -30.121353) to (7.7830399 8.9955789 30.121353) with tilt (0.023053045 -0.26003173 0.55185704) triclinic box = (-7.7830399 -8.9955789 -30.128884) to (7.7830399 8.9955789 30.128884) with tilt (0.023053045 -0.26003173 0.55185704) triclinic box = (-7.7830399 -8.9955789 -30.128884) to (7.7830399 8.9955789 30.128884) with tilt (0.023058808 -0.26003173 0.55185704) triclinic box = (-7.7830399 -8.9955789 -30.128884) to (7.7830399 8.9955789 30.128884) with tilt (0.023058808 -0.26009674 0.55185704) triclinic box = (-7.7830399 -8.9955789 -30.128884) to (7.7830399 8.9955789 30.128884) with tilt (0.023058808 -0.26009674 0.55199501) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28976575 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031951942 estimated relative force accuracy = 9.6222324e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.014634854 -7.1037257 -17752.629 -17176.64 -2214.9972 235.14713 43.988382 13.866083 -163.81581 -17520.483 -16952.025 -2186.0322 232.07217 43.413158 13.68476 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726624 ave 726624 max 726624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726624 Ave neighs/atom = 504.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7849851397938687469 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7849851397938687469 7.7849851397938687469 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7849851397938687469 7.7849851397938687469 y final -8.9978272656277447084 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7849851397938687469 7.7849851397938687469 y final -8.9978272656277447084 8.9978272656277447084 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7849851397938687469 7.7849851397938687469 y final -8.9978272656277447084 8.9978272656277447084 z final -30.136414098085158031 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7849851397938687469 7.7849851397938687469 y final -8.9978272656277447084 8.9978272656277447084 z final -30.136414098085158031 30.136414098085158031 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7849851397938687469 7.7849851397938687469 y final -8.9978272656277447084 8.9978272656277447084 z final -30.136414098085158031 30.136414098085158031 xy final 0.02306457110239299238 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7849851397938687469 7.7849851397938687469 y final -8.9978272656277447084 8.9978272656277447084 z final -30.136414098085158031 30.136414098085158031 xy final 0.02306457110239299238 xz final -0.26016174719333184928 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7849851397938687469 7.7849851397938687469 y final -8.9978272656277447084 8.9978272656277447084 z final -30.136414098085158031 30.136414098085158031 xy final 0.02306457110239299238 xz final -0.26016174719333184928 yz final 0.55213296957123514375 remap Changing box ... triclinic box = (-7.7849851 -8.9955789 -30.128884) to (7.7849851 8.9955789 30.128884) with tilt (0.023058808 -0.26009674 0.55199501) triclinic box = (-7.7849851 -8.9978273 -30.128884) to (7.7849851 8.9978273 30.128884) with tilt (0.023058808 -0.26009674 0.55199501) triclinic box = (-7.7849851 -8.9978273 -30.136414) to (7.7849851 8.9978273 30.136414) with tilt (0.023058808 -0.26009674 0.55199501) triclinic box = (-7.7849851 -8.9978273 -30.136414) to (7.7849851 8.9978273 30.136414) with tilt (0.023064571 -0.26009674 0.55199501) triclinic box = (-7.7849851 -8.9978273 -30.136414) to (7.7849851 8.9978273 30.136414) with tilt (0.023064571 -0.26016175 0.55199501) triclinic box = (-7.7849851 -8.9978273 -30.136414) to (7.7849851 8.9978273 30.136414) with tilt (0.023064571 -0.26016175 0.55213297) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28975257 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031974841 estimated relative force accuracy = 9.6291283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.028981984 -7.1036529 -19577.829 -19045.531 -3871.5565 268.67985 80.337231 -52.940343 -163.81413 -19321.815 -18796.478 -3820.9292 265.1664 79.286683 -52.248057 Loop time of 7.02e-07 on 1 procs for 0 steps with 1440 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 | | 7.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725664 ave 725664 max 725664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725664 Ave neighs/atom = 503.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7869304134419934371 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7869304134419934371 7.7869304134419934371 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7869304134419934371 7.7869304134419934371 y final -9.0000755982778279929 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7869304134419934371 7.7869304134419934371 y final -9.0000755982778279929 9.0000755982778279929 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7869304134419934371 7.7869304134419934371 y final -9.0000755982778279929 9.0000755982778279929 z final -30.143944436440502699 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7869304134419934371 7.7869304134419934371 y final -9.0000755982778279929 9.0000755982778279929 z final -30.143944436440502699 30.143944436440502699 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7869304134419934371 7.7869304134419934371 y final -9.0000755982778279929 9.0000755982778279929 z final -30.143944436440502699 30.143944436440502699 xy final 0.0230703343635380205 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7869304134419934371 7.7869304134419934371 y final -9.0000755982778279929 9.0000755982778279929 z final -30.143944436440502699 30.143944436440502699 xy final 0.0230703343635380205 xz final -0.26022675512616383342 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7869304134419934371 7.7869304134419934371 y final -9.0000755982778279929 9.0000755982778279929 z final -30.143944436440502699 30.143944436440502699 xy final 0.0230703343635380205 xz final -0.26022675512616383342 yz final 0.55227093383149794548 remap Changing box ... triclinic box = (-7.7869304 -8.9978273 -30.136414) to (7.7869304 8.9978273 30.136414) with tilt (0.023064571 -0.26016175 0.55213297) triclinic box = (-7.7869304 -9.0000756 -30.136414) to (7.7869304 9.0000756 30.136414) with tilt (0.023064571 -0.26016175 0.55213297) triclinic box = (-7.7869304 -9.0000756 -30.143944) to (7.7869304 9.0000756 30.143944) with tilt (0.023064571 -0.26016175 0.55213297) triclinic box = (-7.7869304 -9.0000756 -30.143944) to (7.7869304 9.0000756 30.143944) with tilt (0.023070334 -0.26016175 0.55213297) triclinic box = (-7.7869304 -9.0000756 -30.143944) to (7.7869304 9.0000756 30.143944) with tilt (0.023070334 -0.26022676 0.55213297) triclinic box = (-7.7869304 -9.0000756 -30.143944) to (7.7869304 9.0000756 30.143944) with tilt (0.023070334 -0.26022676 0.55227093) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28973939 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031997752 estimated relative force accuracy = 9.6360279e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.04333119 -7.1035689 -21401.178 -20912.672 -5526.3856 302.24619 116.57243 -119.65883 -163.81219 -21121.32 -20639.203 -5454.1185 298.29379 115.04805 -118.09408 Loop time of 1.112e-06 on 1 procs for 0 steps with 1440 atoms 179.9% 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 | | 1.112e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724944 ave 724944 max 724944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724944 Ave neighs/atom = 503.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7888756870901172391 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7888756870901172391 7.7888756870901172391 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7888756870901172391 7.7888756870901172391 y final -9.0023239309279077247 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7888756870901172391 7.7888756870901172391 y final -9.0023239309279077247 9.0023239309279077247 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7888756870901172391 7.7888756870901172391 y final -9.0023239309279077247 9.0023239309279077247 z final -30.151474774795843814 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7888756870901172391 7.7888756870901172391 y final -9.0023239309279077247 9.0023239309279077247 z final -30.151474774795843814 30.151474774795843814 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7888756870901172391 7.7888756870901172391 y final -9.0023239309279077247 9.0023239309279077247 z final -30.151474774795843814 30.151474774795843814 xy final 0.023076097624683045151 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7888756870901172391 7.7888756870901172391 y final -9.0023239309279077247 9.0023239309279077247 z final -30.151474774795843814 30.151474774795843814 xy final 0.023076097624683045151 xz final -0.26029176305899570654 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7888756870901172391 7.7888756870901172391 y final -9.0023239309279077247 9.0023239309279077247 z final -30.151474774795843814 30.151474774795843814 xy final 0.023076097624683045151 xz final -0.26029176305899570654 yz final 0.55240889809176052516 remap Changing box ... triclinic box = (-7.7888757 -9.0000756 -30.143944) to (7.7888757 9.0000756 30.143944) with tilt (0.023070334 -0.26022676 0.55227093) triclinic box = (-7.7888757 -9.0023239 -30.143944) to (7.7888757 9.0023239 30.143944) with tilt (0.023070334 -0.26022676 0.55227093) triclinic box = (-7.7888757 -9.0023239 -30.151475) to (7.7888757 9.0023239 30.151475) with tilt (0.023070334 -0.26022676 0.55227093) triclinic box = (-7.7888757 -9.0023239 -30.151475) to (7.7888757 9.0023239 30.151475) with tilt (0.023076098 -0.26022676 0.55227093) triclinic box = (-7.7888757 -9.0023239 -30.151475) to (7.7888757 9.0023239 30.151475) with tilt (0.023076098 -0.26029176 0.55227093) triclinic box = (-7.7888757 -9.0023239 -30.151475) to (7.7888757 9.0023239 30.151475) with tilt (0.023076098 -0.26029176 0.5524089) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28972621 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032020676 estimated relative force accuracy = 9.6429314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.057682118 -7.103476 -23222.735 -22778.073 -7179.5635 335.66249 152.88504 -186.29378 -163.81005 -22919.057 -22480.21 -7085.6783 331.27312 150.8858 -183.85766 Loop time of 8.62e-07 on 1 procs for 0 steps with 1440 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 | | 8.62e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723960 ave 723960 max 723960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723960 Ave neighs/atom = 502.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7908209607382419293 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7908209607382419293 7.7908209607382419293 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7908209607382419293 7.7908209607382419293 y final -9.0045722635779910092 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7908209607382419293 7.7908209607382419293 y final -9.0045722635779910092 9.0045722635779910092 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7908209607382419293 7.7908209607382419293 y final -9.0045722635779910092 9.0045722635779910092 z final -30.159005113151188482 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7908209607382419293 7.7908209607382419293 y final -9.0045722635779910092 9.0045722635779910092 z final -30.159005113151188482 30.159005113151188482 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7908209607382419293 7.7908209607382419293 y final -9.0045722635779910092 9.0045722635779910092 z final -30.159005113151188482 30.159005113151188482 xy final 0.023081860885828069802 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7908209607382419293 7.7908209607382419293 y final -9.0045722635779910092 9.0045722635779910092 z final -30.159005113151188482 30.159005113151188482 xy final 0.023081860885828069802 xz final -0.26035677099182763516 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7908209607382419293 7.7908209607382419293 y final -9.0045722635779910092 9.0045722635779910092 z final -30.159005113151188482 30.159005113151188482 xy final 0.023081860885828069802 xz final -0.26035677099182763516 yz final 0.55254686235202321587 remap Changing box ... triclinic box = (-7.790821 -9.0023239 -30.151475) to (7.790821 9.0023239 30.151475) with tilt (0.023076098 -0.26029176 0.5524089) triclinic box = (-7.790821 -9.0045723 -30.151475) to (7.790821 9.0045723 30.151475) with tilt (0.023076098 -0.26029176 0.5524089) triclinic box = (-7.790821 -9.0045723 -30.159005) to (7.790821 9.0045723 30.159005) with tilt (0.023076098 -0.26029176 0.5524089) triclinic box = (-7.790821 -9.0045723 -30.159005) to (7.790821 9.0045723 30.159005) with tilt (0.023081861 -0.26029176 0.5524089) triclinic box = (-7.790821 -9.0045723 -30.159005) to (7.790821 9.0045723 30.159005) with tilt (0.023081861 -0.26035677 0.5524089) triclinic box = (-7.790821 -9.0045723 -30.159005) to (7.790821 9.0045723 30.159005) with tilt (0.023081861 -0.26035677 0.55254686) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28971304 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032043612 estimated relative force accuracy = 9.6498386e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.072033357 -7.1033725 -25042.106 -24641.364 -8831.1236 368.7727 189.27535 -252.87349 -163.80766 -24714.637 -24319.135 -8715.6413 363.95035 186.80025 -249.56673 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 atoms 281.3% 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 | | 7.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723216 ave 723216 max 723216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723216 Ave neighs/atom = 502.23333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7927662343863675076 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7927662343863675076 7.7927662343863675076 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7927662343863675076 7.7927662343863675076 y final -9.0068205962280742938 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7927662343863675076 7.7927662343863675076 y final -9.0068205962280742938 9.0068205962280742938 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7927662343863675076 7.7927662343863675076 y final -9.0068205962280742938 9.0068205962280742938 z final -30.166535451506536702 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7927662343863675076 7.7927662343863675076 y final -9.0068205962280742938 9.0068205962280742938 z final -30.166535451506536702 30.166535451506536702 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7927662343863675076 7.7927662343863675076 y final -9.0068205962280742938 9.0068205962280742938 z final -30.166535451506536702 30.166535451506536702 xy final 0.023087624146973097922 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7927662343863675076 7.7927662343863675076 y final -9.0068205962280742938 9.0068205962280742938 z final -30.166535451506536702 30.166535451506536702 xy final 0.023087624146973097922 xz final -0.26042177892465956379 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7927662343863675076 7.7927662343863675076 y final -9.0068205962280742938 9.0068205962280742938 z final -30.166535451506536702 30.166535451506536702 xy final 0.023087624146973097922 xz final -0.26042177892465956379 yz final 0.5526848266122860176 remap Changing box ... triclinic box = (-7.7927662 -9.0045723 -30.159005) to (7.7927662 9.0045723 30.159005) with tilt (0.023081861 -0.26035677 0.55254686) triclinic box = (-7.7927662 -9.0068206 -30.159005) to (7.7927662 9.0068206 30.159005) with tilt (0.023081861 -0.26035677 0.55254686) triclinic box = (-7.7927662 -9.0068206 -30.166535) to (7.7927662 9.0068206 30.166535) with tilt (0.023081861 -0.26035677 0.55254686) triclinic box = (-7.7927662 -9.0068206 -30.166535) to (7.7927662 9.0068206 30.166535) with tilt (0.023087624 -0.26035677 0.55254686) triclinic box = (-7.7927662 -9.0068206 -30.166535) to (7.7927662 9.0068206 30.166535) with tilt (0.023087624 -0.26042178 0.55254686) triclinic box = (-7.7927662 -9.0068206 -30.166535) to (7.7927662 9.0068206 30.166535) with tilt (0.023087624 -0.26042178 0.55268483) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28969987 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032066561 estimated relative force accuracy = 9.6567495e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.086385866 -7.1032594 -26860.1 -26503.084 -10481.174 402.2247 225.52556 -319.41755 -163.80505 -26508.858 -26156.51 -10344.115 396.96492 222.57642 -315.24061 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 atoms 108.5% 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 | | 9.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12780 ave 12780 max 12780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722472 ave 722472 max 722472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722472 Ave neighs/atom = 501.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7947115080344904214 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7947115080344904214 7.7947115080344904214 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7947115080344904214 7.7947115080344904214 y final -9.0090689288781540256 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7947115080344904214 7.7947115080344904214 y final -9.0090689288781540256 9.0090689288781540256 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7947115080344904214 7.7947115080344904214 y final -9.0090689288781540256 9.0090689288781540256 z final -30.174065789861874265 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7947115080344904214 7.7947115080344904214 y final -9.0090689288781540256 9.0090689288781540256 z final -30.174065789861874265 30.174065789861874265 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7947115080344904214 7.7947115080344904214 y final -9.0090689288781540256 9.0090689288781540256 z final -30.174065789861874265 30.174065789861874265 xy final 0.023093387408118122572 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7947115080344904214 7.7947115080344904214 y final -9.0090689288781540256 9.0090689288781540256 z final -30.174065789861874265 30.174065789861874265 xy final 0.023093387408118122572 xz final -0.26048678685749143691 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7947115080344904214 7.7947115080344904214 y final -9.0090689288781540256 9.0090689288781540256 z final -30.174065789861874265 30.174065789861874265 xy final 0.023093387408118122572 xz final -0.26048678685749143691 yz final 0.55282279087254859729 remap Changing box ... triclinic box = (-7.7947115 -9.0068206 -30.166535) to (7.7947115 9.0068206 30.166535) with tilt (0.023087624 -0.26042178 0.55268483) triclinic box = (-7.7947115 -9.0090689 -30.166535) to (7.7947115 9.0090689 30.166535) with tilt (0.023087624 -0.26042178 0.55268483) triclinic box = (-7.7947115 -9.0090689 -30.174066) to (7.7947115 9.0090689 30.174066) with tilt (0.023087624 -0.26042178 0.55268483) triclinic box = (-7.7947115 -9.0090689 -30.174066) to (7.7947115 9.0090689 30.174066) with tilt (0.023093387 -0.26042178 0.55268483) triclinic box = (-7.7947115 -9.0090689 -30.174066) to (7.7947115 9.0090689 30.174066) with tilt (0.023093387 -0.26048679 0.55268483) triclinic box = (-7.7947115 -9.0090689 -30.174066) to (7.7947115 9.0090689 30.174066) with tilt (0.023093387 -0.26048679 0.55282279) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2896867 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032089522 estimated relative force accuracy = 9.6636642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.10074038 -7.1031361 -28676.389 -28362.478 -12129.723 435.64952 261.61579 -386.08524 -163.80221 -28301.395 -27991.589 -11971.106 429.95264 258.19471 -381.03651 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12780 ave 12780 max 12780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720960 ave 720960 max 720960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720960 Ave neighs/atom = 500.66667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7966567816826151116 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7966567816826151116 7.7966567816826151116 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7966567816826151116 7.7966567816826151116 y final -9.0113172615282373101 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7966567816826151116 7.7966567816826151116 y final -9.0113172615282373101 9.0113172615282373101 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7966567816826151116 7.7966567816826151116 y final -9.0113172615282373101 9.0113172615282373101 z final -30.181596128217222486 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7966567816826151116 7.7966567816826151116 y final -9.0113172615282373101 9.0113172615282373101 z final -30.181596128217222486 30.181596128217222486 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7966567816826151116 7.7966567816826151116 y final -9.0113172615282373101 9.0113172615282373101 z final -30.181596128217222486 30.181596128217222486 xy final 0.023099150669263150693 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7966567816826151116 7.7966567816826151116 y final -9.0113172615282373101 9.0113172615282373101 z final -30.181596128217222486 30.181596128217222486 xy final 0.023099150669263150693 xz final -0.26055179479032336554 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7966567816826151116 7.7966567816826151116 y final -9.0113172615282373101 9.0113172615282373101 z final -30.181596128217222486 30.181596128217222486 xy final 0.023099150669263150693 xz final -0.26055179479032336554 yz final 0.55296075513281128799 remap Changing box ... triclinic box = (-7.7966568 -9.0090689 -30.174066) to (7.7966568 9.0090689 30.174066) with tilt (0.023093387 -0.26048679 0.55282279) triclinic box = (-7.7966568 -9.0113173 -30.174066) to (7.7966568 9.0113173 30.174066) with tilt (0.023093387 -0.26048679 0.55282279) triclinic box = (-7.7966568 -9.0113173 -30.181596) to (7.7966568 9.0113173 30.181596) with tilt (0.023093387 -0.26048679 0.55282279) triclinic box = (-7.7966568 -9.0113173 -30.181596) to (7.7966568 9.0113173 30.181596) with tilt (0.023099151 -0.26048679 0.55282279) triclinic box = (-7.7966568 -9.0113173 -30.181596) to (7.7966568 9.0113173 30.181596) with tilt (0.023099151 -0.26055179 0.55282279) triclinic box = (-7.7966568 -9.0113173 -30.181596) to (7.7966568 9.0113173 30.181596) with tilt (0.023099151 -0.26055179 0.55296076) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28967353 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032112496 estimated relative force accuracy = 9.6705827e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.11509582 -7.1030032 -30490.973 -30220.655 -13776.589 468.98795 297.68934 -452.31788 -163.79915 -30092.25 -29825.467 -13596.437 462.85512 293.79653 -446.40304 Loop time of 8.72e-07 on 1 procs for 0 steps with 1440 atoms 229.4% 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 | | 8.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12780 ave 12780 max 12780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719556 ave 719556 max 719556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719556 Ave neighs/atom = 499.69167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.79860205533074069 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.79860205533074069 7.79860205533074069 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.79860205533074069 7.79860205533074069 y final -9.0135655941783188183 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.79860205533074069 7.79860205533074069 y final -9.0135655941783188183 9.0135655941783188183 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.79860205533074069 7.79860205533074069 y final -9.0135655941783188183 9.0135655941783188183 z final -30.189126466572567153 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.79860205533074069 7.79860205533074069 y final -9.0135655941783188183 9.0135655941783188183 z final -30.189126466572567153 30.189126466572567153 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.79860205533074069 7.79860205533074069 y final -9.0135655941783188183 9.0135655941783188183 z final -30.189126466572567153 30.189126466572567153 xy final 0.023104913930408175343 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.79860205533074069 7.79860205533074069 y final -9.0135655941783188183 9.0135655941783188183 z final -30.189126466572567153 30.189126466572567153 xy final 0.023104913930408175343 xz final -0.26061680272315534967 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.79860205533074069 7.79860205533074069 y final -9.0135655941783188183 9.0135655941783188183 z final -30.189126466572567153 30.189126466572567153 xy final 0.023104913930408175343 xz final -0.26061680272315534967 yz final 0.5530987193930739787 remap Changing box ... triclinic box = (-7.7986021 -9.0113173 -30.181596) to (7.7986021 9.0113173 30.181596) with tilt (0.023099151 -0.26055179 0.55296076) triclinic box = (-7.7986021 -9.0135656 -30.181596) to (7.7986021 9.0135656 30.181596) with tilt (0.023099151 -0.26055179 0.55296076) triclinic box = (-7.7986021 -9.0135656 -30.189126) to (7.7986021 9.0135656 30.189126) with tilt (0.023099151 -0.26055179 0.55296076) triclinic box = (-7.7986021 -9.0135656 -30.189126) to (7.7986021 9.0135656 30.189126) with tilt (0.023104914 -0.26055179 0.55296076) triclinic box = (-7.7986021 -9.0135656 -30.189126) to (7.7986021 9.0135656 30.189126) with tilt (0.023104914 -0.2606168 0.55296076) triclinic box = (-7.7986021 -9.0135656 -30.189126) to (7.7986021 9.0135656 30.189126) with tilt (0.023104914 -0.2606168 0.55309872) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28966037 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032135482 estimated relative force accuracy = 9.677505e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.12945159 -7.102861 -32304.069 -32076.54 -15421.71 502.38223 333.81756 -518.3529 -163.79587 -31881.638 -31657.084 -15220.045 495.81272 329.45232 -511.57454 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 atoms 262.8% 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 | | 7.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718548 ave 718548 max 718548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718548 Ave neighs/atom = 498.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8005473289788636038 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8005473289788636038 7.8005473289788636038 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8005473289788636038 7.8005473289788636038 y final -9.0158139268284003265 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8005473289788636038 7.8005473289788636038 y final -9.0158139268284003265 9.0158139268284003265 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8005473289788636038 7.8005473289788636038 y final -9.0158139268284003265 9.0158139268284003265 z final -30.196656804927908269 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8005473289788636038 7.8005473289788636038 y final -9.0158139268284003265 9.0158139268284003265 z final -30.196656804927908269 30.196656804927908269 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8005473289788636038 7.8005473289788636038 y final -9.0158139268284003265 9.0158139268284003265 z final -30.196656804927908269 30.196656804927908269 xy final 0.023110677191553199994 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8005473289788636038 7.8005473289788636038 y final -9.0158139268284003265 9.0158139268284003265 z final -30.196656804927908269 30.196656804927908269 xy final 0.023110677191553199994 xz final -0.26068181065598722279 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8005473289788636038 7.8005473289788636038 y final -9.0158139268284003265 9.0158139268284003265 z final -30.196656804927908269 30.196656804927908269 xy final 0.023110677191553199994 xz final -0.26068181065598722279 yz final 0.55323668365333666941 remap Changing box ... triclinic box = (-7.8005473 -9.0135656 -30.189126) to (7.8005473 9.0135656 30.189126) with tilt (0.023104914 -0.2606168 0.55309872) triclinic box = (-7.8005473 -9.0158139 -30.189126) to (7.8005473 9.0158139 30.189126) with tilt (0.023104914 -0.2606168 0.55309872) triclinic box = (-7.8005473 -9.0158139 -30.196657) to (7.8005473 9.0158139 30.196657) with tilt (0.023104914 -0.2606168 0.55309872) triclinic box = (-7.8005473 -9.0158139 -30.196657) to (7.8005473 9.0158139 30.196657) with tilt (0.023110677 -0.2606168 0.55309872) triclinic box = (-7.8005473 -9.0158139 -30.196657) to (7.8005473 9.0158139 30.196657) with tilt (0.023110677 -0.26068181 0.55309872) triclinic box = (-7.8005473 -9.0158139 -30.196657) to (7.8005473 9.0158139 30.196657) with tilt (0.023110677 -0.26068181 0.55323668) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28964721 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032158481 estimated relative force accuracy = 9.684431e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.14380954 -7.1027081 -34114.931 -33930.788 -17065.444 536.00437 369.81183 -584.62616 -163.79234 -33668.819 -33487.084 -16842.283 528.99518 364.9759 -576.98116 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 atoms 144.7% 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 | | 6.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718176 ave 718176 max 718176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718176 Ave neighs/atom = 498.73333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8024926026269891821 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8024926026269891821 7.8024926026269891821 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8024926026269891821 7.8024926026269891821 y final -9.018062259478483611 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8024926026269891821 7.8024926026269891821 y final -9.018062259478483611 9.018062259478483611 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8024926026269891821 7.8024926026269891821 y final -9.018062259478483611 9.018062259478483611 z final -30.204187143283252936 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8024926026269891821 7.8024926026269891821 y final -9.018062259478483611 9.018062259478483611 z final -30.204187143283252936 30.204187143283252936 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8024926026269891821 7.8024926026269891821 y final -9.018062259478483611 9.018062259478483611 z final -30.204187143283252936 30.204187143283252936 xy final 0.023116440452698228114 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8024926026269891821 7.8024926026269891821 y final -9.018062259478483611 9.018062259478483611 z final -30.204187143283252936 30.204187143283252936 xy final 0.023116440452698228114 xz final -0.26074681858881915142 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8024926026269891821 7.8024926026269891821 y final -9.018062259478483611 9.018062259478483611 z final -30.204187143283252936 30.204187143283252936 xy final 0.023116440452698228114 xz final -0.26074681858881915142 yz final 0.55337464791359936012 remap Changing box ... triclinic box = (-7.8024926 -9.0158139 -30.196657) to (7.8024926 9.0158139 30.196657) with tilt (0.023110677 -0.26068181 0.55323668) triclinic box = (-7.8024926 -9.0180623 -30.196657) to (7.8024926 9.0180623 30.196657) with tilt (0.023110677 -0.26068181 0.55323668) triclinic box = (-7.8024926 -9.0180623 -30.204187) to (7.8024926 9.0180623 30.204187) with tilt (0.023110677 -0.26068181 0.55323668) triclinic box = (-7.8024926 -9.0180623 -30.204187) to (7.8024926 9.0180623 30.204187) with tilt (0.02311644 -0.26068181 0.55323668) triclinic box = (-7.8024926 -9.0180623 -30.204187) to (7.8024926 9.0180623 30.204187) with tilt (0.02311644 -0.26074682 0.55323668) triclinic box = (-7.8024926 -9.0180623 -30.204187) to (7.8024926 9.0180623 30.204187) with tilt (0.02311644 -0.26074682 0.55337465) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28963405 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032181492 estimated relative force accuracy = 9.6913608e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.15816876 -7.1025456 -35923.758 -35783.67 -18707.499 568.94363 405.92906 -650.82719 -163.78859 -35453.992 -35315.736 -18462.866 561.50371 400.62084 -642.31649 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717768 ave 717768 max 717768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717768 Ave neighs/atom = 498.45 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8044378762751120959 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8044378762751120959 7.8044378762751120959 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8044378762751120959 7.8044378762751120959 y final -9.0203105921285633428 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8044378762751120959 7.8044378762751120959 y final -9.0203105921285633428 9.0203105921285633428 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8044378762751120959 7.8044378762751120959 y final -9.0203105921285633428 9.0203105921285633428 z final -30.211717481638594052 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8044378762751120959 7.8044378762751120959 y final -9.0203105921285633428 9.0203105921285633428 z final -30.211717481638594052 30.211717481638594052 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8044378762751120959 7.8044378762751120959 y final -9.0203105921285633428 9.0203105921285633428 z final -30.211717481638594052 30.211717481638594052 xy final 0.023122203713843249295 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8044378762751120959 7.8044378762751120959 y final -9.0203105921285633428 9.0203105921285633428 z final -30.211717481638594052 30.211717481638594052 xy final 0.023122203713843249295 xz final -0.26081182652165102454 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8044378762751120959 7.8044378762751120959 y final -9.0203105921285633428 9.0203105921285633428 z final -30.211717481638594052 30.211717481638594052 xy final 0.023122203713843249295 xz final -0.26081182652165102454 yz final 0.5535126121738619398 remap Changing box ... triclinic box = (-7.8044379 -9.0180623 -30.204187) to (7.8044379 9.0180623 30.204187) with tilt (0.02311644 -0.26074682 0.55337465) triclinic box = (-7.8044379 -9.0203106 -30.204187) to (7.8044379 9.0203106 30.204187) with tilt (0.02311644 -0.26074682 0.55337465) triclinic box = (-7.8044379 -9.0203106 -30.211717) to (7.8044379 9.0203106 30.211717) with tilt (0.02311644 -0.26074682 0.55337465) triclinic box = (-7.8044379 -9.0203106 -30.211717) to (7.8044379 9.0203106 30.211717) with tilt (0.023122204 -0.26074682 0.55337465) triclinic box = (-7.8044379 -9.0203106 -30.211717) to (7.8044379 9.0203106 30.211717) with tilt (0.023122204 -0.26081183 0.55337465) triclinic box = (-7.8044379 -9.0203106 -30.211717) to (7.8044379 9.0203106 30.211717) with tilt (0.023122204 -0.26081183 0.55351261) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28962089 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032204516 estimated relative force accuracy = 9.6982944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.17252865 -7.1023729 -37730.398 -37634.125 -20348.117 602.11288 441.88027 -716.69484 -163.78461 -37237.008 -37141.993 -20082.03 594.23921 436.10192 -707.32281 Loop time of 4.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717576 ave 717576 max 717576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717576 Ave neighs/atom = 498.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8063831499232376743 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8063831499232376743 7.8063831499232376743 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8063831499232376743 7.8063831499232376743 y final -9.0225589247786466274 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8063831499232376743 7.8063831499232376743 y final -9.0225589247786466274 9.0225589247786466274 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8063831499232376743 7.8063831499232376743 y final -9.0225589247786466274 9.0225589247786466274 z final -30.21924781999393872 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8063831499232376743 7.8063831499232376743 y final -9.0225589247786466274 9.0225589247786466274 z final -30.21924781999393872 30.21924781999393872 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8063831499232376743 7.8063831499232376743 y final -9.0225589247786466274 9.0225589247786466274 z final -30.21924781999393872 30.21924781999393872 xy final 0.023127966974988277415 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8063831499232376743 7.8063831499232376743 y final -9.0225589247786466274 9.0225589247786466274 z final -30.21924781999393872 30.21924781999393872 xy final 0.023127966974988277415 xz final -0.26087683445448295316 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8063831499232376743 7.8063831499232376743 y final -9.0225589247786466274 9.0225589247786466274 z final -30.21924781999393872 30.21924781999393872 xy final 0.023127966974988277415 xz final -0.26087683445448295316 yz final 0.55365057643412463051 remap Changing box ... triclinic box = (-7.8063831 -9.0203106 -30.211717) to (7.8063831 9.0203106 30.211717) with tilt (0.023122204 -0.26081183 0.55351261) triclinic box = (-7.8063831 -9.0225589 -30.211717) to (7.8063831 9.0225589 30.211717) with tilt (0.023122204 -0.26081183 0.55351261) triclinic box = (-7.8063831 -9.0225589 -30.219248) to (7.8063831 9.0225589 30.219248) with tilt (0.023122204 -0.26081183 0.55351261) triclinic box = (-7.8063831 -9.0225589 -30.219248) to (7.8063831 9.0225589 30.219248) with tilt (0.023127967 -0.26081183 0.55351261) triclinic box = (-7.8063831 -9.0225589 -30.219248) to (7.8063831 9.0225589 30.219248) with tilt (0.023127967 -0.26087683 0.55351261) triclinic box = (-7.8063831 -9.0225589 -30.219248) to (7.8063831 9.0225589 30.219248) with tilt (0.023127967 -0.26087683 0.55365058) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28960773 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032227553 estimated relative force accuracy = 9.7052318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.18688943 -7.1021916 -39536.24 -39483.524 -21986.976 635.35234 477.89422 -782.753 -163.78043 -39019.236 -38967.208 -21699.458 627.04401 471.64492 -772.51715 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 atoms 289.4% 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 | | 6.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717216 ave 717216 max 717216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717216 Ave neighs/atom = 498.06667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8083284235713623644 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8083284235713623644 7.8083284235713623644 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8083284235713623644 7.8083284235713623644 y final -9.0248072574287281356 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8083284235713623644 7.8083284235713623644 y final -9.0248072574287281356 9.0248072574287281356 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8083284235713623644 7.8083284235713623644 y final -9.0248072574287281356 9.0248072574287281356 z final -30.226778158349283387 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8083284235713623644 7.8083284235713623644 y final -9.0248072574287281356 9.0248072574287281356 z final -30.226778158349283387 30.226778158349283387 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8083284235713623644 7.8083284235713623644 y final -9.0248072574287281356 9.0248072574287281356 z final -30.226778158349283387 30.226778158349283387 xy final 0.023133730236133305536 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8083284235713623644 7.8083284235713623644 y final -9.0248072574287281356 9.0248072574287281356 z final -30.226778158349283387 30.226778158349283387 xy final 0.023133730236133305536 xz final -0.26094184238731488179 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8083284235713623644 7.8083284235713623644 y final -9.0248072574287281356 9.0248072574287281356 z final -30.226778158349283387 30.226778158349283387 xy final 0.023133730236133305536 xz final -0.26094184238731488179 yz final 0.55378854069438743224 remap Changing box ... triclinic box = (-7.8083284 -9.0225589 -30.219248) to (7.8083284 9.0225589 30.219248) with tilt (0.023127967 -0.26087683 0.55365058) triclinic box = (-7.8083284 -9.0248073 -30.219248) to (7.8083284 9.0248073 30.219248) with tilt (0.023127967 -0.26087683 0.55365058) triclinic box = (-7.8083284 -9.0248073 -30.226778) to (7.8083284 9.0248073 30.226778) with tilt (0.023127967 -0.26087683 0.55365058) triclinic box = (-7.8083284 -9.0248073 -30.226778) to (7.8083284 9.0248073 30.226778) with tilt (0.02313373 -0.26087683 0.55365058) triclinic box = (-7.8083284 -9.0248073 -30.226778) to (7.8083284 9.0248073 30.226778) with tilt (0.02313373 -0.26094184 0.55365058) triclinic box = (-7.8083284 -9.0248073 -30.226778) to (7.8083284 9.0248073 30.226778) with tilt (0.02313373 -0.26094184 0.55378854) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28959457 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032250602 estimated relative force accuracy = 9.7121729e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.20125247 -7.1019999 -41340.306 -41331.073 -23624.33 668.61788 513.79871 -848.65803 -163.77601 -40799.71 -40790.598 -23315.401 659.87454 507.0799 -837.56036 Loop time of 3.7e-07 on 1 procs for 0 steps with 1440 atoms 270.3% 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 | | 3.7e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716950 ave 716950 max 716950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716950 Ave neighs/atom = 497.88194 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8102736972194852783 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8102736972194852783 7.8102736972194852783 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8102736972194852783 7.8102736972194852783 y final -9.0270555900788096437 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8102736972194852783 7.8102736972194852783 y final -9.0270555900788096437 9.0270555900788096437 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8102736972194852783 7.8102736972194852783 y final -9.0270555900788096437 9.0270555900788096437 z final -30.234308496704624503 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8102736972194852783 7.8102736972194852783 y final -9.0270555900788096437 9.0270555900788096437 z final -30.234308496704624503 30.234308496704624503 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8102736972194852783 7.8102736972194852783 y final -9.0270555900788096437 9.0270555900788096437 z final -30.234308496704624503 30.234308496704624503 xy final 0.023139493497278326717 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8102736972194852783 7.8102736972194852783 y final -9.0270555900788096437 9.0270555900788096437 z final -30.234308496704624503 30.234308496704624503 xy final 0.023139493497278326717 xz final -0.26100685032014675491 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8102736972194852783 7.8102736972194852783 y final -9.0270555900788096437 9.0270555900788096437 z final -30.234308496704624503 30.234308496704624503 xy final 0.023139493497278326717 xz final -0.26100685032014675491 yz final 0.55392650495465001192 remap Changing box ... triclinic box = (-7.8102737 -9.0248073 -30.226778) to (7.8102737 9.0248073 30.226778) with tilt (0.02313373 -0.26094184 0.55378854) triclinic box = (-7.8102737 -9.0270556 -30.226778) to (7.8102737 9.0270556 30.226778) with tilt (0.02313373 -0.26094184 0.55378854) triclinic box = (-7.8102737 -9.0270556 -30.234308) to (7.8102737 9.0270556 30.234308) with tilt (0.02313373 -0.26094184 0.55378854) triclinic box = (-7.8102737 -9.0270556 -30.234308) to (7.8102737 9.0270556 30.234308) with tilt (0.023139493 -0.26094184 0.55378854) triclinic box = (-7.8102737 -9.0270556 -30.234308) to (7.8102737 9.0270556 30.234308) with tilt (0.023139493 -0.26100685 0.55378854) triclinic box = (-7.8102737 -9.0270556 -30.234308) to (7.8102737 9.0270556 30.234308) with tilt (0.023139493 -0.26100685 0.5539265) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28958142 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032273663 estimated relative force accuracy = 9.7191178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.21560787 -7.1017984 -43142.617 -43176.851 -25259.458 701.78663 549.58355 -914.32098 -163.77136 -42578.452 -42612.239 -24929.147 692.60955 542.39679 -902.36465 Loop time of 9.32e-07 on 1 procs for 0 steps with 1440 atoms 214.6% 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 | | 9.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716244 ave 716244 max 716244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716244 Ave neighs/atom = 497.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8122189708676108566 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8122189708676108566 7.8122189708676108566 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8122189708676108566 7.8122189708676108566 y final -9.0293039227288929283 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8122189708676108566 7.8122189708676108566 y final -9.0293039227288929283 9.0293039227288929283 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8122189708676108566 7.8122189708676108566 y final -9.0293039227288929283 9.0293039227288929283 z final -30.241838835059969171 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8122189708676108566 7.8122189708676108566 y final -9.0293039227288929283 9.0293039227288929283 z final -30.241838835059969171 30.241838835059969171 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8122189708676108566 7.8122189708676108566 y final -9.0293039227288929283 9.0293039227288929283 z final -30.241838835059969171 30.241838835059969171 xy final 0.023145256758423354837 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8122189708676108566 7.8122189708676108566 y final -9.0293039227288929283 9.0293039227288929283 z final -30.241838835059969171 30.241838835059969171 xy final 0.023145256758423354837 xz final -0.26107185825297873905 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8122189708676108566 7.8122189708676108566 y final -9.0293039227288929283 9.0293039227288929283 z final -30.241838835059969171 30.241838835059969171 xy final 0.023145256758423354837 xz final -0.26107185825297873905 yz final 0.55406446921491270263 remap Changing box ... triclinic box = (-7.812219 -9.0270556 -30.234308) to (7.812219 9.0270556 30.234308) with tilt (0.023139493 -0.26100685 0.5539265) triclinic box = (-7.812219 -9.0293039 -30.234308) to (7.812219 9.0293039 30.234308) with tilt (0.023139493 -0.26100685 0.5539265) triclinic box = (-7.812219 -9.0293039 -30.241839) to (7.812219 9.0293039 30.241839) with tilt (0.023139493 -0.26100685 0.5539265) triclinic box = (-7.812219 -9.0293039 -30.241839) to (7.812219 9.0293039 30.241839) with tilt (0.023145257 -0.26100685 0.5539265) triclinic box = (-7.812219 -9.0293039 -30.241839) to (7.812219 9.0293039 30.241839) with tilt (0.023145257 -0.26107186 0.5539265) triclinic box = (-7.812219 -9.0293039 -30.241839) to (7.812219 9.0293039 30.241839) with tilt (0.023145257 -0.26107186 0.55406447) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28956827 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032296737 estimated relative force accuracy = 9.7260664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.22997221 -7.1015878 -44943.462 -45020.897 -26893.72 734.90483 585.34571 -980.22359 -163.76651 -44355.748 -44432.171 -26542.038 725.29468 577.6913 -967.40547 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 atoms 266.3% 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 | | 7.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715596 ave 715596 max 715596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715596 Ave neighs/atom = 496.94167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8141642445157355468 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8141642445157355468 7.8141642445157355468 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8141642445157355468 7.8141642445157355468 y final -9.0315522553789744364 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8141642445157355468 7.8141642445157355468 y final -9.0315522553789744364 9.0315522553789744364 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8141642445157355468 7.8141642445157355468 y final -9.0315522553789744364 9.0315522553789744364 z final -30.249369173415317391 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8141642445157355468 7.8141642445157355468 y final -9.0315522553789744364 9.0315522553789744364 z final -30.249369173415317391 30.249369173415317391 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8141642445157355468 7.8141642445157355468 y final -9.0315522553789744364 9.0315522553789744364 z final -30.249369173415317391 30.249369173415317391 xy final 0.023151020019568382957 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8141642445157355468 7.8141642445157355468 y final -9.0315522553789744364 9.0315522553789744364 z final -30.249369173415317391 30.249369173415317391 xy final 0.023151020019568382957 xz final -0.26113686618581066767 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8141642445157355468 7.8141642445157355468 y final -9.0315522553789744364 9.0315522553789744364 z final -30.249369173415317391 30.249369173415317391 xy final 0.023151020019568382957 xz final -0.26113686618581066767 yz final 0.55420243347517539334 remap Changing box ... triclinic box = (-7.8141642 -9.0293039 -30.241839) to (7.8141642 9.0293039 30.241839) with tilt (0.023145257 -0.26107186 0.55406447) triclinic box = (-7.8141642 -9.0315523 -30.241839) to (7.8141642 9.0315523 30.241839) with tilt (0.023145257 -0.26107186 0.55406447) triclinic box = (-7.8141642 -9.0315523 -30.249369) to (7.8141642 9.0315523 30.249369) with tilt (0.023145257 -0.26107186 0.55406447) triclinic box = (-7.8141642 -9.0315523 -30.249369) to (7.8141642 9.0315523 30.249369) with tilt (0.02315102 -0.26107186 0.55406447) triclinic box = (-7.8141642 -9.0315523 -30.249369) to (7.8141642 9.0315523 30.249369) with tilt (0.02315102 -0.26113687 0.55406447) triclinic box = (-7.8141642 -9.0315523 -30.249369) to (7.8141642 9.0315523 30.249369) with tilt (0.02315102 -0.26113687 0.55420243) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28955512 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032319823 estimated relative force accuracy = 9.7330188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.24433902 -7.1013654 -46741.702 -46862.932 -28526.077 768.00014 621.01806 -1045.8993 -163.76138 -46130.474 -46250.118 -28153.049 757.95721 612.89718 -1032.2223 Loop time of 9.32e-07 on 1 procs for 0 steps with 1440 atoms 214.6% 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 | | 9.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715404 ave 715404 max 715404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715404 Ave neighs/atom = 496.80833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8161095181638593488 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8161095181638593488 7.8161095181638593488 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8161095181638593488 7.8161095181638593488 y final -9.0338005880290559446 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8161095181638593488 7.8161095181638593488 y final -9.0338005880290559446 9.0338005880290559446 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8161095181638593488 7.8161095181638593488 y final -9.0338005880290559446 9.0338005880290559446 z final -30.256899511770654954 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8161095181638593488 7.8161095181638593488 y final -9.0338005880290559446 9.0338005880290559446 z final -30.256899511770654954 30.256899511770654954 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8161095181638593488 7.8161095181638593488 y final -9.0338005880290559446 9.0338005880290559446 z final -30.256899511770654954 30.256899511770654954 xy final 0.023156783280713404138 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8161095181638593488 7.8161095181638593488 y final -9.0338005880290559446 9.0338005880290559446 z final -30.256899511770654954 30.256899511770654954 xy final 0.023156783280713404138 xz final -0.26120187411864254079 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8161095181638593488 7.8161095181638593488 y final -9.0338005880290559446 9.0338005880290559446 z final -30.256899511770654954 30.256899511770654954 xy final 0.023156783280713404138 xz final -0.26120187411864254079 yz final 0.55434039773543808405 remap Changing box ... triclinic box = (-7.8161095 -9.0315523 -30.249369) to (7.8161095 9.0315523 30.249369) with tilt (0.02315102 -0.26113687 0.55420243) triclinic box = (-7.8161095 -9.0338006 -30.249369) to (7.8161095 9.0338006 30.249369) with tilt (0.02315102 -0.26113687 0.55420243) triclinic box = (-7.8161095 -9.0338006 -30.2569) to (7.8161095 9.0338006 30.2569) with tilt (0.02315102 -0.26113687 0.55420243) triclinic box = (-7.8161095 -9.0338006 -30.2569) to (7.8161095 9.0338006 30.2569) with tilt (0.023156783 -0.26113687 0.55420243) triclinic box = (-7.8161095 -9.0338006 -30.2569) to (7.8161095 9.0338006 30.2569) with tilt (0.023156783 -0.26120187 0.55420243) triclinic box = (-7.8161095 -9.0338006 -30.2569) to (7.8161095 9.0338006 30.2569) with tilt (0.023156783 -0.26120187 0.5543404) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28954198 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032342922 estimated relative force accuracy = 9.739975e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.25870391 -7.1011348 -48538.723 -48703.431 -30156.963 801.10856 656.744 -1111.5563 -163.75606 -47903.995 -48066.549 -29762.608 790.63268 648.15594 -1097.0208 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 atoms 131.4% 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 | | 7.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714972 ave 714972 max 714972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714972 Ave neighs/atom = 496.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8180547918119840389 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8180547918119840389 7.8180547918119840389 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8180547918119840389 7.8180547918119840389 y final -9.0360489206791374528 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8180547918119840389 7.8180547918119840389 y final -9.0360489206791374528 9.0360489206791374528 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8180547918119840389 7.8180547918119840389 y final -9.0360489206791374528 9.0360489206791374528 z final -30.264429850126003174 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8180547918119840389 7.8180547918119840389 y final -9.0360489206791374528 9.0360489206791374528 z final -30.264429850126003174 30.264429850126003174 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8180547918119840389 7.8180547918119840389 y final -9.0360489206791374528 9.0360489206791374528 z final -30.264429850126003174 30.264429850126003174 xy final 0.023162546541858432259 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8180547918119840389 7.8180547918119840389 y final -9.0360489206791374528 9.0360489206791374528 z final -30.264429850126003174 30.264429850126003174 xy final 0.023162546541858432259 xz final -0.26126688205147446942 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8180547918119840389 7.8180547918119840389 y final -9.0360489206791374528 9.0360489206791374528 z final -30.264429850126003174 30.264429850126003174 xy final 0.023162546541858432259 xz final -0.26126688205147446942 yz final 0.55447836199570077476 remap Changing box ... triclinic box = (-7.8180548 -9.0338006 -30.2569) to (7.8180548 9.0338006 30.2569) with tilt (0.023156783 -0.26120187 0.5543404) triclinic box = (-7.8180548 -9.0360489 -30.2569) to (7.8180548 9.0360489 30.2569) with tilt (0.023156783 -0.26120187 0.5543404) triclinic box = (-7.8180548 -9.0360489 -30.26443) to (7.8180548 9.0360489 30.26443) with tilt (0.023156783 -0.26120187 0.5543404) triclinic box = (-7.8180548 -9.0360489 -30.26443) to (7.8180548 9.0360489 30.26443) with tilt (0.023162547 -0.26120187 0.5543404) triclinic box = (-7.8180548 -9.0360489 -30.26443) to (7.8180548 9.0360489 30.26443) with tilt (0.023162547 -0.26126688 0.5543404) triclinic box = (-7.8180548 -9.0360489 -30.26443) to (7.8180548 9.0360489 30.26443) with tilt (0.023162547 -0.26126688 0.55447836) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28952883 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032366034 estimated relative force accuracy = 9.746935e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.27307128 -7.1008947 -50334.102 -50541.922 -31786.479 834.33932 692.50332 -1177.1155 -163.75052 -49675.897 -49880.999 -31370.816 823.42888 683.44763 -1161.7227 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 atoms 262.8% 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 | | 7.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12730 ave 12730 max 12730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714552 ave 714552 max 714552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714552 Ave neighs/atom = 496.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8200000654601078409 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8200000654601078409 7.8200000654601078409 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8200000654601078409 7.8200000654601078409 y final -9.038297253329218961 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8200000654601078409 7.8200000654601078409 y final -9.038297253329218961 9.038297253329218961 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8200000654601078409 7.8200000654601078409 y final -9.038297253329218961 9.038297253329218961 z final -30.271960188481340737 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8200000654601078409 7.8200000654601078409 y final -9.038297253329218961 9.038297253329218961 z final -30.271960188481340737 30.271960188481340737 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8200000654601078409 7.8200000654601078409 y final -9.038297253329218961 9.038297253329218961 z final -30.271960188481340737 30.271960188481340737 xy final 0.023168309803003456909 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8200000654601078409 7.8200000654601078409 y final -9.038297253329218961 9.038297253329218961 z final -30.271960188481340737 30.271960188481340737 xy final 0.023168309803003456909 xz final -0.26133188998430634253 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8200000654601078409 7.8200000654601078409 y final -9.038297253329218961 9.038297253329218961 z final -30.271960188481340737 30.271960188481340737 xy final 0.023168309803003456909 xz final -0.26133188998430634253 yz final 0.55461632625596335444 remap Changing box ... triclinic box = (-7.8200001 -9.0360489 -30.26443) to (7.8200001 9.0360489 30.26443) with tilt (0.023162547 -0.26126688 0.55447836) triclinic box = (-7.8200001 -9.0382973 -30.26443) to (7.8200001 9.0382973 30.26443) with tilt (0.023162547 -0.26126688 0.55447836) triclinic box = (-7.8200001 -9.0382973 -30.27196) to (7.8200001 9.0382973 30.27196) with tilt (0.023162547 -0.26126688 0.55447836) triclinic box = (-7.8200001 -9.0382973 -30.27196) to (7.8200001 9.0382973 30.27196) with tilt (0.02316831 -0.26126688 0.55447836) triclinic box = (-7.8200001 -9.0382973 -30.27196) to (7.8200001 9.0382973 30.27196) with tilt (0.02316831 -0.26133189 0.55447836) triclinic box = (-7.8200001 -9.0382973 -30.27196) to (7.8200001 9.0382973 30.27196) with tilt (0.02316831 -0.26133189 0.55461633) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28951569 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032389158 estimated relative force accuracy = 9.7538987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0.28743691 -7.1006441 -52127.905 -52378.864 -33414.097 867.36477 728.26028 -1242.5753 -163.74474 -51446.242 -51693.92 -32977.15 856.02247 718.73701 -1226.3265 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12730 ave 12730 max 12730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714312 ave 714312 max 714312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714312 Ave neighs/atom = 496.05 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 149.00705321198196884 found at scale 0.99850000000000005418 at step number -6 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 -7.7694229506088738901 $(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 -7.7694229506088738901 7.7694229506088738901 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 -7.7694229506088738901 7.7694229506088738901 y final -8.9798406044270908666 $(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 -7.7694229506088738901 7.7694229506088738901 y final -8.9798406044270908666 8.9798406044270908666 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 -7.7694229506088738901 7.7694229506088738901 y final -8.9798406044270908666 8.9798406044270908666 z final -30.076171391242411346 $(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 -7.7694229506088738901 7.7694229506088738901 y final -8.9798406044270908666 8.9798406044270908666 z final -30.076171391242411346 30.076171391242411346 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 -7.7694229506088738901 7.7694229506088738901 y final -8.9798406044270908666 8.9798406044270908666 z final -30.076171391242411346 30.076171391242411346 xy final 0.023018465013232788235 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7694229506088738901 7.7694229506088738901 y final -8.9798406044270908666 8.9798406044270908666 z final -30.076171391242411346 30.076171391242411346 xy final 0.023018465013232788235 xz final -0.25964168373067658679 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7694229506088738901 7.7694229506088738901 y final -8.9798406044270908666 8.9798406044270908666 z final -30.076171391242411346 30.076171391242411346 xy final 0.023018465013232788235 xz final -0.25964168373067658679 yz final 0.55102925548913384013 remap Changing box ... triclinic box = (-7.769423 -9.0382973 -30.27196) to (7.769423 9.0382973 30.27196) with tilt (0.02316831 -0.26133189 0.55461633) triclinic box = (-7.769423 -8.9798406 -30.27196) to (7.769423 8.9798406 30.27196) with tilt (0.02316831 -0.26133189 0.55461633) triclinic box = (-7.769423 -8.9798406 -30.076171) to (7.769423 8.9798406 30.076171) with tilt (0.02316831 -0.26133189 0.55461633) triclinic box = (-7.769423 -8.9798406 -30.076171) to (7.769423 8.9798406 30.076171) with tilt (0.023018465 -0.26133189 0.55461633) triclinic box = (-7.769423 -8.9798406 -30.076171) to (7.769423 8.9798406 30.076171) with tilt (0.023018465 -0.25964168 0.55461633) triclinic box = (-7.769423 -8.9798406 -30.076171) to (7.769423 8.9798406 30.076171) with tilt (0.023018465 -0.25964168 0.55102926) # 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) = 0.28985806 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031792 estimated relative force accuracy = 9.5740665e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14296 0 -7.1039643 -4928.0656 -4044.5285 9425.5382 -0.49639593 -211.59985 484.0244 -163.82131 -4863.6226 -3991.6393 9302.283 -0.48990469 -208.83282 477.69494 14320 0 -7.1040624 -13.887507 -4.4461312 84.548997 22.066977 -171.04885 286.35024 -163.82357 -13.705904 -4.3879904 83.443373 21.778413 -168.81209 282.60572 Loop time of 1.73645 on 1 procs for 24 steps with 1440 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 = -163.82130936914 -163.823572685408 -163.823572685408 Force two-norm initial, final = 2749.3371 31.115838 Force max component initial, final = 2276.7483 20.647552 Final line search alpha, max atom move = 9.4593536e-09 1.953125e-07 Iterations, force evaluations = 24 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71877 | 0.71877 | 0.71877 | 0.0 | 41.39 Bond | 0.29671 | 0.29671 | 0.29671 | 0.0 | 17.09 Kspace | 0.26867 | 0.26867 | 0.26867 | 0.0 | 15.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020515 | 0.0020515 | 0.0020515 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00025621 | 0.00025621 | 0.00025621 | 0.0 | 0.01 Other | | 0.45 | | | 25.92 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730596 ave 730596 max 730596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730596 Ave neighs/atom = 507.35833 Ave special neighs/atom = 10.2 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) = 0.28983902 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031838224 estimated relative force accuracy = 9.5879866e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14320 0.090363873 -7.1040624 -15.669097 -4.6174542 81.938367 22.520744 -170.95235 286.71349 -163.82357 -15.464197 -4.557073 80.866881 22.226246 -168.71685 282.96421 14389 0.00047581287 -7.1041357 -4286.4162 -4380.3001 -595.71747 358.51231 -5.4325056 46.812555 -163.82526 -4230.3638 -4323.0201 -587.92744 353.82414 -5.3614662 46.200399 Loop time of 1.95732 on 1 procs for 69 steps with 1440 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 = -163.82357266033 -163.825262950945 -163.825263003532 Force two-norm initial, final = 64.421196 0.22767435 Force max component initial, final = 2.0838404 0.010972506 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 69 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1054 | 1.1054 | 1.1054 | 0.0 | 56.48 Bond | 0.44565 | 0.44565 | 0.44565 | 0.0 | 22.77 Kspace | 0.40081 | 0.40081 | 0.40081 | 0.0 | 20.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031988 | 0.0031988 | 0.0031988 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002255 | | | 0.12 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12934 ave 12934 max 12934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729516 ave 729516 max 729516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729516 Ave neighs/atom = 506.60833 Ave special neighs/atom = 10.2 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 -7.7619283832344931895 variable xhi_orig string $(xhi) variable xhi_orig string 7.7619283832344931895 variable ylo_orig string $(ylo) variable ylo_orig string -8.9729164699127199611 variable yhi_orig string $(yhi) variable yhi_orig string 8.9729164699127199611 variable zlo_orig string $(zlo) variable zlo_orig string -30.136100715058336874 variable zhi_orig string $(zhi) variable zhi_orig string 30.136100715058336874 variable xy_orig string $(xy) variable xy_orig string 0.021954826964709010795 variable xz_orig string $(xz) variable xz_orig string -0.26191891792559846008 variable yz_orig string $(yz) variable yz_orig string 0.5567867934546066877 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 -7.723118741318320879 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.723118741318320879 7.723118741318320879 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.723118741318320879 7.723118741318320879 y final -8.9280518875631571518 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.723118741318320879 7.723118741318320879 y final -8.9280518875631571518 8.9280518875631571518 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.723118741318320879 7.723118741318320879 y final -8.9280518875631571518 8.9280518875631571518 z final -29.985420211483045705 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.723118741318320879 7.723118741318320879 y final -8.9280518875631571518 8.9280518875631571518 z final -29.985420211483045705 29.985420211483045705 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.723118741318320879 7.723118741318320879 y final -8.9280518875631571518 8.9280518875631571518 z final -29.985420211483045705 29.985420211483045705 xy final 0.021845052829885466122 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.723118741318320879 7.723118741318320879 y final -8.9280518875631571518 8.9280518875631571518 z final -29.985420211483045705 29.985420211483045705 xy final 0.021845052829885466122 xz final -0.2606093233359704775 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.723118741318320879 7.723118741318320879 y final -8.9280518875631571518 8.9280518875631571518 z final -29.985420211483045705 29.985420211483045705 xy final 0.021845052829885466122 xz final -0.2606093233359704775 yz final 0.55400285948733363206 remap Changing box ... triclinic box = (-7.7231187 -8.9729165 -30.136101) to (7.7231187 8.9729165 30.136101) with tilt (0.021954827 -0.26191892 0.55678679) triclinic box = (-7.7231187 -8.9280519 -30.136101) to (7.7231187 8.9280519 30.136101) with tilt (0.021954827 -0.26191892 0.55678679) triclinic box = (-7.7231187 -8.9280519 -29.98542) to (7.7231187 8.9280519 29.98542) with tilt (0.021954827 -0.26191892 0.55678679) triclinic box = (-7.7231187 -8.9280519 -29.98542) to (7.7231187 8.9280519 29.98542) with tilt (0.021845053 -0.26191892 0.55678679) triclinic box = (-7.7231187 -8.9280519 -29.98542) to (7.7231187 8.9280519 29.98542) with tilt (0.021845053 -0.26060932 0.55678679) triclinic box = (-7.7231187 -8.9280519 -29.98542) to (7.7231187 8.9280519 29.98542) with tilt (0.021845053 -0.26060932 0.55400286) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010306 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031384327 estimated relative force accuracy = 9.4512968e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.28720666 -7.1025289 32777.594 33580.392 33024.108 -326.627 -745.5743 1405.3325 -163.78821 32348.97 33141.27 32592.261 -322.35579 -735.82462 1386.9554 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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 | | 9.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 742272 ave 742272 max 742272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 742272 Ave neighs/atom = 515.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 32694.167072458254552 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 -7.7250592234141288728 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7250592234141288728 7.7250592234141288728 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7250592234141288728 7.7250592234141288728 y final -8.9302951166806341377 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7250592234141288728 7.7250592234141288728 y final -8.9302951166806341377 8.9302951166806341377 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7250592234141288728 7.7250592234141288728 y final -8.9302951166806341377 8.9302951166806341377 z final -29.992954236661809375 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7250592234141288728 7.7250592234141288728 y final -8.9302951166806341377 8.9302951166806341377 z final -29.992954236661809375 29.992954236661809375 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7250592234141288728 7.7250592234141288728 y final -8.9302951166806341377 8.9302951166806341377 z final -29.992954236661809375 29.992954236661809375 xy final 0.02185054153662664353 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7250592234141288728 7.7250592234141288728 y final -8.9302951166806341377 8.9302951166806341377 z final -29.992954236661809375 29.992954236661809375 xy final 0.02185054153662664353 xz final -0.26067480306545187663 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7250592234141288728 7.7250592234141288728 y final -8.9302951166806341377 8.9302951166806341377 z final -29.992954236661809375 29.992954236661809375 xy final 0.02185054153662664353 xz final -0.26067480306545187663 yz final 0.55414205618569734035 remap Changing box ... triclinic box = (-7.7250592 -8.9280519 -29.98542) to (7.7250592 8.9280519 29.98542) with tilt (0.021845053 -0.26060932 0.55400286) triclinic box = (-7.7250592 -8.9302951 -29.98542) to (7.7250592 8.9302951 29.98542) with tilt (0.021845053 -0.26060932 0.55400286) triclinic box = (-7.7250592 -8.9302951 -29.992954) to (7.7250592 8.9302951 29.992954) with tilt (0.021845053 -0.26060932 0.55400286) triclinic box = (-7.7250592 -8.9302951 -29.992954) to (7.7250592 8.9302951 29.992954) with tilt (0.021850542 -0.26060932 0.55400286) triclinic box = (-7.7250592 -8.9302951 -29.992954) to (7.7250592 8.9302951 29.992954) with tilt (0.021850542 -0.2606748 0.55400286) triclinic box = (-7.7250592 -8.9302951 -29.992954) to (7.7250592 8.9302951 29.992954) with tilt (0.021850542 -0.2606748 0.55414206) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008984 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031406903 estimated relative force accuracy = 9.4580956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.27287249 -7.1027027 30907.074 31664.669 31327.497 -292.1586 -708.20315 1336.6793 -163.79222 30502.911 31250.598 30917.836 -288.33812 -698.94217 1319.1999 Loop time of 7.52e-07 on 1 procs for 0 steps with 1440 atoms 133.0% 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 | | 7.52e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 742056 ave 742056 max 742056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 742056 Ave neighs/atom = 515.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 30890.448250565019407 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 -7.7269997055099386429 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7269997055099386429 7.7269997055099386429 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7269997055099386429 7.7269997055099386429 y final -8.9325383457981128998 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7269997055099386429 7.7269997055099386429 y final -8.9325383457981128998 8.9325383457981128998 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7269997055099386429 7.7269997055099386429 y final -8.9325383457981128998 8.9325383457981128998 z final -30.000488261840576598 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7269997055099386429 7.7269997055099386429 y final -8.9325383457981128998 8.9325383457981128998 z final -30.000488261840576598 30.000488261840576598 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7269997055099386429 7.7269997055099386429 y final -8.9325383457981128998 8.9325383457981128998 z final -30.000488261840576598 30.000488261840576598 xy final 0.021856030243367820937 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7269997055099386429 7.7269997055099386429 y final -8.9325383457981128998 8.9325383457981128998 z final -30.000488261840576598 30.000488261840576598 xy final 0.021856030243367820937 xz final -0.26074028279493327576 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7269997055099386429 7.7269997055099386429 y final -8.9325383457981128998 8.9325383457981128998 z final -30.000488261840576598 30.000488261840576598 xy final 0.021856030243367820937 xz final -0.26074028279493327576 yz final 0.55428125288406093762 remap Changing box ... triclinic box = (-7.7269997 -8.9302951 -29.992954) to (7.7269997 8.9302951 29.992954) with tilt (0.021850542 -0.2606748 0.55414206) triclinic box = (-7.7269997 -8.9325383 -29.992954) to (7.7269997 8.9325383 29.992954) with tilt (0.021850542 -0.2606748 0.55414206) triclinic box = (-7.7269997 -8.9325383 -30.000488) to (7.7269997 8.9325383 30.000488) with tilt (0.021850542 -0.2606748 0.55414206) triclinic box = (-7.7269997 -8.9325383 -30.000488) to (7.7269997 8.9325383 30.000488) with tilt (0.02185603 -0.2606748 0.55414206) triclinic box = (-7.7269997 -8.9325383 -30.000488) to (7.7269997 8.9325383 30.000488) with tilt (0.02185603 -0.26074028 0.55414206) triclinic box = (-7.7269997 -8.9325383 -30.000488) to (7.7269997 8.9325383 30.000488) with tilt (0.02185603 -0.26074028 0.55428125) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007662 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031429492 estimated relative force accuracy = 9.4648982e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.2585365 -7.1028666 29038.437 29750.852 29632.638 -257.63223 -670.87324 1268.2547 -163.796 28658.709 29361.808 29245.14 -254.26324 -662.1004 1251.67 Loop time of 9.51e-07 on 1 procs for 0 steps with 1440 atoms 105.2% 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 | | 9.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 741324 ave 741324 max 741324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 741324 Ave neighs/atom = 514.80833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 29088.552333458894282 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 -7.7289401876057466367 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7289401876057466367 7.7289401876057466367 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7289401876057466367 7.7289401876057466367 y final -8.934781574915591662 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7289401876057466367 7.7289401876057466367 y final -8.934781574915591662 8.934781574915591662 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7289401876057466367 7.7289401876057466367 y final -8.934781574915591662 8.934781574915591662 z final -30.008022287019340268 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7289401876057466367 7.7289401876057466367 y final -8.934781574915591662 8.934781574915591662 z final -30.008022287019340268 30.008022287019340268 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7289401876057466367 7.7289401876057466367 y final -8.934781574915591662 8.934781574915591662 z final -30.008022287019340268 30.008022287019340268 xy final 0.021861518950108998344 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7289401876057466367 7.7289401876057466367 y final -8.934781574915591662 8.934781574915591662 z final -30.008022287019340268 30.008022287019340268 xy final 0.021861518950108998344 xz final -0.26080576252441467489 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7289401876057466367 7.7289401876057466367 y final -8.934781574915591662 8.934781574915591662 z final -30.008022287019340268 30.008022287019340268 xy final 0.021861518950108998344 xz final -0.26080576252441467489 yz final 0.55442044958242464592 remap Changing box ... triclinic box = (-7.7289402 -8.9325383 -30.000488) to (7.7289402 8.9325383 30.000488) with tilt (0.02185603 -0.26074028 0.55428125) triclinic box = (-7.7289402 -8.9347816 -30.000488) to (7.7289402 8.9347816 30.000488) with tilt (0.02185603 -0.26074028 0.55428125) triclinic box = (-7.7289402 -8.9347816 -30.008022) to (7.7289402 8.9347816 30.008022) with tilt (0.02185603 -0.26074028 0.55428125) triclinic box = (-7.7289402 -8.9347816 -30.008022) to (7.7289402 8.9347816 30.008022) with tilt (0.021861519 -0.26074028 0.55428125) triclinic box = (-7.7289402 -8.9347816 -30.008022) to (7.7289402 8.9347816 30.008022) with tilt (0.021861519 -0.26080576 0.55428125) triclinic box = (-7.7289402 -8.9347816 -30.008022) to (7.7289402 8.9347816 30.008022) with tilt (0.021861519 -0.26080576 0.55442045) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900634 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031452093 estimated relative force accuracy = 9.4717045e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.2442001 -7.1030207 27171.587 27838.917 27939.385 -223.04763 -633.48352 1199.9302 -163.79955 26816.271 27474.875 27574.029 -220.1309 -625.19962 1184.239 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 atoms 252.5% 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 | | 7.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 740388 ave 740388 max 740388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740388 Ave neighs/atom = 514.15833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27288.391694720772648 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 -7.7308806697015555187 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7308806697015555187 7.7308806697015555187 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7308806697015555187 7.7308806697015555187 y final -8.9370248040330686479 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7308806697015555187 7.7308806697015555187 y final -8.9370248040330686479 8.9370248040330686479 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7308806697015555187 7.7308806697015555187 y final -8.9370248040330686479 8.9370248040330686479 z final -30.015556312198103939 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7308806697015555187 7.7308806697015555187 y final -8.9370248040330686479 8.9370248040330686479 z final -30.015556312198103939 30.015556312198103939 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7308806697015555187 7.7308806697015555187 y final -8.9370248040330686479 8.9370248040330686479 z final -30.015556312198103939 30.015556312198103939 xy final 0.021867007656850175751 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7308806697015555187 7.7308806697015555187 y final -8.9370248040330686479 8.9370248040330686479 z final -30.015556312198103939 30.015556312198103939 xy final 0.021867007656850175751 xz final -0.26087124225389607401 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7308806697015555187 7.7308806697015555187 y final -8.9370248040330686479 8.9370248040330686479 z final -30.015556312198103939 30.015556312198103939 xy final 0.021867007656850175751 xz final -0.26087124225389607401 yz final 0.55455964628078824319 remap Changing box ... triclinic box = (-7.7308807 -8.9347816 -30.008022) to (7.7308807 8.9347816 30.008022) with tilt (0.021861519 -0.26080576 0.55442045) triclinic box = (-7.7308807 -8.9370248 -30.008022) to (7.7308807 8.9370248 30.008022) with tilt (0.021861519 -0.26080576 0.55442045) triclinic box = (-7.7308807 -8.9370248 -30.015556) to (7.7308807 8.9370248 30.015556) with tilt (0.021861519 -0.26080576 0.55442045) triclinic box = (-7.7308807 -8.9370248 -30.015556) to (7.7308807 8.9370248 30.015556) with tilt (0.021867008 -0.26080576 0.55442045) triclinic box = (-7.7308807 -8.9370248 -30.015556) to (7.7308807 8.9370248 30.015556) with tilt (0.021867008 -0.26087124 0.55442045) triclinic box = (-7.7308807 -8.9370248 -30.015556) to (7.7308807 8.9370248 30.015556) with tilt (0.021867008 -0.26087124 0.55455965) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005019 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031474707 estimated relative force accuracy = 9.4785145e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.22986233 -7.1031654 25306.447 25928.741 26247.679 -188.62219 -596.24069 1131.5809 -163.80289 24975.521 25589.678 25904.445 -186.15563 -588.44381 1116.7835 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 138.5% 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 | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13108 ave 13108 max 13108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 739968 ave 739968 max 739968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 739968 Ave neighs/atom = 513.86667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25489.881301074859948 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 -7.7328211517973635125 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7328211517973635125 7.7328211517973635125 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7328211517973635125 7.7328211517973635125 y final -8.9392680331505474101 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7328211517973635125 7.7328211517973635125 y final -8.9392680331505474101 8.9392680331505474101 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7328211517973635125 7.7328211517973635125 y final -8.9392680331505474101 8.9392680331505474101 z final -30.023090337376867609 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7328211517973635125 7.7328211517973635125 y final -8.9392680331505474101 8.9392680331505474101 z final -30.023090337376867609 30.023090337376867609 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7328211517973635125 7.7328211517973635125 y final -8.9392680331505474101 8.9392680331505474101 z final -30.023090337376867609 30.023090337376867609 xy final 0.021872496363591349688 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7328211517973635125 7.7328211517973635125 y final -8.9392680331505474101 8.9392680331505474101 z final -30.023090337376867609 30.023090337376867609 xy final 0.021872496363591349688 xz final -0.26093672198337747314 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7328211517973635125 7.7328211517973635125 y final -8.9392680331505474101 8.9392680331505474101 z final -30.023090337376867609 30.023090337376867609 xy final 0.021872496363591349688 xz final -0.26093672198337747314 yz final 0.55469884297915184046 remap Changing box ... triclinic box = (-7.7328212 -8.9370248 -30.015556) to (7.7328212 8.9370248 30.015556) with tilt (0.021867008 -0.26087124 0.55455965) triclinic box = (-7.7328212 -8.939268 -30.015556) to (7.7328212 8.939268 30.015556) with tilt (0.021867008 -0.26087124 0.55455965) triclinic box = (-7.7328212 -8.939268 -30.02309) to (7.7328212 8.939268 30.02309) with tilt (0.021867008 -0.26087124 0.55455965) triclinic box = (-7.7328212 -8.939268 -30.02309) to (7.7328212 8.939268 30.02309) with tilt (0.021872496 -0.26087124 0.55455965) triclinic box = (-7.7328212 -8.939268 -30.02309) to (7.7328212 8.939268 30.02309) with tilt (0.021872496 -0.26093672 0.55455965) triclinic box = (-7.7328212 -8.939268 -30.02309) to (7.7328212 8.939268 30.02309) with tilt (0.021872496 -0.26093672 0.55469884) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003697 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031497333 estimated relative force accuracy = 9.4853283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.21552271 -7.1033002 23443.199 24020.191 24557.548 -154.1656 -559.09206 1063.2794 -163.806 23136.639 23706.086 24236.415 -152.14962 -551.78096 1049.3752 Loop time of 6.41e-07 on 1 procs for 0 steps with 1440 atoms 156.0% 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 | | 6.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13088 ave 13088 max 13088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 739044 ave 739044 max 739044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 739044 Ave neighs/atom = 513.225 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23693.046485949911585 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 -7.7347616338931732827 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7347616338931732827 7.7347616338931732827 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7347616338931732827 7.7347616338931732827 y final -8.9415112622680261723 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7347616338931732827 7.7347616338931732827 y final -8.9415112622680261723 8.9415112622680261723 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7347616338931732827 7.7347616338931732827 y final -8.9415112622680261723 8.9415112622680261723 z final -30.030624362555634832 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7347616338931732827 7.7347616338931732827 y final -8.9415112622680261723 8.9415112622680261723 z final -30.030624362555634832 30.030624362555634832 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7347616338931732827 7.7347616338931732827 y final -8.9415112622680261723 8.9415112622680261723 z final -30.030624362555634832 30.030624362555634832 xy final 0.021877985070332530565 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7347616338931732827 7.7347616338931732827 y final -8.9415112622680261723 8.9415112622680261723 z final -30.030624362555634832 30.030624362555634832 xy final 0.021877985070332530565 xz final -0.26100220171285887227 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7347616338931732827 7.7347616338931732827 y final -8.9415112622680261723 8.9415112622680261723 z final -30.030624362555634832 30.030624362555634832 xy final 0.021877985070332530565 xz final -0.26100220171285887227 yz final 0.55483803967751554875 remap Changing box ... triclinic box = (-7.7347616 -8.939268 -30.02309) to (7.7347616 8.939268 30.02309) with tilt (0.021872496 -0.26093672 0.55469884) triclinic box = (-7.7347616 -8.9415113 -30.02309) to (7.7347616 8.9415113 30.02309) with tilt (0.021872496 -0.26093672 0.55469884) triclinic box = (-7.7347616 -8.9415113 -30.030624) to (7.7347616 8.9415113 30.030624) with tilt (0.021872496 -0.26093672 0.55469884) triclinic box = (-7.7347616 -8.9415113 -30.030624) to (7.7347616 8.9415113 30.030624) with tilt (0.021877985 -0.26093672 0.55469884) triclinic box = (-7.7347616 -8.9415113 -30.030624) to (7.7347616 8.9415113 30.030624) with tilt (0.021877985 -0.2610022 0.55469884) triclinic box = (-7.7347616 -8.9415113 -30.030624) to (7.7347616 8.9415113 30.030624) with tilt (0.021877985 -0.2610022 0.55483804) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002376 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031519972 estimated relative force accuracy = 9.4921459e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.20118168 -7.103425 21581.864 22113.772 22869.143 -119.68945 -521.73759 995.10066 -163.80887 21299.643 21824.596 22570.089 -118.12431 -514.91496 982.08799 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13052 ave 13052 max 13052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 738528 ave 738528 max 738528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738528 Ave neighs/atom = 512.86667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21898.109319618281006 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 -7.7367021159889812765 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7367021159889812765 7.7367021159889812765 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7367021159889812765 7.7367021159889812765 y final -8.9437544913855031581 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7367021159889812765 7.7367021159889812765 y final -8.9437544913855031581 8.9437544913855031581 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7367021159889812765 7.7367021159889812765 y final -8.9437544913855031581 8.9437544913855031581 z final -30.038158387734398502 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7367021159889812765 7.7367021159889812765 y final -8.9437544913855031581 8.9437544913855031581 z final -30.038158387734398502 30.038158387734398502 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7367021159889812765 7.7367021159889812765 y final -8.9437544913855031581 8.9437544913855031581 z final -30.038158387734398502 30.038158387734398502 xy final 0.021883473777073707972 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7367021159889812765 7.7367021159889812765 y final -8.9437544913855031581 8.9437544913855031581 z final -30.038158387734398502 30.038158387734398502 xy final 0.021883473777073707972 xz final -0.2610676814423402714 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7367021159889812765 7.7367021159889812765 y final -8.9437544913855031581 8.9437544913855031581 z final -30.038158387734398502 30.038158387734398502 xy final 0.021883473777073707972 xz final -0.2610676814423402714 yz final 0.55497723637587925705 remap Changing box ... triclinic box = (-7.7367021 -8.9415113 -30.030624) to (7.7367021 8.9415113 30.030624) with tilt (0.021877985 -0.2610022 0.55483804) triclinic box = (-7.7367021 -8.9437545 -30.030624) to (7.7367021 8.9437545 30.030624) with tilt (0.021877985 -0.2610022 0.55483804) triclinic box = (-7.7367021 -8.9437545 -30.038158) to (7.7367021 8.9437545 30.038158) with tilt (0.021877985 -0.2610022 0.55483804) triclinic box = (-7.7367021 -8.9437545 -30.038158) to (7.7367021 8.9437545 30.038158) with tilt (0.021883474 -0.2610022 0.55483804) triclinic box = (-7.7367021 -8.9437545 -30.038158) to (7.7367021 8.9437545 30.038158) with tilt (0.021883474 -0.26106768 0.55483804) triclinic box = (-7.7367021 -8.9437545 -30.038158) to (7.7367021 8.9437545 30.038158) with tilt (0.021883474 -0.26106768 0.55497724) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001055 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031542623 estimated relative force accuracy = 9.4989672e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.18683989 -7.1035401 19722.16 20209.115 21182.396 -85.33262 -484.57188 926.89147 -163.81153 19464.258 19944.846 20905.4 -84.216749 -478.23527 914.77076 Loop time of 6.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13052 ave 13052 max 13052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 737976 ave 737976 max 737976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737976 Ave neighs/atom = 512.48333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20104.834576439501689 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 -7.7386425980847892703 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7386425980847892703 7.7386425980847892703 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7386425980847892703 7.7386425980847892703 y final -8.9459977205029819203 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7386425980847892703 7.7386425980847892703 y final -8.9459977205029819203 8.9459977205029819203 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7386425980847892703 7.7386425980847892703 y final -8.9459977205029819203 8.9459977205029819203 z final -30.045692412913162173 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7386425980847892703 7.7386425980847892703 y final -8.9459977205029819203 8.9459977205029819203 z final -30.045692412913162173 30.045692412913162173 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7386425980847892703 7.7386425980847892703 y final -8.9459977205029819203 8.9459977205029819203 z final -30.045692412913162173 30.045692412913162173 xy final 0.021888962483814885379 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7386425980847892703 7.7386425980847892703 y final -8.9459977205029819203 8.9459977205029819203 z final -30.045692412913162173 30.045692412913162173 xy final 0.021888962483814885379 xz final -0.26113316117182167053 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7386425980847892703 7.7386425980847892703 y final -8.9459977205029819203 8.9459977205029819203 z final -30.045692412913162173 30.045692412913162173 xy final 0.021888962483814885379 xz final -0.26113316117182167053 yz final 0.55511643307424285432 remap Changing box ... triclinic box = (-7.7386426 -8.9437545 -30.038158) to (7.7386426 8.9437545 30.038158) with tilt (0.021883474 -0.26106768 0.55497724) triclinic box = (-7.7386426 -8.9459977 -30.038158) to (7.7386426 8.9459977 30.038158) with tilt (0.021883474 -0.26106768 0.55497724) triclinic box = (-7.7386426 -8.9459977 -30.045692) to (7.7386426 8.9459977 30.045692) with tilt (0.021883474 -0.26106768 0.55497724) triclinic box = (-7.7386426 -8.9459977 -30.045692) to (7.7386426 8.9459977 30.045692) with tilt (0.021888962 -0.26106768 0.55497724) triclinic box = (-7.7386426 -8.9459977 -30.045692) to (7.7386426 8.9459977 30.045692) with tilt (0.021888962 -0.26113316 0.55497724) triclinic box = (-7.7386426 -8.9459977 -30.045692) to (7.7386426 8.9459977 30.045692) with tilt (0.021888962 -0.26113316 0.55511643) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999735 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031565287 estimated relative force accuracy = 9.5057923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.17249633 -7.1036444 17864.745 18307.005 19497.324 -50.473213 -447.48662 858.94448 -163.81393 17631.132 18067.609 19242.363 -49.813188 -441.63496 847.71229 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 127.9% 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 | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13052 ave 13052 max 13052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 737268 ave 737268 max 737268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737268 Ave neighs/atom = 511.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18313.701299582127831 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 -7.7405830801805981523 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7405830801805981523 7.7405830801805981523 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7405830801805981523 7.7405830801805981523 y final -8.9482409496204589061 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7405830801805981523 7.7405830801805981523 y final -8.9482409496204589061 8.9482409496204589061 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7405830801805981523 7.7405830801805981523 y final -8.9482409496204589061 8.9482409496204589061 z final -30.053226438091925843 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7405830801805981523 7.7405830801805981523 y final -8.9482409496204589061 8.9482409496204589061 z final -30.053226438091925843 30.053226438091925843 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7405830801805981523 7.7405830801805981523 y final -8.9482409496204589061 8.9482409496204589061 z final -30.053226438091925843 30.053226438091925843 xy final 0.021894451190556059317 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7405830801805981523 7.7405830801805981523 y final -8.9482409496204589061 8.9482409496204589061 z final -30.053226438091925843 30.053226438091925843 xy final 0.021894451190556059317 xz final -0.26119864090130306966 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7405830801805981523 7.7405830801805981523 y final -8.9482409496204589061 8.9482409496204589061 z final -30.053226438091925843 30.053226438091925843 xy final 0.021894451190556059317 xz final -0.26119864090130306966 yz final 0.55525562977260645159 remap Changing box ... triclinic box = (-7.7405831 -8.9459977 -30.045692) to (7.7405831 8.9459977 30.045692) with tilt (0.021888962 -0.26113316 0.55511643) triclinic box = (-7.7405831 -8.9482409 -30.045692) to (7.7405831 8.9482409 30.045692) with tilt (0.021888962 -0.26113316 0.55511643) triclinic box = (-7.7405831 -8.9482409 -30.053226) to (7.7405831 8.9482409 30.053226) with tilt (0.021888962 -0.26113316 0.55511643) triclinic box = (-7.7405831 -8.9482409 -30.053226) to (7.7405831 8.9482409 30.053226) with tilt (0.021894451 -0.26113316 0.55511643) triclinic box = (-7.7405831 -8.9482409 -30.053226) to (7.7405831 8.9482409 30.053226) with tilt (0.021894451 -0.26119864 0.55511643) triclinic box = (-7.7405831 -8.9482409 -30.053226) to (7.7405831 8.9482409 30.053226) with tilt (0.021894451 -0.26119864 0.55525563) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998414 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031587963 estimated relative force accuracy = 9.5126211e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.15815155 -7.1037392 16008.84 16406.059 17813.809 -16.00671 -410.43064 790.89842 -163.81612 15799.497 16191.521 17580.862 -15.797394 -405.06355 780.55605 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 142.7% 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 | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13052 ave 13052 max 13052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736572 ave 736572 max 736572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736572 Ave neighs/atom = 511.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16523.96025398621714 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 -7.7425235622764070342 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7425235622764070342 7.7425235622764070342 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7425235622764070342 7.7425235622764070342 y final -8.9504841787379394447 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7425235622764070342 7.7425235622764070342 y final -8.9504841787379394447 8.9504841787379394447 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7425235622764070342 7.7425235622764070342 y final -8.9504841787379394447 8.9504841787379394447 z final -30.060760463270693066 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7425235622764070342 7.7425235622764070342 y final -8.9504841787379394447 8.9504841787379394447 z final -30.060760463270693066 30.060760463270693066 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7425235622764070342 7.7425235622764070342 y final -8.9504841787379394447 8.9504841787379394447 z final -30.060760463270693066 30.060760463270693066 xy final 0.021899939897297240193 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7425235622764070342 7.7425235622764070342 y final -8.9504841787379394447 8.9504841787379394447 z final -30.060760463270693066 30.060760463270693066 xy final 0.021899939897297240193 xz final -0.26126412063078446879 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7425235622764070342 7.7425235622764070342 y final -8.9504841787379394447 8.9504841787379394447 z final -30.060760463270693066 30.060760463270693066 xy final 0.021899939897297240193 xz final -0.26126412063078446879 yz final 0.55539482647097015988 remap Changing box ... triclinic box = (-7.7425236 -8.9482409 -30.053226) to (7.7425236 8.9482409 30.053226) with tilt (0.021894451 -0.26119864 0.55525563) triclinic box = (-7.7425236 -8.9504842 -30.053226) to (7.7425236 8.9504842 30.053226) with tilt (0.021894451 -0.26119864 0.55525563) triclinic box = (-7.7425236 -8.9504842 -30.06076) to (7.7425236 8.9504842 30.06076) with tilt (0.021894451 -0.26119864 0.55525563) triclinic box = (-7.7425236 -8.9504842 -30.06076) to (7.7425236 8.9504842 30.06076) with tilt (0.02189994 -0.26119864 0.55525563) triclinic box = (-7.7425236 -8.9504842 -30.06076) to (7.7425236 8.9504842 30.06076) with tilt (0.02189994 -0.26126412 0.55525563) triclinic box = (-7.7425236 -8.9504842 -30.06076) to (7.7425236 8.9504842 30.06076) with tilt (0.02189994 -0.26126412 0.55539483) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997094 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031610651 estimated relative force accuracy = 9.5194537e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.14380535 -7.1038239 14155.286 14507.773 16132.007 18.770688 -373.38615 723.06348 -163.81807 13970.181 14318.059 15921.053 18.525228 -368.50348 713.60817 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13052 ave 13052 max 13052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736044 ave 736044 max 736044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736044 Ave neighs/atom = 511.14167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14736.430958853159609 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 -7.7444640443722159162 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7444640443722159162 7.7444640443722159162 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7444640443722159162 7.7444640443722159162 y final -8.9527274078554164305 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7444640443722159162 7.7444640443722159162 y final -8.9527274078554164305 8.9527274078554164305 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7444640443722159162 7.7444640443722159162 y final -8.9527274078554164305 8.9527274078554164305 z final -30.068294488449456736 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7444640443722159162 7.7444640443722159162 y final -8.9527274078554164305 8.9527274078554164305 z final -30.068294488449456736 30.068294488449456736 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7444640443722159162 7.7444640443722159162 y final -8.9527274078554164305 8.9527274078554164305 z final -30.068294488449456736 30.068294488449456736 xy final 0.0219054286040384176 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7444640443722159162 7.7444640443722159162 y final -8.9527274078554164305 8.9527274078554164305 z final -30.068294488449456736 30.068294488449456736 xy final 0.0219054286040384176 xz final -0.26132960036026586792 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7444640443722159162 7.7444640443722159162 y final -8.9527274078554164305 8.9527274078554164305 z final -30.068294488449456736 30.068294488449456736 xy final 0.0219054286040384176 xz final -0.26132960036026586792 yz final 0.55553402316933386818 remap Changing box ... triclinic box = (-7.744464 -8.9504842 -30.06076) to (7.744464 8.9504842 30.06076) with tilt (0.02189994 -0.26126412 0.55539483) triclinic box = (-7.744464 -8.9527274 -30.06076) to (7.744464 8.9527274 30.06076) with tilt (0.02189994 -0.26126412 0.55539483) triclinic box = (-7.744464 -8.9527274 -30.068294) to (7.744464 8.9527274 30.068294) with tilt (0.02189994 -0.26126412 0.55539483) triclinic box = (-7.744464 -8.9527274 -30.068294) to (7.744464 8.9527274 30.068294) with tilt (0.021905429 -0.26126412 0.55539483) triclinic box = (-7.744464 -8.9527274 -30.068294) to (7.744464 8.9527274 30.068294) with tilt (0.021905429 -0.2613296 0.55539483) triclinic box = (-7.744464 -8.9527274 -30.068294) to (7.744464 8.9527274 30.068294) with tilt (0.021905429 -0.2613296 0.55553402) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995774 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031633352 estimated relative force accuracy = 9.5262901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.12945829 -7.1038996 12302.924 12610.553 14451.886 53.079379 -336.45536 655.21559 -163.81982 12142.042 12445.648 14262.902 52.385274 -332.05563 646.64751 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 atoms 201.6% 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 | | 9.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735828 ave 735828 max 735828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735828 Ave neighs/atom = 510.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12950.197494582056606 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 -7.74640452646802391 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.74640452646802391 7.74640452646802391 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.74640452646802391 7.74640452646802391 y final -8.9549706369728951927 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.74640452646802391 7.74640452646802391 y final -8.9549706369728951927 8.9549706369728951927 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.74640452646802391 7.74640452646802391 y final -8.9549706369728951927 8.9549706369728951927 z final -30.075828513628220406 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.74640452646802391 7.74640452646802391 y final -8.9549706369728951927 8.9549706369728951927 z final -30.075828513628220406 30.075828513628220406 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.74640452646802391 7.74640452646802391 y final -8.9549706369728951927 8.9549706369728951927 z final -30.075828513628220406 30.075828513628220406 xy final 0.021910917310779591538 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.74640452646802391 7.74640452646802391 y final -8.9549706369728951927 8.9549706369728951927 z final -30.075828513628220406 30.075828513628220406 xy final 0.021910917310779591538 xz final -0.26139508008974726705 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.74640452646802391 7.74640452646802391 y final -8.9549706369728951927 8.9549706369728951927 z final -30.075828513628220406 30.075828513628220406 xy final 0.021910917310779591538 xz final -0.26139508008974726705 yz final 0.55567321986769746545 remap Changing box ... triclinic box = (-7.7464045 -8.9527274 -30.068294) to (7.7464045 8.9527274 30.068294) with tilt (0.021905429 -0.2613296 0.55553402) triclinic box = (-7.7464045 -8.9549706 -30.068294) to (7.7464045 8.9549706 30.068294) with tilt (0.021905429 -0.2613296 0.55553402) triclinic box = (-7.7464045 -8.9549706 -30.075829) to (7.7464045 8.9549706 30.075829) with tilt (0.021905429 -0.2613296 0.55553402) triclinic box = (-7.7464045 -8.9549706 -30.075829) to (7.7464045 8.9549706 30.075829) with tilt (0.021910917 -0.2613296 0.55553402) triclinic box = (-7.7464045 -8.9549706 -30.075829) to (7.7464045 8.9549706 30.075829) with tilt (0.021910917 -0.26139508 0.55553402) triclinic box = (-7.7464045 -8.9549706 -30.075829) to (7.7464045 8.9549706 30.075829) with tilt (0.021910917 -0.26139508 0.55567322) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994454 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031656066 estimated relative force accuracy = 9.5331302e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.11511118 -7.1039646 10452.366 10715.729 12773.63 87.055517 -299.52841 587.40888 -163.82132 10315.683 10575.603 12606.592 85.917116 -295.61156 579.7275 Loop time of 6.41e-07 on 1 procs for 0 steps with 1440 atoms 312.0% 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 | | 6.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13018 ave 13018 max 13018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734964 ave 734964 max 734964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734964 Ave neighs/atom = 510.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11165.959343706806976 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 -7.748345008563832792 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.748345008563832792 7.748345008563832792 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.748345008563832792 7.748345008563832792 y final -8.9572138660903721785 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.748345008563832792 7.748345008563832792 y final -8.9572138660903721785 8.9572138660903721785 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.748345008563832792 7.748345008563832792 y final -8.9572138660903721785 8.9572138660903721785 z final -30.083362538806984077 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.748345008563832792 7.748345008563832792 y final -8.9572138660903721785 8.9572138660903721785 z final -30.083362538806984077 30.083362538806984077 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.748345008563832792 7.748345008563832792 y final -8.9572138660903721785 8.9572138660903721785 z final -30.083362538806984077 30.083362538806984077 xy final 0.021916406017520768945 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.748345008563832792 7.748345008563832792 y final -8.9572138660903721785 8.9572138660903721785 z final -30.083362538806984077 30.083362538806984077 xy final 0.021916406017520768945 xz final -0.26146055981922866618 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.748345008563832792 7.748345008563832792 y final -8.9572138660903721785 8.9572138660903721785 z final -30.083362538806984077 30.083362538806984077 xy final 0.021916406017520768945 xz final -0.26146055981922866618 yz final 0.55581241656606106272 remap Changing box ... triclinic box = (-7.748345 -8.9549706 -30.075829) to (7.748345 8.9549706 30.075829) with tilt (0.021910917 -0.26139508 0.55567322) triclinic box = (-7.748345 -8.9572139 -30.075829) to (7.748345 8.9572139 30.075829) with tilt (0.021910917 -0.26139508 0.55567322) triclinic box = (-7.748345 -8.9572139 -30.083363) to (7.748345 8.9572139 30.083363) with tilt (0.021910917 -0.26139508 0.55567322) triclinic box = (-7.748345 -8.9572139 -30.083363) to (7.748345 8.9572139 30.083363) with tilt (0.021916406 -0.26139508 0.55567322) triclinic box = (-7.748345 -8.9572139 -30.083363) to (7.748345 8.9572139 30.083363) with tilt (0.021916406 -0.26146056 0.55567322) triclinic box = (-7.748345 -8.9572139 -30.083363) to (7.748345 8.9572139 30.083363) with tilt (0.021916406 -0.26146056 0.55581242) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993134 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031678792 estimated relative force accuracy = 9.5399741e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.10076065 -7.1040205 8603.631 8822.2043 11096.743 121.06544 -262.58515 519.56504 -163.82261 8491.1237 8706.8387 10951.634 119.4823 -259.15139 512.77083 Loop time of 7.62e-07 on 1 procs for 0 steps with 1440 atoms 262.5% 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 | | 7.62e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13018 ave 13018 max 13018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734772 ave 734772 max 734772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734772 Ave neighs/atom = 510.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9383.1988627169776009 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 -7.750285490659641674 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.750285490659641674 7.750285490659641674 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.750285490659641674 7.750285490659641674 y final -8.9594570952078509407 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.750285490659641674 7.750285490659641674 y final -8.9594570952078509407 8.9594570952078509407 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.750285490659641674 7.750285490659641674 y final -8.9594570952078509407 8.9594570952078509407 z final -30.0908965639857513 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.750285490659641674 7.750285490659641674 y final -8.9594570952078509407 8.9594570952078509407 z final -30.0908965639857513 30.0908965639857513 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.750285490659641674 7.750285490659641674 y final -8.9594570952078509407 8.9594570952078509407 z final -30.0908965639857513 30.0908965639857513 xy final 0.021921894724261949822 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.750285490659641674 7.750285490659641674 y final -8.9594570952078509407 8.9594570952078509407 z final -30.0908965639857513 30.0908965639857513 xy final 0.021921894724261949822 xz final -0.26152603954871006531 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.750285490659641674 7.750285490659641674 y final -8.9594570952078509407 8.9594570952078509407 z final -30.0908965639857513 30.0908965639857513 xy final 0.021921894724261949822 xz final -0.26152603954871006531 yz final 0.55595161326442477101 remap Changing box ... triclinic box = (-7.7502855 -8.9572139 -30.083363) to (7.7502855 8.9572139 30.083363) with tilt (0.021916406 -0.26146056 0.55581242) triclinic box = (-7.7502855 -8.9594571 -30.083363) to (7.7502855 8.9594571 30.083363) with tilt (0.021916406 -0.26146056 0.55581242) triclinic box = (-7.7502855 -8.9594571 -30.090897) to (7.7502855 8.9594571 30.090897) with tilt (0.021916406 -0.26146056 0.55581242) triclinic box = (-7.7502855 -8.9594571 -30.090897) to (7.7502855 8.9594571 30.090897) with tilt (0.021921895 -0.26146056 0.55581242) triclinic box = (-7.7502855 -8.9594571 -30.090897) to (7.7502855 8.9594571 30.090897) with tilt (0.021921895 -0.26152604 0.55581242) triclinic box = (-7.7502855 -8.9594571 -30.090897) to (7.7502855 8.9594571 30.090897) with tilt (0.021921895 -0.26152604 0.55595161) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991815 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003170153 estimated relative force accuracy = 9.5468217e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.086410693 -7.1040653 6757.65 6930.9784 9421.617 155.00853 -225.76648 451.85438 -163.82364 6669.282 6840.3438 9298.413 152.98153 -222.81419 445.9456 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 391.4% 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 | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13018 ave 13018 max 13018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734028 ave 734028 max 734028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734028 Ave neighs/atom = 509.74167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7602.6796160333578882 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 -7.752225972755450556 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.752225972755450556 7.752225972755450556 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.752225972755450556 7.752225972755450556 y final -8.9617003243253297029 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.752225972755450556 7.752225972755450556 y final -8.9617003243253297029 8.9617003243253297029 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.752225972755450556 7.752225972755450556 y final -8.9617003243253297029 8.9617003243253297029 z final -30.09843058916451497 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.752225972755450556 7.752225972755450556 y final -8.9617003243253297029 8.9617003243253297029 z final -30.09843058916451497 30.09843058916451497 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.752225972755450556 7.752225972755450556 y final -8.9617003243253297029 8.9617003243253297029 z final -30.09843058916451497 30.09843058916451497 xy final 0.021927383431003123759 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.752225972755450556 7.752225972755450556 y final -8.9617003243253297029 8.9617003243253297029 z final -30.09843058916451497 30.09843058916451497 xy final 0.021927383431003123759 xz final -0.26159151927819146444 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.752225972755450556 7.752225972755450556 y final -8.9617003243253297029 8.9617003243253297029 z final -30.09843058916451497 30.09843058916451497 xy final 0.021927383431003123759 xz final -0.26159151927819146444 yz final 0.5560908099627884793 remap Changing box ... triclinic box = (-7.752226 -8.9594571 -30.090897) to (7.752226 8.9594571 30.090897) with tilt (0.021921895 -0.26152604 0.55595161) triclinic box = (-7.752226 -8.9617003 -30.090897) to (7.752226 8.9617003 30.090897) with tilt (0.021921895 -0.26152604 0.55595161) triclinic box = (-7.752226 -8.9617003 -30.098431) to (7.752226 8.9617003 30.098431) with tilt (0.021921895 -0.26152604 0.55595161) triclinic box = (-7.752226 -8.9617003 -30.098431) to (7.752226 8.9617003 30.098431) with tilt (0.021927383 -0.26152604 0.55595161) triclinic box = (-7.752226 -8.9617003 -30.098431) to (7.752226 8.9617003 30.098431) with tilt (0.021927383 -0.26159152 0.55595161) triclinic box = (-7.752226 -8.9617003 -30.098431) to (7.752226 8.9617003 30.098431) with tilt (0.021927383 -0.26159152 0.55609081) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990495 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031724281 estimated relative force accuracy = 9.5536731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.072058966 -7.1041024 4912.1924 5040.9118 7747.9565 189.06144 -188.97066 384.3299 -163.82449 4847.957 4974.9931 7646.6386 186.58913 -186.49955 379.30413 Loop time of 5e-07 on 1 procs for 0 steps with 1440 atoms 400.0% 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733428 ave 733428 max 733428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733428 Ave neighs/atom = 509.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5823.1962193993986148 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 -7.7541664548512585498 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7541664548512585498 7.7541664548512585498 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7541664548512585498 7.7541664548512585498 y final -8.9639435534428066887 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7541664548512585498 7.7541664548512585498 y final -8.9639435534428066887 8.9639435534428066887 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7541664548512585498 7.7541664548512585498 y final -8.9639435534428066887 8.9639435534428066887 z final -30.10596461434327864 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7541664548512585498 7.7541664548512585498 y final -8.9639435534428066887 8.9639435534428066887 z final -30.10596461434327864 30.10596461434327864 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7541664548512585498 7.7541664548512585498 y final -8.9639435534428066887 8.9639435534428066887 z final -30.10596461434327864 30.10596461434327864 xy final 0.021932872137744301166 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7541664548512585498 7.7541664548512585498 y final -8.9639435534428066887 8.9639435534428066887 z final -30.10596461434327864 30.10596461434327864 xy final 0.021932872137744301166 xz final -0.26165699900767286357 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7541664548512585498 7.7541664548512585498 y final -8.9639435534428066887 8.9639435534428066887 z final -30.10596461434327864 30.10596461434327864 xy final 0.021932872137744301166 xz final -0.26165699900767286357 yz final 0.55623000666115207657 remap Changing box ... triclinic box = (-7.7541665 -8.9617003 -30.098431) to (7.7541665 8.9617003 30.098431) with tilt (0.021927383 -0.26159152 0.55609081) triclinic box = (-7.7541665 -8.9639436 -30.098431) to (7.7541665 8.9639436 30.098431) with tilt (0.021927383 -0.26159152 0.55609081) triclinic box = (-7.7541665 -8.9639436 -30.105965) to (7.7541665 8.9639436 30.105965) with tilt (0.021927383 -0.26159152 0.55609081) triclinic box = (-7.7541665 -8.9639436 -30.105965) to (7.7541665 8.9639436 30.105965) with tilt (0.021932872 -0.26159152 0.55609081) triclinic box = (-7.7541665 -8.9639436 -30.105965) to (7.7541665 8.9639436 30.105965) with tilt (0.021932872 -0.261657 0.55609081) triclinic box = (-7.7541665 -8.9639436 -30.105965) to (7.7541665 8.9639436 30.105965) with tilt (0.021932872 -0.261657 0.55623001) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989176 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031747045 estimated relative force accuracy = 9.5605283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.057705849 -7.1041282 3069.6116 3152.8694 6076.1277 223.2668 -152.14802 316.71803 -163.82509 3029.4711 3111.6401 5996.6718 220.3472 -150.15842 312.57639 Loop time of 9.01e-07 on 1 procs for 0 steps with 1440 atoms 111.0% 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 | | 9.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12970 ave 12970 max 12970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731892 ave 731892 max 731892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731892 Ave neighs/atom = 508.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4045.9276533139645835 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 -7.7561069369470674317 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7561069369470674317 7.7561069369470674317 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7561069369470674317 7.7561069369470674317 y final -8.9661867825602854509 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7561069369470674317 7.7561069369470674317 y final -8.9661867825602854509 8.9661867825602854509 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7561069369470674317 7.7561069369470674317 y final -8.9661867825602854509 8.9661867825602854509 z final -30.113498639522042311 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7561069369470674317 7.7561069369470674317 y final -8.9661867825602854509 8.9661867825602854509 z final -30.113498639522042311 30.113498639522042311 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7561069369470674317 7.7561069369470674317 y final -8.9661867825602854509 8.9661867825602854509 z final -30.113498639522042311 30.113498639522042311 xy final 0.021938360844485478574 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7561069369470674317 7.7561069369470674317 y final -8.9661867825602854509 8.9661867825602854509 z final -30.113498639522042311 30.113498639522042311 xy final 0.021938360844485478574 xz final -0.2617224787371542627 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7561069369470674317 7.7561069369470674317 y final -8.9661867825602854509 8.9661867825602854509 z final -30.113498639522042311 30.113498639522042311 xy final 0.021938360844485478574 xz final -0.2617224787371542627 yz final 0.55636920335951567385 remap Changing box ... triclinic box = (-7.7561069 -8.9639436 -30.105965) to (7.7561069 8.9639436 30.105965) with tilt (0.021932872 -0.261657 0.55623001) triclinic box = (-7.7561069 -8.9661868 -30.105965) to (7.7561069 8.9661868 30.105965) with tilt (0.021932872 -0.261657 0.55623001) triclinic box = (-7.7561069 -8.9661868 -30.113499) to (7.7561069 8.9661868 30.113499) with tilt (0.021932872 -0.261657 0.55623001) triclinic box = (-7.7561069 -8.9661868 -30.113499) to (7.7561069 8.9661868 30.113499) with tilt (0.021938361 -0.261657 0.55623001) triclinic box = (-7.7561069 -8.9661868 -30.113499) to (7.7561069 8.9661868 30.113499) with tilt (0.021938361 -0.26172248 0.55623001) triclinic box = (-7.7561069 -8.9661868 -30.113499) to (7.7561069 8.9661868 30.113499) with tilt (0.021938361 -0.26172248 0.5563692) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987857 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031769821 estimated relative force accuracy = 9.5673872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.043348657 -7.104145 1227.8769 1266.6828 4405.7662 257.33873 -115.52073 249.18298 -163.82548 1211.8203 1250.1187 4348.1531 253.97358 -114.01009 245.92448 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% 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 | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731508 ave 731508 max 731508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731508 Ave neighs/atom = 507.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2270.0307077594579823 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 -7.7580474190428763137 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7580474190428763137 7.7580474190428763137 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7580474190428763137 7.7580474190428763137 y final -8.9684300116777642131 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7580474190428763137 7.7580474190428763137 y final -8.9684300116777642131 8.9684300116777642131 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7580474190428763137 7.7580474190428763137 y final -8.9684300116777642131 8.9684300116777642131 z final -30.121032664700809534 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7580474190428763137 7.7580474190428763137 y final -8.9684300116777642131 8.9684300116777642131 z final -30.121032664700809534 30.121032664700809534 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7580474190428763137 7.7580474190428763137 y final -8.9684300116777642131 8.9684300116777642131 z final -30.121032664700809534 30.121032664700809534 xy final 0.021943849551226655981 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7580474190428763137 7.7580474190428763137 y final -8.9684300116777642131 8.9684300116777642131 z final -30.121032664700809534 30.121032664700809534 xy final 0.021943849551226655981 xz final -0.26178795846663566182 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7580474190428763137 7.7580474190428763137 y final -8.9684300116777642131 8.9684300116777642131 z final -30.121032664700809534 30.121032664700809534 xy final 0.021943849551226655981 xz final -0.26178795846663566182 yz final 0.55650840005787938214 remap Changing box ... triclinic box = (-7.7580474 -8.9661868 -30.113499) to (7.7580474 8.9661868 30.113499) with tilt (0.021938361 -0.26172248 0.5563692) triclinic box = (-7.7580474 -8.96843 -30.113499) to (7.7580474 8.96843 30.113499) with tilt (0.021938361 -0.26172248 0.5563692) triclinic box = (-7.7580474 -8.96843 -30.121033) to (7.7580474 8.96843 30.121033) with tilt (0.021938361 -0.26172248 0.5563692) triclinic box = (-7.7580474 -8.96843 -30.121033) to (7.7580474 8.96843 30.121033) with tilt (0.02194385 -0.26172248 0.5563692) triclinic box = (-7.7580474 -8.96843 -30.121033) to (7.7580474 8.96843 30.121033) with tilt (0.02194385 -0.26178796 0.5563692) triclinic box = (-7.7580474 -8.96843 -30.121033) to (7.7580474 8.96843 30.121033) with tilt (0.02194385 -0.26178796 0.5565084) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986539 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031792609 estimated relative force accuracy = 9.5742499e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.028992758 -7.1041509 -611.60001 -616.6891 2737.0675 290.6142 -78.644048 181.54402 -163.82561 -603.60228 -608.62482 2701.2756 286.81391 -77.615641 179.17002 Loop time of 6.42e-07 on 1 procs for 0 steps with 1440 atoms 311.5% 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 | | 6.42e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730824 ave 730824 max 730824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730824 Ave neighs/atom = 507.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 496.34949526885611704 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 -7.7599879011386851957 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7599879011386851957 7.7599879011386851957 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7599879011386851957 7.7599879011386851957 y final -8.970673240795241199 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7599879011386851957 7.7599879011386851957 y final -8.970673240795241199 8.970673240795241199 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7599879011386851957 7.7599879011386851957 y final -8.970673240795241199 8.970673240795241199 z final -30.128566689879573204 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7599879011386851957 7.7599879011386851957 y final -8.970673240795241199 8.970673240795241199 z final -30.128566689879573204 30.128566689879573204 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7599879011386851957 7.7599879011386851957 y final -8.970673240795241199 8.970673240795241199 z final -30.128566689879573204 30.128566689879573204 xy final 0.021949338257967833388 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7599879011386851957 7.7599879011386851957 y final -8.970673240795241199 8.970673240795241199 z final -30.128566689879573204 30.128566689879573204 xy final 0.021949338257967833388 xz final -0.26185343819611706095 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7599879011386851957 7.7599879011386851957 y final -8.970673240795241199 8.970673240795241199 z final -30.128566689879573204 30.128566689879573204 xy final 0.021949338257967833388 xz final -0.26185343819611706095 yz final 0.55664759675624309043 remap Changing box ... triclinic box = (-7.7599879 -8.96843 -30.121033) to (7.7599879 8.96843 30.121033) with tilt (0.02194385 -0.26178796 0.5565084) triclinic box = (-7.7599879 -8.9706732 -30.121033) to (7.7599879 8.9706732 30.121033) with tilt (0.02194385 -0.26178796 0.5565084) triclinic box = (-7.7599879 -8.9706732 -30.128567) to (7.7599879 8.9706732 30.128567) with tilt (0.02194385 -0.26178796 0.5565084) triclinic box = (-7.7599879 -8.9706732 -30.128567) to (7.7599879 8.9706732 30.128567) with tilt (0.021949338 -0.26178796 0.5565084) triclinic box = (-7.7599879 -8.9706732 -30.128567) to (7.7599879 8.9706732 30.128567) with tilt (0.021949338 -0.26185344 0.5565084) triclinic box = (-7.7599879 -8.9706732 -30.128567) to (7.7599879 8.9706732 30.128567) with tilt (0.021949338 -0.26185344 0.5566476) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898522 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003181541 estimated relative force accuracy = 9.5811163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.01463604 -7.1041483 -2449.8356 -2499.4126 1069.9444 324.66566 -42.120052 114.14014 -163.82555 -2417.7998 -2466.7285 1055.953 320.42009 -41.569259 112.64756 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 atoms 293.7% 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 | | 6.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729972 ave 729972 max 729972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729972 Ave neighs/atom = 506.925 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619283832344931895 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619283832344931895 7.7619283832344931895 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619283832344931895 7.7619283832344931895 y final -8.9729164699127199611 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619283832344931895 7.7619283832344931895 y final -8.9729164699127199611 8.9729164699127199611 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619283832344931895 7.7619283832344931895 y final -8.9729164699127199611 8.9729164699127199611 z final -30.136100715058336874 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619283832344931895 7.7619283832344931895 y final -8.9729164699127199611 8.9729164699127199611 z final -30.136100715058336874 30.136100715058336874 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619283832344931895 7.7619283832344931895 y final -8.9729164699127199611 8.9729164699127199611 z final -30.136100715058336874 30.136100715058336874 xy final 0.021954826964709010795 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619283832344931895 7.7619283832344931895 y final -8.9729164699127199611 8.9729164699127199611 z final -30.136100715058336874 30.136100715058336874 xy final 0.021954826964709010795 xz final -0.26191891792559846008 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619283832344931895 7.7619283832344931895 y final -8.9729164699127199611 8.9729164699127199611 z final -30.136100715058336874 30.136100715058336874 xy final 0.021954826964709010795 xz final -0.26191891792559846008 yz final 0.5567867934546066877 remap Changing box ... triclinic box = (-7.7619284 -8.9706732 -30.128567) to (7.7619284 8.9706732 30.128567) with tilt (0.021949338 -0.26185344 0.5566476) triclinic box = (-7.7619284 -8.9729165 -30.128567) to (7.7619284 8.9729165 30.128567) with tilt (0.021949338 -0.26185344 0.5566476) triclinic box = (-7.7619284 -8.9729165 -30.136101) to (7.7619284 8.9729165 30.136101) with tilt (0.021949338 -0.26185344 0.5566476) triclinic box = (-7.7619284 -8.9729165 -30.136101) to (7.7619284 8.9729165 30.136101) with tilt (0.021954827 -0.26185344 0.5566476) triclinic box = (-7.7619284 -8.9729165 -30.136101) to (7.7619284 8.9729165 30.136101) with tilt (0.021954827 -0.26191892 0.5566476) triclinic box = (-7.7619284 -8.9729165 -30.136101) to (7.7619284 8.9729165 30.136101) with tilt (0.021954827 -0.26191892 0.55678679) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28983902 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031838224 estimated relative force accuracy = 9.5879866e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.00047581287 -7.1041357 -4286.4162 -4380.3001 -595.71747 358.51231 -5.4325056 46.812555 -163.82526 -4230.3638 -4323.0201 -587.92744 353.82414 -5.3614662 46.200399 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 atoms 219.3% 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 | | 9.12e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12934 ave 12934 max 12934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729444 ave 729444 max 729444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729444 Ave neighs/atom = 506.55833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638688653303020715 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638688653303020715 7.7638688653303020715 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638688653303020715 7.7638688653303020715 y final -8.9751596990301987233 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638688653303020715 7.7638688653303020715 y final -8.9751596990301987233 8.9751596990301987233 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638688653303020715 7.7638688653303020715 y final -8.9751596990301987233 8.9751596990301987233 z final -30.143634740237104097 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638688653303020715 7.7638688653303020715 y final -8.9751596990301987233 8.9751596990301987233 z final -30.143634740237104097 30.143634740237104097 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638688653303020715 7.7638688653303020715 y final -8.9751596990301987233 8.9751596990301987233 z final -30.143634740237104097 30.143634740237104097 xy final 0.021960315671450188202 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638688653303020715 7.7638688653303020715 y final -8.9751596990301987233 8.9751596990301987233 z final -30.143634740237104097 30.143634740237104097 xy final 0.021960315671450188202 xz final -0.26198439765507985921 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638688653303020715 7.7638688653303020715 y final -8.9751596990301987233 8.9751596990301987233 z final -30.143634740237104097 30.143634740237104097 xy final 0.021960315671450188202 xz final -0.26198439765507985921 yz final 0.556925990152970396 remap Changing box ... triclinic box = (-7.7638689 -8.9729165 -30.136101) to (7.7638689 8.9729165 30.136101) with tilt (0.021954827 -0.26191892 0.55678679) triclinic box = (-7.7638689 -8.9751597 -30.136101) to (7.7638689 8.9751597 30.136101) with tilt (0.021954827 -0.26191892 0.55678679) triclinic box = (-7.7638689 -8.9751597 -30.143635) to (7.7638689 8.9751597 30.143635) with tilt (0.021954827 -0.26191892 0.55678679) triclinic box = (-7.7638689 -8.9751597 -30.143635) to (7.7638689 8.9751597 30.143635) with tilt (0.021960316 -0.26191892 0.55678679) triclinic box = (-7.7638689 -8.9751597 -30.143635) to (7.7638689 8.9751597 30.143635) with tilt (0.021960316 -0.2619844 0.55678679) triclinic box = (-7.7638689 -8.9751597 -30.143635) to (7.7638689 8.9751597 30.143635) with tilt (0.021960316 -0.2619844 0.55692599) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28982584 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003186105 estimated relative force accuracy = 9.5948605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.014712983 -7.1041135 -6121.0609 -6259.3364 -2259.6342 392.38246 31.072711 -20.448477 -163.82475 -6041.0174 -6177.4848 -2230.0855 387.25138 30.666381 -20.181077 Loop time of 6.71e-07 on 1 procs for 0 steps with 1440 atoms 149.0% 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 | | 6.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729276 ave 729276 max 729276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729276 Ave neighs/atom = 506.44167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7658093474261100653 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7658093474261100653 7.7658093474261100653 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7658093474261100653 7.7658093474261100653 y final -8.9774029281476757092 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7658093474261100653 7.7658093474261100653 y final -8.9774029281476757092 8.9774029281476757092 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7658093474261100653 7.7658093474261100653 y final -8.9774029281476757092 8.9774029281476757092 z final -30.151168765415864215 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7658093474261100653 7.7658093474261100653 y final -8.9774029281476757092 8.9774029281476757092 z final -30.151168765415864215 30.151168765415864215 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7658093474261100653 7.7658093474261100653 y final -8.9774029281476757092 8.9774029281476757092 z final -30.151168765415864215 30.151168765415864215 xy final 0.021965804378191365609 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7658093474261100653 7.7658093474261100653 y final -8.9774029281476757092 8.9774029281476757092 z final -30.151168765415864215 30.151168765415864215 xy final 0.021965804378191365609 xz final -0.26204987738456125834 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7658093474261100653 7.7658093474261100653 y final -8.9774029281476757092 8.9774029281476757092 z final -30.151168765415864215 30.151168765415864215 xy final 0.021965804378191365609 xz final -0.26204987738456125834 yz final 0.55706518685133399327 remap Changing box ... triclinic box = (-7.7658093 -8.9751597 -30.143635) to (7.7658093 8.9751597 30.143635) with tilt (0.021960316 -0.2619844 0.55692599) triclinic box = (-7.7658093 -8.9774029 -30.143635) to (7.7658093 8.9774029 30.143635) with tilt (0.021960316 -0.2619844 0.55692599) triclinic box = (-7.7658093 -8.9774029 -30.151169) to (7.7658093 8.9774029 30.151169) with tilt (0.021960316 -0.2619844 0.55692599) triclinic box = (-7.7658093 -8.9774029 -30.151169) to (7.7658093 8.9774029 30.151169) with tilt (0.021965804 -0.2619844 0.55692599) triclinic box = (-7.7658093 -8.9774029 -30.151169) to (7.7658093 8.9774029 30.151169) with tilt (0.021965804 -0.26204988 0.55692599) triclinic box = (-7.7658093 -8.9774029 -30.151169) to (7.7658093 8.9774029 30.151169) with tilt (0.021965804 -0.26204988 0.55706519) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981266 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031883888 estimated relative force accuracy = 9.6017383e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.029069305 -7.1040813 -7954.114 -8136.5965 -3921.9102 426.21953 67.666339 -87.70139 -163.82401 -7850.1002 -8030.1964 -3870.6245 420.64597 66.781484 -86.554542 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 atoms 144.7% 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 | | 6.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728700 ave 728700 max 728700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728700 Ave neighs/atom = 506.04167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677498295219189473 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677498295219189473 7.7677498295219189473 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677498295219189473 7.7677498295219189473 y final -8.9796461572651544714 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677498295219189473 7.7677498295219189473 y final -8.9796461572651544714 8.9796461572651544714 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677498295219189473 7.7677498295219189473 y final -8.9796461572651544714 8.9796461572651544714 z final -30.158702790594631438 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677498295219189473 7.7677498295219189473 y final -8.9796461572651544714 8.9796461572651544714 z final -30.158702790594631438 30.158702790594631438 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677498295219189473 7.7677498295219189473 y final -8.9796461572651544714 8.9796461572651544714 z final -30.158702790594631438 30.158702790594631438 xy final 0.021971293084932543016 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677498295219189473 7.7677498295219189473 y final -8.9796461572651544714 8.9796461572651544714 z final -30.158702790594631438 30.158702790594631438 xy final 0.021971293084932543016 xz final -0.26211535711404265747 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677498295219189473 7.7677498295219189473 y final -8.9796461572651544714 8.9796461572651544714 z final -30.158702790594631438 30.158702790594631438 xy final 0.021971293084932543016 xz final -0.26211535711404265747 yz final 0.55720438354969770156 remap Changing box ... triclinic box = (-7.7677498 -8.9774029 -30.151169) to (7.7677498 8.9774029 30.151169) with tilt (0.021965804 -0.26204988 0.55706519) triclinic box = (-7.7677498 -8.9796462 -30.151169) to (7.7677498 8.9796462 30.151169) with tilt (0.021965804 -0.26204988 0.55706519) triclinic box = (-7.7677498 -8.9796462 -30.158703) to (7.7677498 8.9796462 30.158703) with tilt (0.021965804 -0.26204988 0.55706519) triclinic box = (-7.7677498 -8.9796462 -30.158703) to (7.7677498 8.9796462 30.158703) with tilt (0.021971293 -0.26204988 0.55706519) triclinic box = (-7.7677498 -8.9796462 -30.158703) to (7.7677498 8.9796462 30.158703) with tilt (0.021971293 -0.26211536 0.55706519) triclinic box = (-7.7677498 -8.9796462 -30.158703) to (7.7677498 8.9796462 30.158703) with tilt (0.021971293 -0.26211536 0.55720438) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28979948 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031906739 estimated relative force accuracy = 9.6086197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.043427762 -7.1040395 -9785.3427 -10012.102 -5582.6313 460.05978 104.22336 -154.7757 -163.82304 -9657.3823 -9881.1768 -5509.6288 454.0437 102.86046 -152.75174 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 atoms 224.2% 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 | | 8.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728172 ave 728172 max 728172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728172 Ave neighs/atom = 505.675 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696903116177269411 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696903116177269411 7.7696903116177269411 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696903116177269411 7.7696903116177269411 y final -8.9818893863826314572 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696903116177269411 7.7696903116177269411 y final -8.9818893863826314572 8.9818893863826314572 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696903116177269411 7.7696903116177269411 y final -8.9818893863826314572 8.9818893863826314572 z final -30.166236815773391555 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696903116177269411 7.7696903116177269411 y final -8.9818893863826314572 8.9818893863826314572 z final -30.166236815773391555 30.166236815773391555 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696903116177269411 7.7696903116177269411 y final -8.9818893863826314572 8.9818893863826314572 z final -30.166236815773391555 30.166236815773391555 xy final 0.021976781791673716954 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696903116177269411 7.7696903116177269411 y final -8.9818893863826314572 8.9818893863826314572 z final -30.166236815773391555 30.166236815773391555 xy final 0.021976781791673716954 xz final -0.2621808368435240566 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696903116177269411 7.7696903116177269411 y final -8.9818893863826314572 8.9818893863826314572 z final -30.166236815773391555 30.166236815773391555 xy final 0.021976781791673716954 xz final -0.2621808368435240566 yz final 0.55734358024806118781 remap Changing box ... triclinic box = (-7.7696903 -8.9796462 -30.158703) to (7.7696903 8.9796462 30.158703) with tilt (0.021971293 -0.26211536 0.55720438) triclinic box = (-7.7696903 -8.9818894 -30.158703) to (7.7696903 8.9818894 30.158703) with tilt (0.021971293 -0.26211536 0.55720438) triclinic box = (-7.7696903 -8.9818894 -30.166237) to (7.7696903 8.9818894 30.166237) with tilt (0.021971293 -0.26211536 0.55720438) triclinic box = (-7.7696903 -8.9818894 -30.166237) to (7.7696903 8.9818894 30.166237) with tilt (0.021976782 -0.26211536 0.55720438) triclinic box = (-7.7696903 -8.9818894 -30.166237) to (7.7696903 8.9818894 30.166237) with tilt (0.021976782 -0.26218084 0.55720438) triclinic box = (-7.7696903 -8.9818894 -30.166237) to (7.7696903 8.9818894 30.166237) with tilt (0.021976782 -0.26218084 0.55734358) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28978631 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031929603 estimated relative force accuracy = 9.615505e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.057787922 -7.103988 -11614.591 -11885.671 -7241.75 493.90875 140.73705 -221.94775 -163.82186 -11462.71 -11730.245 -7147.0515 487.45004 138.89667 -219.0454 Loop time of 5.91e-07 on 1 procs for 0 steps with 1440 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727668 ave 727668 max 727668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727668 Ave neighs/atom = 505.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.771630793713535823 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.771630793713535823 7.771630793713535823 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.771630793713535823 7.771630793713535823 y final -8.9841326155001102194 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.771630793713535823 7.771630793713535823 y final -8.9841326155001102194 8.9841326155001102194 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.771630793713535823 7.771630793713535823 y final -8.9841326155001102194 8.9841326155001102194 z final -30.173770840952158778 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.771630793713535823 7.771630793713535823 y final -8.9841326155001102194 8.9841326155001102194 z final -30.173770840952158778 30.173770840952158778 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.771630793713535823 7.771630793713535823 y final -8.9841326155001102194 8.9841326155001102194 z final -30.173770840952158778 30.173770840952158778 xy final 0.02198227049841489783 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.771630793713535823 7.771630793713535823 y final -8.9841326155001102194 8.9841326155001102194 z final -30.173770840952158778 30.173770840952158778 xy final 0.02198227049841489783 xz final -0.26224631657300545573 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.771630793713535823 7.771630793713535823 y final -8.9841326155001102194 8.9841326155001102194 z final -30.173770840952158778 30.173770840952158778 xy final 0.02198227049841489783 xz final -0.26224631657300545573 yz final 0.5574827769464248961 remap Changing box ... triclinic box = (-7.7716308 -8.9818894 -30.166237) to (7.7716308 8.9818894 30.166237) with tilt (0.021976782 -0.26218084 0.55734358) triclinic box = (-7.7716308 -8.9841326 -30.166237) to (7.7716308 8.9841326 30.166237) with tilt (0.021976782 -0.26218084 0.55734358) triclinic box = (-7.7716308 -8.9841326 -30.173771) to (7.7716308 8.9841326 30.173771) with tilt (0.021976782 -0.26218084 0.55734358) triclinic box = (-7.7716308 -8.9841326 -30.173771) to (7.7716308 8.9841326 30.173771) with tilt (0.02198227 -0.26218084 0.55734358) triclinic box = (-7.7716308 -8.9841326 -30.173771) to (7.7716308 8.9841326 30.173771) with tilt (0.02198227 -0.26224632 0.55734358) triclinic box = (-7.7716308 -8.9841326 -30.173771) to (7.7716308 8.9841326 30.173771) with tilt (0.02198227 -0.26224632 0.55748278) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28977314 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031952479 estimated relative force accuracy = 9.622394e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.072148349 -7.1039267 -13442.161 -13757.483 -8899.3235 527.66522 177.05329 -288.96994 -163.82044 -13266.381 -13577.58 -8782.9495 520.76508 174.73801 -285.19115 Loop time of 5.71e-07 on 1 procs for 0 steps with 1440 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726996 ave 726996 max 726996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726996 Ave neighs/atom = 504.85833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7735712758093455932 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7735712758093455932 7.7735712758093455932 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7735712758093455932 7.7735712758093455932 y final -8.9863758446175889816 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7735712758093455932 7.7735712758093455932 y final -8.9863758446175889816 8.9863758446175889816 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7735712758093455932 7.7735712758093455932 y final -8.9863758446175889816 8.9863758446175889816 z final -30.181304866130926001 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7735712758093455932 7.7735712758093455932 y final -8.9863758446175889816 8.9863758446175889816 z final -30.181304866130926001 30.181304866130926001 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7735712758093455932 7.7735712758093455932 y final -8.9863758446175889816 8.9863758446175889816 z final -30.181304866130926001 30.181304866130926001 xy final 0.021987759205156075237 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7735712758093455932 7.7735712758093455932 y final -8.9863758446175889816 8.9863758446175889816 z final -30.181304866130926001 30.181304866130926001 xy final 0.021987759205156075237 xz final -0.26231179630248685486 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7735712758093455932 7.7735712758093455932 y final -8.9863758446175889816 8.9863758446175889816 z final -30.181304866130926001 30.181304866130926001 xy final 0.021987759205156075237 xz final -0.26231179630248685486 yz final 0.5576219736447886044 remap Changing box ... triclinic box = (-7.7735713 -8.9841326 -30.173771) to (7.7735713 8.9841326 30.173771) with tilt (0.02198227 -0.26224632 0.55748278) triclinic box = (-7.7735713 -8.9863758 -30.173771) to (7.7735713 8.9863758 30.173771) with tilt (0.02198227 -0.26224632 0.55748278) triclinic box = (-7.7735713 -8.9863758 -30.181305) to (7.7735713 8.9863758 30.181305) with tilt (0.02198227 -0.26224632 0.55748278) triclinic box = (-7.7735713 -8.9863758 -30.181305) to (7.7735713 8.9863758 30.181305) with tilt (0.021987759 -0.26224632 0.55748278) triclinic box = (-7.7735713 -8.9863758 -30.181305) to (7.7735713 8.9863758 30.181305) with tilt (0.021987759 -0.2623118 0.55748278) triclinic box = (-7.7735713 -8.9863758 -30.181305) to (7.7735713 8.9863758 30.181305) with tilt (0.021987759 -0.2623118 0.55762197) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28975996 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031975367 estimated relative force accuracy = 9.6292868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.086510229 -7.1038552 -15267.988 -15627.452 -10554.894 561.43434 213.45628 -356.08011 -163.81879 -15068.333 -15423.096 -10416.87 554.09262 210.66497 -351.42375 Loop time of 5.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12832 ave 12832 max 12832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726300 ave 726300 max 726300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726300 Ave neighs/atom = 504.375 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7755117579051526988 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7755117579051526988 7.7755117579051526988 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7755117579051526988 7.7755117579051526988 y final -8.9886190737350659674 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7755117579051526988 7.7755117579051526988 y final -8.9886190737350659674 8.9886190737350659674 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7755117579051526988 7.7755117579051526988 y final -8.9886190737350659674 8.9886190737350659674 z final -30.188838891309686119 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7755117579051526988 7.7755117579051526988 y final -8.9886190737350659674 8.9886190737350659674 z final -30.188838891309686119 30.188838891309686119 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7755117579051526988 7.7755117579051526988 y final -8.9886190737350659674 8.9886190737350659674 z final -30.188838891309686119 30.188838891309686119 xy final 0.021993247911897249175 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7755117579051526988 7.7755117579051526988 y final -8.9886190737350659674 8.9886190737350659674 z final -30.188838891309686119 30.188838891309686119 xy final 0.021993247911897249175 xz final -0.26237727603196825399 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7755117579051526988 7.7755117579051526988 y final -8.9886190737350659674 8.9886190737350659674 z final -30.188838891309686119 30.188838891309686119 xy final 0.021993247911897249175 xz final -0.26237727603196825399 yz final 0.55776117034315220167 remap Changing box ... triclinic box = (-7.7755118 -8.9863758 -30.181305) to (7.7755118 8.9863758 30.181305) with tilt (0.021987759 -0.2623118 0.55762197) triclinic box = (-7.7755118 -8.9886191 -30.181305) to (7.7755118 8.9886191 30.181305) with tilt (0.021987759 -0.2623118 0.55762197) triclinic box = (-7.7755118 -8.9886191 -30.188839) to (7.7755118 8.9886191 30.188839) with tilt (0.021987759 -0.2623118 0.55762197) triclinic box = (-7.7755118 -8.9886191 -30.188839) to (7.7755118 8.9886191 30.188839) with tilt (0.021993248 -0.2623118 0.55762197) triclinic box = (-7.7755118 -8.9886191 -30.188839) to (7.7755118 8.9886191 30.188839) with tilt (0.021993248 -0.26237728 0.55762197) triclinic box = (-7.7755118 -8.9886191 -30.188839) to (7.7755118 8.9886191 30.188839) with tilt (0.021993248 -0.26237728 0.55776117) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2897468 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031998268 estimated relative force accuracy = 9.6361834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.10087412 -7.1037742 -17092.18 -17495.318 -12209.161 595.05181 249.87441 -423.12718 -163.81693 -16868.67 -17266.536 -12049.505 587.27048 246.60687 -417.59405 Loop time of 9.01e-07 on 1 procs for 0 steps with 1440 atoms 222.0% 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 | | 9.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12832 ave 12832 max 12832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725712 ave 725712 max 725712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725712 Ave neighs/atom = 503.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777452240000962469 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777452240000962469 7.777452240000962469 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777452240000962469 7.777452240000962469 y final -8.9908623028525447296 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777452240000962469 7.777452240000962469 y final -8.9908623028525447296 8.9908623028525447296 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777452240000962469 7.777452240000962469 y final -8.9908623028525447296 8.9908623028525447296 z final -30.196372916488453342 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777452240000962469 7.777452240000962469 y final -8.9908623028525447296 8.9908623028525447296 z final -30.196372916488453342 30.196372916488453342 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777452240000962469 7.777452240000962469 y final -8.9908623028525447296 8.9908623028525447296 z final -30.196372916488453342 30.196372916488453342 xy final 0.021998736618638430051 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777452240000962469 7.777452240000962469 y final -8.9908623028525447296 8.9908623028525447296 z final -30.196372916488453342 30.196372916488453342 xy final 0.021998736618638430051 xz final -0.26244275576144965312 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777452240000962469 7.777452240000962469 y final -8.9908623028525447296 8.9908623028525447296 z final -30.196372916488453342 30.196372916488453342 xy final 0.021998736618638430051 xz final -0.26244275576144965312 yz final 0.55790036704151590996 remap Changing box ... triclinic box = (-7.7774522 -8.9886191 -30.188839) to (7.7774522 8.9886191 30.188839) with tilt (0.021993248 -0.26237728 0.55776117) triclinic box = (-7.7774522 -8.9908623 -30.188839) to (7.7774522 8.9908623 30.188839) with tilt (0.021993248 -0.26237728 0.55776117) triclinic box = (-7.7774522 -8.9908623 -30.196373) to (7.7774522 8.9908623 30.196373) with tilt (0.021993248 -0.26237728 0.55776117) triclinic box = (-7.7774522 -8.9908623 -30.196373) to (7.7774522 8.9908623 30.196373) with tilt (0.021998737 -0.26237728 0.55776117) triclinic box = (-7.7774522 -8.9908623 -30.196373) to (7.7774522 8.9908623 30.196373) with tilt (0.021998737 -0.26244276 0.55776117) triclinic box = (-7.7774522 -8.9908623 -30.196373) to (7.7774522 8.9908623 30.196373) with tilt (0.021998737 -0.26244276 0.55790037) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28973363 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032021181 estimated relative force accuracy = 9.6430837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.11523872 -7.1036828 -18914.26 -19361.597 -13861.606 628.45483 286.45837 -490.02648 -163.81482 -18666.923 -19108.411 -13680.342 620.23669 282.71243 -483.61853 Loop time of 9.01e-07 on 1 procs for 0 steps with 1440 atoms 222.0% 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 | | 9.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725148 ave 725148 max 725148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725148 Ave neighs/atom = 503.575 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7793927220967713509 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7793927220967713509 7.7793927220967713509 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7793927220967713509 7.7793927220967713509 y final -8.9931055319700234918 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7793927220967713509 7.7793927220967713509 y final -8.9931055319700234918 8.9931055319700234918 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7793927220967713509 7.7793927220967713509 y final -8.9931055319700234918 8.9931055319700234918 z final -30.203906941667220565 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7793927220967713509 7.7793927220967713509 y final -8.9931055319700234918 8.9931055319700234918 z final -30.203906941667220565 30.203906941667220565 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7793927220967713509 7.7793927220967713509 y final -8.9931055319700234918 8.9931055319700234918 z final -30.203906941667220565 30.203906941667220565 xy final 0.022004225325379607459 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7793927220967713509 7.7793927220967713509 y final -8.9931055319700234918 8.9931055319700234918 z final -30.203906941667220565 30.203906941667220565 xy final 0.022004225325379607459 xz final -0.26250823549093105225 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7793927220967713509 7.7793927220967713509 y final -8.9931055319700234918 8.9931055319700234918 z final -30.203906941667220565 30.203906941667220565 xy final 0.022004225325379607459 xz final -0.26250823549093105225 yz final 0.55803956373987961825 remap Changing box ... triclinic box = (-7.7793927 -8.9908623 -30.196373) to (7.7793927 8.9908623 30.196373) with tilt (0.021998737 -0.26244276 0.55790037) triclinic box = (-7.7793927 -8.9931055 -30.196373) to (7.7793927 8.9931055 30.196373) with tilt (0.021998737 -0.26244276 0.55790037) triclinic box = (-7.7793927 -8.9931055 -30.203907) to (7.7793927 8.9931055 30.203907) with tilt (0.021998737 -0.26244276 0.55790037) triclinic box = (-7.7793927 -8.9931055 -30.203907) to (7.7793927 8.9931055 30.203907) with tilt (0.022004225 -0.26244276 0.55790037) triclinic box = (-7.7793927 -8.9931055 -30.203907) to (7.7793927 8.9931055 30.203907) with tilt (0.022004225 -0.26250824 0.55790037) triclinic box = (-7.7793927 -8.9931055 -30.203907) to (7.7793927 8.9931055 30.203907) with tilt (0.022004225 -0.26250824 0.55803956) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28972047 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032044107 estimated relative force accuracy = 9.6499878e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.12960419 -7.103582 -20734.964 -21225.766 -15512.746 662.08342 322.71357 -556.82569 -163.81249 -20463.818 -20948.202 -15309.89 653.42553 318.49354 -549.54423 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 atoms 293.7% 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 | | 6.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724572 ave 724572 max 724572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724572 Ave neighs/atom = 503.175 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7813332041925793447 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7813332041925793447 7.7813332041925793447 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7813332041925793447 7.7813332041925793447 y final -8.9953487610875004776 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7813332041925793447 7.7813332041925793447 y final -8.9953487610875004776 8.9953487610875004776 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7813332041925793447 7.7813332041925793447 y final -8.9953487610875004776 8.9953487610875004776 z final -30.211440966845980682 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7813332041925793447 7.7813332041925793447 y final -8.9953487610875004776 8.9953487610875004776 z final -30.211440966845980682 30.211440966845980682 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7813332041925793447 7.7813332041925793447 y final -8.9953487610875004776 8.9953487610875004776 z final -30.211440966845980682 30.211440966845980682 xy final 0.022009714032120781396 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7813332041925793447 7.7813332041925793447 y final -8.9953487610875004776 8.9953487610875004776 z final -30.211440966845980682 30.211440966845980682 xy final 0.022009714032120781396 xz final -0.26257371522041245138 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7813332041925793447 7.7813332041925793447 y final -8.9953487610875004776 8.9953487610875004776 z final -30.211440966845980682 30.211440966845980682 xy final 0.022009714032120781396 xz final -0.26257371522041245138 yz final 0.55817876043824321552 remap Changing box ... triclinic box = (-7.7813332 -8.9931055 -30.203907) to (7.7813332 8.9931055 30.203907) with tilt (0.022004225 -0.26250824 0.55803956) triclinic box = (-7.7813332 -8.9953488 -30.203907) to (7.7813332 8.9953488 30.203907) with tilt (0.022004225 -0.26250824 0.55803956) triclinic box = (-7.7813332 -8.9953488 -30.211441) to (7.7813332 8.9953488 30.211441) with tilt (0.022004225 -0.26250824 0.55803956) triclinic box = (-7.7813332 -8.9953488 -30.211441) to (7.7813332 8.9953488 30.211441) with tilt (0.022009714 -0.26250824 0.55803956) triclinic box = (-7.7813332 -8.9953488 -30.211441) to (7.7813332 8.9953488 30.211441) with tilt (0.022009714 -0.26257372 0.55803956) triclinic box = (-7.7813332 -8.9953488 -30.211441) to (7.7813332 8.9953488 30.211441) with tilt (0.022009714 -0.26257372 0.55817876) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2897073 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032067046 estimated relative force accuracy = 9.6568956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.14397157 -7.1034709 -22553.902 -23088.253 -17161.874 695.73719 359.00628 -623.2505 -163.80993 -22258.971 -22786.334 -16937.453 686.63922 354.31165 -615.10042 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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 | | 9.62e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723852 ave 723852 max 723852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723852 Ave neighs/atom = 502.675 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7832736862883882267 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7832736862883882267 7.7832736862883882267 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7832736862883882267 7.7832736862883882267 y final -8.9975919902049810162 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7832736862883882267 7.7832736862883882267 y final -8.9975919902049810162 8.9975919902049810162 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7832736862883882267 7.7832736862883882267 y final -8.9975919902049810162 8.9975919902049810162 z final -30.218974992024747905 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7832736862883882267 7.7832736862883882267 y final -8.9975919902049810162 8.9975919902049810162 z final -30.218974992024747905 30.218974992024747905 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7832736862883882267 7.7832736862883882267 y final -8.9975919902049810162 8.9975919902049810162 z final -30.218974992024747905 30.218974992024747905 xy final 0.022015202738861962273 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7832736862883882267 7.7832736862883882267 y final -8.9975919902049810162 8.9975919902049810162 z final -30.218974992024747905 30.218974992024747905 xy final 0.022015202738861962273 xz final -0.26263919494989385051 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7832736862883882267 7.7832736862883882267 y final -8.9975919902049810162 8.9975919902049810162 z final -30.218974992024747905 30.218974992024747905 xy final 0.022015202738861962273 xz final -0.26263919494989385051 yz final 0.55831795713660692382 remap Changing box ... triclinic box = (-7.7832737 -8.9953488 -30.211441) to (7.7832737 8.9953488 30.211441) with tilt (0.022009714 -0.26257372 0.55817876) triclinic box = (-7.7832737 -8.997592 -30.211441) to (7.7832737 8.997592 30.211441) with tilt (0.022009714 -0.26257372 0.55817876) triclinic box = (-7.7832737 -8.997592 -30.218975) to (7.7832737 8.997592 30.218975) with tilt (0.022009714 -0.26257372 0.55817876) triclinic box = (-7.7832737 -8.997592 -30.218975) to (7.7832737 8.997592 30.218975) with tilt (0.022015203 -0.26257372 0.55817876) triclinic box = (-7.7832737 -8.997592 -30.218975) to (7.7832737 8.997592 30.218975) with tilt (0.022015203 -0.26263919 0.55817876) triclinic box = (-7.7832737 -8.997592 -30.218975) to (7.7832737 8.997592 30.218975) with tilt (0.022015203 -0.26263919 0.55831796) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28969414 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032089997 estimated relative force accuracy = 9.6638072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.15834009 -7.1033512 -24371.116 -24949.47 -18809.849 729.27484 395.17889 -689.72876 -163.80717 -24052.422 -24623.213 -18563.877 719.73831 390.01124 -680.70936 Loop time of 6.32e-07 on 1 procs for 0 steps with 1440 atoms 316.5% 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 | | 6.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723012 ave 723012 max 723012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723012 Ave neighs/atom = 502.09167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7852141683841962205 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7852141683841962205 7.7852141683841962205 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7852141683841962205 7.7852141683841962205 y final -8.999835219322458002 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7852141683841962205 7.7852141683841962205 y final -8.999835219322458002 8.999835219322458002 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7852141683841962205 7.7852141683841962205 y final -8.999835219322458002 8.999835219322458002 z final -30.226509017203508023 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7852141683841962205 7.7852141683841962205 y final -8.999835219322458002 8.999835219322458002 z final -30.226509017203508023 30.226509017203508023 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7852141683841962205 7.7852141683841962205 y final -8.999835219322458002 8.999835219322458002 z final -30.226509017203508023 30.226509017203508023 xy final 0.02202069144560313621 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7852141683841962205 7.7852141683841962205 y final -8.999835219322458002 8.999835219322458002 z final -30.226509017203508023 30.226509017203508023 xy final 0.02202069144560313621 xz final -0.26270467467937524964 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7852141683841962205 7.7852141683841962205 y final -8.999835219322458002 8.999835219322458002 z final -30.226509017203508023 30.226509017203508023 xy final 0.02202069144560313621 xz final -0.26270467467937524964 yz final 0.55845715383497041007 remap Changing box ... triclinic box = (-7.7852142 -8.997592 -30.218975) to (7.7852142 8.997592 30.218975) with tilt (0.022015203 -0.26263919 0.55831796) triclinic box = (-7.7852142 -8.9998352 -30.218975) to (7.7852142 8.9998352 30.218975) with tilt (0.022015203 -0.26263919 0.55831796) triclinic box = (-7.7852142 -8.9998352 -30.226509) to (7.7852142 8.9998352 30.226509) with tilt (0.022015203 -0.26263919 0.55831796) triclinic box = (-7.7852142 -8.9998352 -30.226509) to (7.7852142 8.9998352 30.226509) with tilt (0.022020691 -0.26263919 0.55831796) triclinic box = (-7.7852142 -8.9998352 -30.226509) to (7.7852142 8.9998352 30.226509) with tilt (0.022020691 -0.26270467 0.55831796) triclinic box = (-7.7852142 -8.9998352 -30.226509) to (7.7852142 8.9998352 30.226509) with tilt (0.022020691 -0.26270467 0.55845715) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28968098 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003211296 estimated relative force accuracy = 9.6707226e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.17270931 -7.1032211 -26186.623 -26808.751 -20456.27 762.84943 431.37042 -756.32388 -163.80417 -25844.188 -26458.18 -20188.769 752.87386 425.7295 -746.43364 Loop time of 4.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721632 ave 721632 max 721632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721632 Ave neighs/atom = 501.13333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7871546504800051025 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7871546504800051025 7.7871546504800051025 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7871546504800051025 7.7871546504800051025 y final -9.0020784484399367642 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7871546504800051025 7.7871546504800051025 y final -9.0020784484399367642 9.0020784484399367642 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7871546504800051025 7.7871546504800051025 y final -9.0020784484399367642 9.0020784484399367642 z final -30.234043042382275246 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7871546504800051025 7.7871546504800051025 y final -9.0020784484399367642 9.0020784484399367642 z final -30.234043042382275246 30.234043042382275246 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7871546504800051025 7.7871546504800051025 y final -9.0020784484399367642 9.0020784484399367642 z final -30.234043042382275246 30.234043042382275246 xy final 0.022026180152344313617 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7871546504800051025 7.7871546504800051025 y final -9.0020784484399367642 9.0020784484399367642 z final -30.234043042382275246 30.234043042382275246 xy final 0.022026180152344313617 xz final -0.26277015440885664876 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7871546504800051025 7.7871546504800051025 y final -9.0020784484399367642 9.0020784484399367642 z final -30.234043042382275246 30.234043042382275246 xy final 0.022026180152344313617 xz final -0.26277015440885664876 yz final 0.55859635053333411836 remap Changing box ... triclinic box = (-7.7871547 -8.9998352 -30.226509) to (7.7871547 8.9998352 30.226509) with tilt (0.022020691 -0.26270467 0.55845715) triclinic box = (-7.7871547 -9.0020784 -30.226509) to (7.7871547 9.0020784 30.226509) with tilt (0.022020691 -0.26270467 0.55845715) triclinic box = (-7.7871547 -9.0020784 -30.234043) to (7.7871547 9.0020784 30.234043) with tilt (0.022020691 -0.26270467 0.55845715) triclinic box = (-7.7871547 -9.0020784 -30.234043) to (7.7871547 9.0020784 30.234043) with tilt (0.02202618 -0.26270467 0.55845715) triclinic box = (-7.7871547 -9.0020784 -30.234043) to (7.7871547 9.0020784 30.234043) with tilt (0.02202618 -0.26277015 0.55845715) triclinic box = (-7.7871547 -9.0020784 -30.234043) to (7.7871547 9.0020784 30.234043) with tilt (0.02202618 -0.26277015 0.55859635) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28966783 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032135936 estimated relative force accuracy = 9.6776418e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.18708032 -7.1030812 -28000.315 -28666.198 -22101.024 796.39184 467.5207 -822.83914 -163.80094 -27634.162 -28291.338 -21812.015 785.97764 461.40706 -812.07909 Loop time of 7.62e-07 on 1 procs for 0 steps with 1440 atoms 262.5% 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 | | 7.62e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720000 ave 720000 max 720000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720000 Ave neighs/atom = 500 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7890951325758139845 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7890951325758139845 7.7890951325758139845 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7890951325758139845 7.7890951325758139845 y final -9.0043216775574155264 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7890951325758139845 7.7890951325758139845 y final -9.0043216775574155264 9.0043216775574155264 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7890951325758139845 7.7890951325758139845 y final -9.0043216775574155264 9.0043216775574155264 z final -30.241577067561042469 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7890951325758139845 7.7890951325758139845 y final -9.0043216775574155264 9.0043216775574155264 z final -30.241577067561042469 30.241577067561042469 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7890951325758139845 7.7890951325758139845 y final -9.0043216775574155264 9.0043216775574155264 z final -30.241577067561042469 30.241577067561042469 xy final 0.022031668859085494494 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7890951325758139845 7.7890951325758139845 y final -9.0043216775574155264 9.0043216775574155264 z final -30.241577067561042469 30.241577067561042469 xy final 0.022031668859085494494 xz final -0.26283563413833804789 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7890951325758139845 7.7890951325758139845 y final -9.0043216775574155264 9.0043216775574155264 z final -30.241577067561042469 30.241577067561042469 xy final 0.022031668859085494494 xz final -0.26283563413833804789 yz final 0.55873554723169782665 remap Changing box ... triclinic box = (-7.7890951 -9.0020784 -30.234043) to (7.7890951 9.0020784 30.234043) with tilt (0.02202618 -0.26277015 0.55859635) triclinic box = (-7.7890951 -9.0043217 -30.234043) to (7.7890951 9.0043217 30.234043) with tilt (0.02202618 -0.26277015 0.55859635) triclinic box = (-7.7890951 -9.0043217 -30.241577) to (7.7890951 9.0043217 30.241577) with tilt (0.02202618 -0.26277015 0.55859635) triclinic box = (-7.7890951 -9.0043217 -30.241577) to (7.7890951 9.0043217 30.241577) with tilt (0.022031669 -0.26277015 0.55859635) triclinic box = (-7.7890951 -9.0043217 -30.241577) to (7.7890951 9.0043217 30.241577) with tilt (0.022031669 -0.26283563 0.55859635) triclinic box = (-7.7890951 -9.0043217 -30.241577) to (7.7890951 9.0043217 30.241577) with tilt (0.022031669 -0.26283563 0.55873555) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28965467 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032158925 estimated relative force accuracy = 9.6845647e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.20145212 -7.1029302 -29811.683 -30521.126 -23743.919 829.5667 503.80034 -889.41617 -163.79746 -29421.844 -30122.009 -23433.426 818.71868 497.21228 -877.78551 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 atoms 262.8% 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 | | 7.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719640 ave 719640 max 719640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719640 Ave neighs/atom = 499.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7910356146716219783 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7910356146716219783 7.7910356146716219783 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7910356146716219783 7.7910356146716219783 y final -9.0065649066748925122 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7910356146716219783 7.7910356146716219783 y final -9.0065649066748925122 9.0065649066748925122 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7910356146716219783 7.7910356146716219783 y final -9.0065649066748925122 9.0065649066748925122 z final -30.249111092739802586 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7910356146716219783 7.7910356146716219783 y final -9.0065649066748925122 9.0065649066748925122 z final -30.249111092739802586 30.249111092739802586 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7910356146716219783 7.7910356146716219783 y final -9.0065649066748925122 9.0065649066748925122 z final -30.249111092739802586 30.249111092739802586 xy final 0.022037157565826668432 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7910356146716219783 7.7910356146716219783 y final -9.0065649066748925122 9.0065649066748925122 z final -30.249111092739802586 30.249111092739802586 xy final 0.022037157565826668432 xz final -0.26290111386781944702 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7910356146716219783 7.7910356146716219783 y final -9.0065649066748925122 9.0065649066748925122 z final -30.249111092739802586 30.249111092739802586 xy final 0.022037157565826668432 xz final -0.26290111386781944702 yz final 0.55887474393006142392 remap Changing box ... triclinic box = (-7.7910356 -9.0043217 -30.241577) to (7.7910356 9.0043217 30.241577) with tilt (0.022031669 -0.26283563 0.55873555) triclinic box = (-7.7910356 -9.0065649 -30.241577) to (7.7910356 9.0065649 30.241577) with tilt (0.022031669 -0.26283563 0.55873555) triclinic box = (-7.7910356 -9.0065649 -30.249111) to (7.7910356 9.0065649 30.249111) with tilt (0.022031669 -0.26283563 0.55873555) triclinic box = (-7.7910356 -9.0065649 -30.249111) to (7.7910356 9.0065649 30.249111) with tilt (0.022037158 -0.26283563 0.55873555) triclinic box = (-7.7910356 -9.0065649 -30.249111) to (7.7910356 9.0065649 30.249111) with tilt (0.022037158 -0.26290111 0.55873555) triclinic box = (-7.7910356 -9.0065649 -30.249111) to (7.7910356 9.0065649 30.249111) with tilt (0.022037158 -0.26290111 0.55887474) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28964152 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032181926 estimated relative force accuracy = 9.6914914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.21582586 -7.1027708 -31621.873 -32375.186 -25385.466 863.03156 539.85011 -955.75175 -163.79379 -31208.363 -31951.824 -25053.507 851.74593 532.79063 -943.25364 Loop time of 8.51e-07 on 1 procs for 0 steps with 1440 atoms 235.0% 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 | | 8.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12780 ave 12780 max 12780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718968 ave 718968 max 718968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718968 Ave neighs/atom = 499.28333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7929760967674308603 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7929760967674308603 7.7929760967674308603 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7929760967674308603 7.7929760967674308603 y final -9.0088081357923712744 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7929760967674308603 7.7929760967674308603 y final -9.0088081357923712744 9.0088081357923712744 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7929760967674308603 7.7929760967674308603 y final -9.0088081357923712744 9.0088081357923712744 z final -30.256645117918569809 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7929760967674308603 7.7929760967674308603 y final -9.0088081357923712744 9.0088081357923712744 z final -30.256645117918569809 30.256645117918569809 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7929760967674308603 7.7929760967674308603 y final -9.0088081357923712744 9.0088081357923712744 z final -30.256645117918569809 30.256645117918569809 xy final 0.022042646272567845839 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7929760967674308603 7.7929760967674308603 y final -9.0088081357923712744 9.0088081357923712744 z final -30.256645117918569809 30.256645117918569809 xy final 0.022042646272567845839 xz final -0.26296659359730084615 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7929760967674308603 7.7929760967674308603 y final -9.0088081357923712744 9.0088081357923712744 z final -30.256645117918569809 30.256645117918569809 xy final 0.022042646272567845839 xz final -0.26296659359730084615 yz final 0.55901394062842513222 remap Changing box ... triclinic box = (-7.7929761 -9.0065649 -30.249111) to (7.7929761 9.0065649 30.249111) with tilt (0.022037158 -0.26290111 0.55887474) triclinic box = (-7.7929761 -9.0088081 -30.249111) to (7.7929761 9.0088081 30.249111) with tilt (0.022037158 -0.26290111 0.55887474) triclinic box = (-7.7929761 -9.0088081 -30.256645) to (7.7929761 9.0088081 30.256645) with tilt (0.022037158 -0.26290111 0.55887474) triclinic box = (-7.7929761 -9.0088081 -30.256645) to (7.7929761 9.0088081 30.256645) with tilt (0.022042646 -0.26290111 0.55887474) triclinic box = (-7.7929761 -9.0088081 -30.256645) to (7.7929761 9.0088081 30.256645) with tilt (0.022042646 -0.26296659 0.55887474) triclinic box = (-7.7929761 -9.0088081 -30.256645) to (7.7929761 9.0088081 30.256645) with tilt (0.022042646 -0.26296659 0.55901394) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28962837 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032204939 estimated relative force accuracy = 9.6984218e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.23019157 -7.1025995 -33430.132 -34227.149 -27024.828 896.51593 575.90692 -1021.706 -163.78984 -32992.975 -33779.57 -26671.431 884.79243 568.37594 -1008.3454 Loop time of 9.01e-07 on 1 procs for 0 steps with 1440 atoms 222.0% 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 | | 9.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12780 ave 12780 max 12780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718596 ave 718596 max 718596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718596 Ave neighs/atom = 499.025 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7949165788632406304 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7949165788632406304 7.7949165788632406304 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7949165788632406304 7.7949165788632406304 y final -9.0110513649098500366 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7949165788632406304 7.7949165788632406304 y final -9.0110513649098500366 9.0110513649098500366 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7949165788632406304 7.7949165788632406304 y final -9.0110513649098500366 9.0110513649098500366 z final -30.264179143097337032 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7949165788632406304 7.7949165788632406304 y final -9.0110513649098500366 9.0110513649098500366 z final -30.264179143097337032 30.264179143097337032 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7949165788632406304 7.7949165788632406304 y final -9.0110513649098500366 9.0110513649098500366 z final -30.264179143097337032 30.264179143097337032 xy final 0.022048134979309026715 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7949165788632406304 7.7949165788632406304 y final -9.0110513649098500366 9.0110513649098500366 z final -30.264179143097337032 30.264179143097337032 xy final 0.022048134979309026715 xz final -0.26303207332678230079 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7949165788632406304 7.7949165788632406304 y final -9.0110513649098500366 9.0110513649098500366 z final -30.264179143097337032 30.264179143097337032 xy final 0.022048134979309026715 xz final -0.26303207332678230079 yz final 0.55915313732678884051 remap Changing box ... triclinic box = (-7.7949166 -9.0088081 -30.256645) to (7.7949166 9.0088081 30.256645) with tilt (0.022042646 -0.26296659 0.55901394) triclinic box = (-7.7949166 -9.0110514 -30.256645) to (7.7949166 9.0110514 30.256645) with tilt (0.022042646 -0.26296659 0.55901394) triclinic box = (-7.7949166 -9.0110514 -30.264179) to (7.7949166 9.0110514 30.264179) with tilt (0.022042646 -0.26296659 0.55901394) triclinic box = (-7.7949166 -9.0110514 -30.264179) to (7.7949166 9.0110514 30.264179) with tilt (0.022048135 -0.26296659 0.55901394) triclinic box = (-7.7949166 -9.0110514 -30.264179) to (7.7949166 9.0110514 30.264179) with tilt (0.022048135 -0.26303207 0.55901394) triclinic box = (-7.7949166 -9.0110514 -30.264179) to (7.7949166 9.0110514 30.264179) with tilt (0.022048135 -0.26303207 0.55915314) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28961522 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032227965 estimated relative force accuracy = 9.705356e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.24456746 -7.1024198 -35236.858 -36077.766 -28663.278 929.92659 611.85776 -1087.8159 -163.78569 -34776.075 -35605.987 -28288.456 917.76619 603.85666 -1073.5908 Loop time of 1.082e-06 on 1 procs for 0 steps with 1440 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 | | 1.082e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12780 ave 12780 max 12780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717684 ave 717684 max 717684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717684 Ave neighs/atom = 498.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.796857060959047736 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.796857060959047736 7.796857060959047736 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.796857060959047736 7.796857060959047736 y final -9.0132945940273270224 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.796857060959047736 7.796857060959047736 y final -9.0132945940273270224 9.0132945940273270224 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.796857060959047736 7.796857060959047736 y final -9.0132945940273270224 9.0132945940273270224 z final -30.27171316827609715 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.796857060959047736 7.796857060959047736 y final -9.0132945940273270224 9.0132945940273270224 z final -30.27171316827609715 30.27171316827609715 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.796857060959047736 7.796857060959047736 y final -9.0132945940273270224 9.0132945940273270224 z final -30.27171316827609715 30.27171316827609715 xy final 0.022053623686050200653 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.796857060959047736 7.796857060959047736 y final -9.0132945940273270224 9.0132945940273270224 z final -30.27171316827609715 30.27171316827609715 xy final 0.022053623686050200653 xz final -0.26309755305626364441 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.796857060959047736 7.796857060959047736 y final -9.0132945940273270224 9.0132945940273270224 z final -30.27171316827609715 30.27171316827609715 xy final 0.022053623686050200653 xz final -0.26309755305626364441 yz final 0.55929233402515243778 remap Changing box ... triclinic box = (-7.7968571 -9.0110514 -30.264179) to (7.7968571 9.0110514 30.264179) with tilt (0.022048135 -0.26303207 0.55915314) triclinic box = (-7.7968571 -9.0132946 -30.264179) to (7.7968571 9.0132946 30.264179) with tilt (0.022048135 -0.26303207 0.55915314) triclinic box = (-7.7968571 -9.0132946 -30.271713) to (7.7968571 9.0132946 30.271713) with tilt (0.022048135 -0.26303207 0.55915314) triclinic box = (-7.7968571 -9.0132946 -30.271713) to (7.7968571 9.0132946 30.271713) with tilt (0.022053624 -0.26303207 0.55915314) triclinic box = (-7.7968571 -9.0132946 -30.271713) to (7.7968571 9.0132946 30.271713) with tilt (0.022053624 -0.26309755 0.55915314) triclinic box = (-7.7968571 -9.0132946 -30.271713) to (7.7968571 9.0132946 30.271713) with tilt (0.022053624 -0.26309755 0.55929233) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28960208 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032251004 estimated relative force accuracy = 9.712294e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.25894458 -7.1022291 -37041.485 -37925.384 -30299.733 963.4398 647.79687 -1153.7477 -163.78129 -36557.104 -37429.444 -29903.511 950.84115 639.32581 -1138.6604 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 atoms 135.0% 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 | | 7.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716940 ave 716940 max 716940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716940 Ave neighs/atom = 497.875 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7987975430548575062 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7987975430548575062 7.7987975430548575062 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7987975430548575062 7.7987975430548575062 y final -9.0155378231448057846 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7987975430548575062 7.7987975430548575062 y final -9.0155378231448057846 9.0155378231448057846 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7987975430548575062 7.7987975430548575062 y final -9.0155378231448057846 9.0155378231448057846 z final -30.279247193454864373 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7987975430548575062 7.7987975430548575062 y final -9.0155378231448057846 9.0155378231448057846 z final -30.279247193454864373 30.279247193454864373 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7987975430548575062 7.7987975430548575062 y final -9.0155378231448057846 9.0155378231448057846 z final -30.279247193454864373 30.279247193454864373 xy final 0.02205911239279137806 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7987975430548575062 7.7987975430548575062 y final -9.0155378231448057846 9.0155378231448057846 z final -30.279247193454864373 30.279247193454864373 xy final 0.02205911239279137806 xz final -0.26316303278574504354 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7987975430548575062 7.7987975430548575062 y final -9.0155378231448057846 9.0155378231448057846 z final -30.279247193454864373 30.279247193454864373 xy final 0.02205911239279137806 xz final -0.26316303278574504354 yz final 0.55943153072351603505 remap Changing box ... triclinic box = (-7.7987975 -9.0132946 -30.271713) to (7.7987975 9.0132946 30.271713) with tilt (0.022053624 -0.26309755 0.55929233) triclinic box = (-7.7987975 -9.0155378 -30.271713) to (7.7987975 9.0155378 30.271713) with tilt (0.022053624 -0.26309755 0.55929233) triclinic box = (-7.7987975 -9.0155378 -30.279247) to (7.7987975 9.0155378 30.279247) with tilt (0.022053624 -0.26309755 0.55929233) triclinic box = (-7.7987975 -9.0155378 -30.279247) to (7.7987975 9.0155378 30.279247) with tilt (0.022059112 -0.26309755 0.55929233) triclinic box = (-7.7987975 -9.0155378 -30.279247) to (7.7987975 9.0155378 30.279247) with tilt (0.022059112 -0.26316303 0.55929233) triclinic box = (-7.7987975 -9.0155378 -30.279247) to (7.7987975 9.0155378 30.279247) with tilt (0.022059112 -0.26316303 0.55943153) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28958893 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032274055 estimated relative force accuracy = 9.7192358e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.27332303 -7.1020297 -38844.186 -39772.085 -31934.773 996.5171 683.72534 -1219.8981 -163.7767 -38336.231 -39251.996 -31517.171 983.48592 674.78445 -1203.9458 Loop time of 8.91e-07 on 1 procs for 0 steps with 1440 atoms 224.5% 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 | | 8.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716616 ave 716616 max 716616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716616 Ave neighs/atom = 497.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8007380251506646118 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8007380251506646118 7.8007380251506646118 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8007380251506646118 7.8007380251506646118 y final -9.0177810522622827705 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8007380251506646118 7.8007380251506646118 y final -9.0177810522622827705 9.0177810522622827705 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8007380251506646118 7.8007380251506646118 y final -9.0177810522622827705 9.0177810522622827705 z final -30.286781218633624491 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8007380251506646118 7.8007380251506646118 y final -9.0177810522622827705 9.0177810522622827705 z final -30.286781218633624491 30.286781218633624491 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8007380251506646118 7.8007380251506646118 y final -9.0177810522622827705 9.0177810522622827705 z final -30.286781218633624491 30.286781218633624491 xy final 0.022064601099532551998 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8007380251506646118 7.8007380251506646118 y final -9.0177810522622827705 9.0177810522622827705 z final -30.286781218633624491 30.286781218633624491 xy final 0.022064601099532551998 xz final -0.26322851251522644267 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8007380251506646118 7.8007380251506646118 y final -9.0177810522622827705 9.0177810522622827705 z final -30.286781218633624491 30.286781218633624491 xy final 0.022064601099532551998 xz final -0.26322851251522644267 yz final 0.55957072742187963232 remap Changing box ... triclinic box = (-7.800738 -9.0155378 -30.279247) to (7.800738 9.0155378 30.279247) with tilt (0.022059112 -0.26316303 0.55943153) triclinic box = (-7.800738 -9.0177811 -30.279247) to (7.800738 9.0177811 30.279247) with tilt (0.022059112 -0.26316303 0.55943153) triclinic box = (-7.800738 -9.0177811 -30.286781) to (7.800738 9.0177811 30.286781) with tilt (0.022059112 -0.26316303 0.55943153) triclinic box = (-7.800738 -9.0177811 -30.286781) to (7.800738 9.0177811 30.286781) with tilt (0.022064601 -0.26316303 0.55943153) triclinic box = (-7.800738 -9.0177811 -30.286781) to (7.800738 9.0177811 30.286781) with tilt (0.022064601 -0.26322851 0.55943153) triclinic box = (-7.800738 -9.0177811 -30.286781) to (7.800738 9.0177811 30.286781) with tilt (0.022064601 -0.26322851 0.55957073) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28957579 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032297118 estimated relative force accuracy = 9.7261813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0.28770258 -7.1018215 -40645.802 -41617.422 -33568.5 1029.8602 719.58134 -1285.8284 -163.7719 -40114.287 -41073.202 -33129.533 1016.393 710.17157 -1269.014 Loop time of 5.81e-07 on 1 procs for 0 steps with 1440 atoms 344.2% 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 | | 5.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716340 ave 716340 max 716340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716340 Ave neighs/atom = 497.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 496.34949526885611704 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 -7.7580474190428763137 $(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 -7.7580474190428763137 7.7580474190428763137 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 -7.7580474190428763137 7.7580474190428763137 y final -8.9684300116777642131 $(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 -7.7580474190428763137 7.7580474190428763137 y final -8.9684300116777642131 8.9684300116777642131 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 -7.7580474190428763137 7.7580474190428763137 y final -8.9684300116777642131 8.9684300116777642131 z final -30.121032664700809534 $(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 -7.7580474190428763137 7.7580474190428763137 y final -8.9684300116777642131 8.9684300116777642131 z final -30.121032664700809534 30.121032664700809534 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 -7.7580474190428763137 7.7580474190428763137 y final -8.9684300116777642131 8.9684300116777642131 z final -30.121032664700809534 30.121032664700809534 xy final 0.021943849551226655981 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7580474190428763137 7.7580474190428763137 y final -8.9684300116777642131 8.9684300116777642131 z final -30.121032664700809534 30.121032664700809534 xy final 0.021943849551226655981 xz final -0.26178795846663566182 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7580474190428763137 7.7580474190428763137 y final -8.9684300116777642131 8.9684300116777642131 z final -30.121032664700809534 30.121032664700809534 xy final 0.021943849551226655981 xz final -0.26178795846663566182 yz final 0.55650840005787938214 remap Changing box ... triclinic box = (-7.7580474 -9.0177811 -30.286781) to (7.7580474 9.0177811 30.286781) with tilt (0.022064601 -0.26322851 0.55957073) triclinic box = (-7.7580474 -8.96843 -30.286781) to (7.7580474 8.96843 30.286781) with tilt (0.022064601 -0.26322851 0.55957073) triclinic box = (-7.7580474 -8.96843 -30.121033) to (7.7580474 8.96843 30.121033) with tilt (0.022064601 -0.26322851 0.55957073) triclinic box = (-7.7580474 -8.96843 -30.121033) to (7.7580474 8.96843 30.121033) with tilt (0.02194385 -0.26322851 0.55957073) triclinic box = (-7.7580474 -8.96843 -30.121033) to (7.7580474 8.96843 30.121033) with tilt (0.02194385 -0.26178796 0.55957073) triclinic box = (-7.7580474 -8.96843 -30.121033) to (7.7580474 8.96843 30.121033) with tilt (0.02194385 -0.26178796 0.5565084) # 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) = 0.28986539 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031792609 estimated relative force accuracy = 9.5742499e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14389 0 -7.1041509 -611.60001 -616.6891 2737.0675 290.6142 -78.644048 181.54402 -163.82561 -603.60228 -608.62482 2701.2756 286.81391 -77.615641 179.17002 14400 0 -7.104158 -6.2084738 -5.8990784 -4.1275878 3.1739676 -14.44538 3.9827971 -163.82578 -6.1272872 -5.8219377 -4.0736124 3.1324625 -14.256481 3.9307151 Loop time of 0.635949 on 1 procs for 11 steps with 1440 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -163.825613098646 -163.825777001428 -163.825777000788 Force two-norm initial, final = 695.70647 2.600058 Force max component initial, final = 660.4525 1.5064522 Final line search alpha, max atom move = 2.8915972e-05 4.356053e-05 Iterations, force evaluations = 11 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26569 | 0.26569 | 0.26569 | 0.0 | 41.78 Bond | 0.1094 | 0.1094 | 0.1094 | 0.0 | 17.20 Kspace | 0.098319 | 0.098319 | 0.098319 | 0.0 | 15.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076038 | 0.00076038 | 0.00076038 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.3177e-05 | 9.3177e-05 | 9.3177e-05 | 0.0 | 0.01 Other | | 0.1617 | | | 25.42 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730824 ave 730824 max 730824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730824 Ave neighs/atom = 507.51667 Ave special neighs/atom = 10.2 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) = 0.28985457 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031816981 estimated relative force accuracy = 9.5815894e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14400 0.023064888 -7.104158 -6.2388141 -5.942857 -4.3282161 3.2056869 -14.483904 4.0375189 -163.82578 -6.1572307 -5.8651438 -4.2716172 3.163767 -14.294502 3.9847213 14456 0.00039108982 -7.104164 -1192.6629 -1308.4174 -557.87682 198.55241 -22.568646 61.886252 -163.82592 -1177.0668 -1291.3076 -550.58161 195.95599 -22.273522 61.076982 Loop time of 1.60579 on 1 procs for 56 steps with 1440 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 = -163.825776987213 -163.825915507952 -163.825915652788 Force two-norm initial, final = 17.752222 0.22456921 Force max component initial, final = 0.53188897 0.0090187455 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 56 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90861 | 0.90861 | 0.90861 | 0.0 | 56.58 Bond | 0.36476 | 0.36476 | 0.36476 | 0.0 | 22.72 Kspace | 0.3279 | 0.3279 | 0.3279 | 0.0 | 20.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026483 | 0.0026483 | 0.0026483 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001866 | | | 0.12 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730296 ave 730296 max 730296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730296 Ave neighs/atom = 507.15 Ave special neighs/atom = 10.2 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 -7.7568923274122605349 variable xhi_orig string $(xhi) variable xhi_orig string 7.7568923274122605349 variable ylo_orig string $(ylo) variable ylo_orig string -8.9671412186861889637 variable yhi_orig string $(yhi) variable yhi_orig string 8.9671412186861889637 variable zlo_orig string $(zlo) variable zlo_orig string -30.137734168382991129 variable zhi_orig string $(zhi) variable zhi_orig string 30.137734168382991129 variable xy_orig string $(xy) variable xy_orig string 0.023670836605428950683 variable xz_orig string $(xz) variable xz_orig string -0.26318410858401269925 variable yz_orig string $(yz) variable yz_orig string 0.56000733907441357928 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 -7.7181078657751989169 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7181078657751989169 7.7181078657751989169 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7181078657751989169 7.7181078657751989169 y final -8.9223055125927572817 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7181078657751989169 7.7181078657751989169 y final -8.9223055125927572817 8.9223055125927572817 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7181078657751989169 7.7181078657751989169 y final -8.9223055125927572817 8.9223055125927572817 z final -29.987045497541075179 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7181078657751989169 7.7181078657751989169 y final -8.9223055125927572817 8.9223055125927572817 z final -29.987045497541075179 29.987045497541075179 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7181078657751989169 7.7181078657751989169 y final -8.9223055125927572817 8.9223055125927572817 z final -29.987045497541075179 29.987045497541075179 xy final 0.023552482422401804091 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7181078657751989169 7.7181078657751989169 y final -8.9223055125927572817 8.9223055125927572817 z final -29.987045497541075179 29.987045497541075179 xy final 0.023552482422401804091 xz final -0.26186818804109263104 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7181078657751989169 7.7181078657751989169 y final -8.9223055125927572817 8.9223055125927572817 z final -29.987045497541075179 29.987045497541075179 xy final 0.023552482422401804091 xz final -0.26186818804109263104 yz final 0.5572073023790414803 remap Changing box ... triclinic box = (-7.7181079 -8.9671412 -30.137734) to (7.7181079 8.9671412 30.137734) with tilt (0.023670837 -0.26318411 0.56000734) triclinic box = (-7.7181079 -8.9223055 -30.137734) to (7.7181079 8.9223055 30.137734) with tilt (0.023670837 -0.26318411 0.56000734) triclinic box = (-7.7181079 -8.9223055 -29.987045) to (7.7181079 8.9223055 29.987045) with tilt (0.023670837 -0.26318411 0.56000734) triclinic box = (-7.7181079 -8.9223055 -29.987045) to (7.7181079 8.9223055 29.987045) with tilt (0.023552482 -0.26318411 0.56000734) triclinic box = (-7.7181079 -8.9223055 -29.987045) to (7.7181079 8.9223055 29.987045) with tilt (0.023552482 -0.26186819 0.56000734) triclinic box = (-7.7181079 -8.9223055 -29.987045) to (7.7181079 8.9223055 29.987045) with tilt (0.023552482 -0.26186819 0.5572073) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011861 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003136337 estimated relative force accuracy = 9.4449857e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.28721078 -7.1023315 35918.526 36701.94 33096.962 -488.07028 -764.01503 1422.3367 -163.78366 35448.829 36221.999 32664.161 -481.68791 -754.0242 1403.7372 Loop time of 1.153e-06 on 1 procs for 0 steps with 1440 atoms 173.5% 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 | | 1.153e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 743256 ave 743256 max 743256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743256 Ave neighs/atom = 516.15 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 34778.329725628100277 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 -7.7200470888570524863 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7200470888570524863 7.7200470888570524863 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7200470888570524863 7.7200470888570524863 y final -8.9245472978974298428 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7200470888570524863 7.7200470888570524863 y final -8.9245472978974298428 8.9245472978974298428 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7200470888570524863 7.7200470888570524863 y final -8.9245472978974298428 8.9245472978974298428 z final -29.994579931083169555 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7200470888570524863 7.7200470888570524863 y final -8.9245472978974298428 8.9245472978974298428 z final -29.994579931083169555 29.994579931083169555 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7200470888570524863 7.7200470888570524863 y final -8.9245472978974298428 8.9245472978974298428 z final -29.994579931083169555 29.994579931083169555 xy final 0.0235584001315531609 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7200470888570524863 7.7200470888570524863 y final -8.9245472978974298428 8.9245472978974298428 z final -29.994579931083169555 29.994579931083169555 xy final 0.0235584001315531609 xz final -0.26193398406823864555 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7200470888570524863 7.7200470888570524863 y final -8.9245472978974298428 8.9245472978974298428 z final -29.994579931083169555 29.994579931083169555 xy final 0.0235584001315531609 xz final -0.26193398406823864555 yz final 0.5573473042138100686 remap Changing box ... triclinic box = (-7.7200471 -8.9223055 -29.987045) to (7.7200471 8.9223055 29.987045) with tilt (0.023552482 -0.26186819 0.5572073) triclinic box = (-7.7200471 -8.9245473 -29.987045) to (7.7200471 8.9245473 29.987045) with tilt (0.023552482 -0.26186819 0.5572073) triclinic box = (-7.7200471 -8.9245473 -29.99458) to (7.7200471 8.9245473 29.99458) with tilt (0.023552482 -0.26186819 0.5572073) triclinic box = (-7.7200471 -8.9245473 -29.99458) to (7.7200471 8.9245473 29.99458) with tilt (0.0235584 -0.26186819 0.5572073) triclinic box = (-7.7200471 -8.9245473 -29.99458) to (7.7200471 8.9245473 29.99458) with tilt (0.0235584 -0.26193398 0.5572073) triclinic box = (-7.7200471 -8.9245473 -29.99458) to (7.7200471 8.9245473 29.99458) with tilt (0.0235584 -0.26193398 0.5573473) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010538 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031385932 estimated relative force accuracy = 9.4517802e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.27287456 -7.102516 34045.81 34783.783 31398.634 -453.39028 -726.48339 1353.6974 -163.78791 33600.602 34328.925 30988.042 -447.46142 -716.98336 1335.9955 Loop time of 7.42e-07 on 1 procs for 0 steps with 1440 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 | | 7.42e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 742728 ave 742728 max 742728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 742728 Ave neighs/atom = 515.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 32972.522930511710001 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 -7.7219863119389060557 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7219863119389060557 7.7219863119389060557 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7219863119389060557 7.7219863119389060557 y final -8.9267890832021024039 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7219863119389060557 7.7219863119389060557 y final -8.9267890832021024039 8.9267890832021024039 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7219863119389060557 7.7219863119389060557 y final -8.9267890832021024039 8.9267890832021024039 z final -30.002114364625267484 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7219863119389060557 7.7219863119389060557 y final -8.9267890832021024039 8.9267890832021024039 z final -30.002114364625267484 30.002114364625267484 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7219863119389060557 7.7219863119389060557 y final -8.9267890832021024039 8.9267890832021024039 z final -30.002114364625267484 30.002114364625267484 xy final 0.023564317840704521179 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7219863119389060557 7.7219863119389060557 y final -8.9267890832021024039 8.9267890832021024039 z final -30.002114364625267484 30.002114364625267484 xy final 0.023564317840704521179 xz final -0.26199978009538466006 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7219863119389060557 7.7219863119389060557 y final -8.9267890832021024039 8.9267890832021024039 z final -30.002114364625267484 30.002114364625267484 xy final 0.023564317840704521179 xz final -0.26199978009538466006 yz final 0.55748730604857876791 remap Changing box ... triclinic box = (-7.7219863 -8.9245473 -29.99458) to (7.7219863 8.9245473 29.99458) with tilt (0.0235584 -0.26193398 0.5573473) triclinic box = (-7.7219863 -8.9267891 -29.99458) to (7.7219863 8.9267891 29.99458) with tilt (0.0235584 -0.26193398 0.5573473) triclinic box = (-7.7219863 -8.9267891 -30.002114) to (7.7219863 8.9267891 30.002114) with tilt (0.0235584 -0.26193398 0.5573473) triclinic box = (-7.7219863 -8.9267891 -30.002114) to (7.7219863 8.9267891 30.002114) with tilt (0.023564318 -0.26193398 0.5573473) triclinic box = (-7.7219863 -8.9267891 -30.002114) to (7.7219863 8.9267891 30.002114) with tilt (0.023564318 -0.26199978 0.5573473) triclinic box = (-7.7219863 -8.9267891 -30.002114) to (7.7219863 8.9267891 30.002114) with tilt (0.023564318 -0.26199978 0.55748731) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009217 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031408506 estimated relative force accuracy = 9.4585784e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.2585359 -7.1026913 32174.681 32867.636 29701.932 -418.82304 -688.9898 1285.0606 -163.79195 31753.942 32437.835 29313.528 -413.3462 -679.98006 1268.2563 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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 | | 8.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 742128 ave 742128 max 742128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 742128 Ave neighs/atom = 515.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 31168.434600676690025 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 -7.7239255350207587369 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7239255350207587369 7.7239255350207587369 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7239255350207587369 7.7239255350207587369 y final -8.9290308685067731886 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7239255350207587369 7.7239255350207587369 y final -8.9290308685067731886 8.9290308685067731886 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7239255350207587369 7.7239255350207587369 y final -8.9290308685067731886 8.9290308685067731886 z final -30.009648798167365413 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7239255350207587369 7.7239255350207587369 y final -8.9290308685067731886 8.9290308685067731886 z final -30.009648798167365413 30.009648798167365413 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7239255350207587369 7.7239255350207587369 y final -8.9290308685067731886 8.9290308685067731886 z final -30.009648798167365413 30.009648798167365413 xy final 0.023570235549855877988 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7239255350207587369 7.7239255350207587369 y final -8.9290308685067731886 8.9290308685067731886 z final -30.009648798167365413 30.009648798167365413 xy final 0.023570235549855877988 xz final -0.26206557612253067457 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7239255350207587369 7.7239255350207587369 y final -8.9290308685067731886 8.9290308685067731886 z final -30.009648798167365413 30.009648798167365413 xy final 0.023570235549855877988 xz final -0.26206557612253067457 yz final 0.55762730788334735621 remap Changing box ... triclinic box = (-7.7239255 -8.9267891 -30.002114) to (7.7239255 8.9267891 30.002114) with tilt (0.023564318 -0.26199978 0.55748731) triclinic box = (-7.7239255 -8.9290309 -30.002114) to (7.7239255 8.9290309 30.002114) with tilt (0.023564318 -0.26199978 0.55748731) triclinic box = (-7.7239255 -8.9290309 -30.009649) to (7.7239255 8.9290309 30.009649) with tilt (0.023564318 -0.26199978 0.55748731) triclinic box = (-7.7239255 -8.9290309 -30.009649) to (7.7239255 8.9290309 30.009649) with tilt (0.023570236 -0.26199978 0.55748731) triclinic box = (-7.7239255 -8.9290309 -30.009649) to (7.7239255 8.9290309 30.009649) with tilt (0.023570236 -0.26206558 0.55748731) triclinic box = (-7.7239255 -8.9290309 -30.009649) to (7.7239255 8.9290309 30.009649) with tilt (0.023570236 -0.26206558 0.55762731) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007895 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031431093 estimated relative force accuracy = 9.4653804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.24419632 -7.1028565 30305.531 30953.183 28007.018 -384.27466 -651.59774 1216.6048 -163.79576 29909.233 30548.417 27640.778 -379.2496 -643.07697 1200.6956 Loop time of 5.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 741828 ave 741828 max 741828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 741828 Ave neighs/atom = 515.15833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 29366.142612030598684 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 -7.7258647581026114182 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7258647581026114182 7.7258647581026114182 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7258647581026114182 7.7258647581026114182 y final -8.9312726538114439734 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7258647581026114182 7.7258647581026114182 y final -8.9312726538114439734 8.9312726538114439734 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7258647581026114182 7.7258647581026114182 y final -8.9312726538114439734 8.9312726538114439734 z final -30.01718323170945979 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7258647581026114182 7.7258647581026114182 y final -8.9312726538114439734 8.9312726538114439734 z final -30.01718323170945979 30.01718323170945979 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7258647581026114182 7.7258647581026114182 y final -8.9312726538114439734 8.9312726538114439734 z final -30.01718323170945979 30.01718323170945979 xy final 0.023576153259007234797 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7258647581026114182 7.7258647581026114182 y final -8.9312726538114439734 8.9312726538114439734 z final -30.01718323170945979 30.01718323170945979 xy final 0.023576153259007234797 xz final -0.26213137214967663358 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7258647581026114182 7.7258647581026114182 y final -8.9312726538114439734 8.9312726538114439734 z final -30.01718323170945979 30.01718323170945979 xy final 0.023576153259007234797 xz final -0.26213137214967663358 yz final 0.55776730971811594451 remap Changing box ... triclinic box = (-7.7258648 -8.9290309 -30.009649) to (7.7258648 8.9290309 30.009649) with tilt (0.023570236 -0.26206558 0.55762731) triclinic box = (-7.7258648 -8.9312727 -30.009649) to (7.7258648 8.9312727 30.009649) with tilt (0.023570236 -0.26206558 0.55762731) triclinic box = (-7.7258648 -8.9312727 -30.017183) to (7.7258648 8.9312727 30.017183) with tilt (0.023570236 -0.26206558 0.55762731) triclinic box = (-7.7258648 -8.9312727 -30.017183) to (7.7258648 8.9312727 30.017183) with tilt (0.023576153 -0.26206558 0.55762731) triclinic box = (-7.7258648 -8.9312727 -30.017183) to (7.7258648 8.9312727 30.017183) with tilt (0.023576153 -0.26213137 0.55762731) triclinic box = (-7.7258648 -8.9312727 -30.017183) to (7.7258648 8.9312727 30.017183) with tilt (0.023576153 -0.26213137 0.55776731) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006573 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031453693 estimated relative force accuracy = 9.4721862e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.22985619 -7.103012 28438.121 29040.687 26313.626 -349.71842 -614.2638 1148.2324 -163.79935 28066.243 28660.93 25969.53 -345.14525 -606.23124 1133.2173 Loop time of 5.91e-07 on 1 procs for 0 steps with 1440 atoms 338.4% 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 | | 5.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 741348 ave 741348 max 741348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 741348 Ave neighs/atom = 514.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27565.567817699742591 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 -7.7278039811844640994 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7278039811844640994 7.7278039811844640994 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7278039811844640994 7.7278039811844640994 y final -8.9335144391161147581 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7278039811844640994 7.7278039811844640994 y final -8.9335144391161147581 8.9335144391161147581 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7278039811844640994 7.7278039811844640994 y final -8.9335144391161147581 8.9335144391161147581 z final -30.024717665251554166 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7278039811844640994 7.7278039811844640994 y final -8.9335144391161147581 8.9335144391161147581 z final -30.024717665251554166 30.024717665251554166 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7278039811844640994 7.7278039811844640994 y final -8.9335144391161147581 8.9335144391161147581 z final -30.024717665251554166 30.024717665251554166 xy final 0.023582070968158591606 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7278039811844640994 7.7278039811844640994 y final -8.9335144391161147581 8.9335144391161147581 z final -30.024717665251554166 30.024717665251554166 xy final 0.023582070968158591606 xz final -0.26219716817682264809 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7278039811844640994 7.7278039811844640994 y final -8.9335144391161147581 8.9335144391161147581 z final -30.024717665251554166 30.024717665251554166 xy final 0.023582070968158591606 xz final -0.26219716817682264809 yz final 0.5579073115528845328 remap Changing box ... triclinic box = (-7.727804 -8.9312727 -30.017183) to (7.727804 8.9312727 30.017183) with tilt (0.023576153 -0.26213137 0.55776731) triclinic box = (-7.727804 -8.9335144 -30.017183) to (7.727804 8.9335144 30.017183) with tilt (0.023576153 -0.26213137 0.55776731) triclinic box = (-7.727804 -8.9335144 -30.024718) to (7.727804 8.9335144 30.024718) with tilt (0.023576153 -0.26213137 0.55776731) triclinic box = (-7.727804 -8.9335144 -30.024718) to (7.727804 8.9335144 30.024718) with tilt (0.023582071 -0.26213137 0.55776731) triclinic box = (-7.727804 -8.9335144 -30.024718) to (7.727804 8.9335144 30.024718) with tilt (0.023582071 -0.26219717 0.55776731) triclinic box = (-7.727804 -8.9335144 -30.024718) to (7.727804 8.9335144 30.024718) with tilt (0.023582071 -0.26219717 0.55790731) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005252 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031476305 estimated relative force accuracy = 9.4789957e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.21551418 -7.103158 26572.435 27129.759 24621.757 -315.26087 -576.99128 1079.8316 -163.80272 26224.954 26774.991 24299.785 -311.13829 -569.44611 1065.711 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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 | | 9.62e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 740412 ave 740412 max 740412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740412 Ave neighs/atom = 514.175 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25766.576640035520541 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 -7.7297432042663176688 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7297432042663176688 7.7297432042663176688 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7297432042663176688 7.7297432042663176688 y final -8.9357562244207873192 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7297432042663176688 7.7297432042663176688 y final -8.9357562244207873192 8.9357562244207873192 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7297432042663176688 7.7297432042663176688 y final -8.9357562244207873192 8.9357562244207873192 z final -30.032252098793652095 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7297432042663176688 7.7297432042663176688 y final -8.9357562244207873192 8.9357562244207873192 z final -30.032252098793652095 30.032252098793652095 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7297432042663176688 7.7297432042663176688 y final -8.9357562244207873192 8.9357562244207873192 z final -30.032252098793652095 30.032252098793652095 xy final 0.023587988677309951885 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7297432042663176688 7.7297432042663176688 y final -8.9357562244207873192 8.9357562244207873192 z final -30.032252098793652095 30.032252098793652095 xy final 0.023587988677309951885 xz final -0.2622629642039686626 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7297432042663176688 7.7297432042663176688 y final -8.9357562244207873192 8.9357562244207873192 z final -30.032252098793652095 30.032252098793652095 xy final 0.023587988677309951885 xz final -0.2622629642039686626 yz final 0.5580473133876531211 remap Changing box ... triclinic box = (-7.7297432 -8.9335144 -30.024718) to (7.7297432 8.9335144 30.024718) with tilt (0.023582071 -0.26219717 0.55790731) triclinic box = (-7.7297432 -8.9357562 -30.024718) to (7.7297432 8.9357562 30.024718) with tilt (0.023582071 -0.26219717 0.55790731) triclinic box = (-7.7297432 -8.9357562 -30.032252) to (7.7297432 8.9357562 30.032252) with tilt (0.023582071 -0.26219717 0.55790731) triclinic box = (-7.7297432 -8.9357562 -30.032252) to (7.7297432 8.9357562 30.032252) with tilt (0.023587989 -0.26219717 0.55790731) triclinic box = (-7.7297432 -8.9357562 -30.032252) to (7.7297432 8.9357562 30.032252) with tilt (0.023587989 -0.26226296 0.55790731) triclinic box = (-7.7297432 -8.9357562 -30.032252) to (7.7297432 8.9357562 30.032252) with tilt (0.023587989 -0.26226296 0.55804731) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003931 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031498929 estimated relative force accuracy = 9.485809e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.20117026 -7.1032945 24708.565 25220.86 22931.491 -280.88305 -539.72826 1011.4601 -163.80586 24385.458 24891.054 22631.622 -277.21002 -532.67038 998.23346 Loop time of 8.81e-07 on 1 procs for 0 steps with 1440 atoms 227.0% 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 | | 8.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 739620 ave 739620 max 739620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 739620 Ave neighs/atom = 513.625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23969.377973548453156 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 -7.7316824273481712382 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7316824273481712382 7.7316824273481712382 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7316824273481712382 7.7316824273481712382 y final -8.9379980097254598803 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7316824273481712382 7.7316824273481712382 y final -8.9379980097254598803 8.9379980097254598803 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7316824273481712382 7.7316824273481712382 y final -8.9379980097254598803 8.9379980097254598803 z final -30.039786532335746472 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7316824273481712382 7.7316824273481712382 y final -8.9379980097254598803 8.9379980097254598803 z final -30.039786532335746472 30.039786532335746472 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7316824273481712382 7.7316824273481712382 y final -8.9379980097254598803 8.9379980097254598803 z final -30.039786532335746472 30.039786532335746472 xy final 0.023593906386461308694 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7316824273481712382 7.7316824273481712382 y final -8.9379980097254598803 8.9379980097254598803 z final -30.039786532335746472 30.039786532335746472 xy final 0.023593906386461308694 xz final -0.26232876023111467712 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7316824273481712382 7.7316824273481712382 y final -8.9379980097254598803 8.9379980097254598803 z final -30.039786532335746472 30.039786532335746472 xy final 0.023593906386461308694 xz final -0.26232876023111467712 yz final 0.55818731522242170939 remap Changing box ... triclinic box = (-7.7316824 -8.9357562 -30.032252) to (7.7316824 8.9357562 30.032252) with tilt (0.023587989 -0.26226296 0.55804731) triclinic box = (-7.7316824 -8.937998 -30.032252) to (7.7316824 8.937998 30.032252) with tilt (0.023587989 -0.26226296 0.55804731) triclinic box = (-7.7316824 -8.937998 -30.039787) to (7.7316824 8.937998 30.039787) with tilt (0.023587989 -0.26226296 0.55804731) triclinic box = (-7.7316824 -8.937998 -30.039787) to (7.7316824 8.937998 30.039787) with tilt (0.023593906 -0.26226296 0.55804731) triclinic box = (-7.7316824 -8.937998 -30.039787) to (7.7316824 8.937998 30.039787) with tilt (0.023593906 -0.26232876 0.55804731) triclinic box = (-7.7316824 -8.937998 -30.039787) to (7.7316824 8.937998 30.039787) with tilt (0.023593906 -0.26232876 0.55818732) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900261 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031521566 estimated relative force accuracy = 9.492626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.18682587 -7.1034201 22846.794 23313.777 21243.073 -246.35359 -502.46492 943.24751 -163.80876 22548.033 23008.909 20965.283 -243.13209 -495.89432 930.91291 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 atoms 262.8% 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 | | 7.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13108 ave 13108 max 13108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 738912 ave 738912 max 738912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738912 Ave neighs/atom = 513.13333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22174.07470797085989 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 -7.7336216504300239194 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7336216504300239194 7.7336216504300239194 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7336216504300239194 7.7336216504300239194 y final -8.9402397950301306651 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7336216504300239194 7.7336216504300239194 y final -8.9402397950301306651 8.9402397950301306651 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7336216504300239194 7.7336216504300239194 y final -8.9402397950301306651 8.9402397950301306651 z final -30.047320965877840848 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7336216504300239194 7.7336216504300239194 y final -8.9402397950301306651 8.9402397950301306651 z final -30.047320965877840848 30.047320965877840848 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7336216504300239194 7.7336216504300239194 y final -8.9402397950301306651 8.9402397950301306651 z final -30.047320965877840848 30.047320965877840848 xy final 0.023599824095612662034 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7336216504300239194 7.7336216504300239194 y final -8.9402397950301306651 8.9402397950301306651 z final -30.047320965877840848 30.047320965877840848 xy final 0.023599824095612662034 xz final -0.26239455625826063612 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7336216504300239194 7.7336216504300239194 y final -8.9402397950301306651 8.9402397950301306651 z final -30.047320965877840848 30.047320965877840848 xy final 0.023599824095612662034 xz final -0.26239455625826063612 yz final 0.55832731705719029769 remap Changing box ... triclinic box = (-7.7336217 -8.937998 -30.039787) to (7.7336217 8.937998 30.039787) with tilt (0.023593906 -0.26232876 0.55818732) triclinic box = (-7.7336217 -8.9402398 -30.039787) to (7.7336217 8.9402398 30.039787) with tilt (0.023593906 -0.26232876 0.55818732) triclinic box = (-7.7336217 -8.9402398 -30.047321) to (7.7336217 8.9402398 30.047321) with tilt (0.023593906 -0.26232876 0.55818732) triclinic box = (-7.7336217 -8.9402398 -30.047321) to (7.7336217 8.9402398 30.047321) with tilt (0.023599824 -0.26232876 0.55818732) triclinic box = (-7.7336217 -8.9402398 -30.047321) to (7.7336217 8.9402398 30.047321) with tilt (0.023599824 -0.26239456 0.55818732) triclinic box = (-7.7336217 -8.9402398 -30.047321) to (7.7336217 8.9402398 30.047321) with tilt (0.023599824 -0.26239456 0.55832732) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001289 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031544215 estimated relative force accuracy = 9.4994468e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.17248055 -7.1035372 20986.438 21408.359 19556.116 -212.02943 -465.28683 875.05633 -163.81146 20712.004 21128.408 19300.386 -209.25678 -459.20239 863.61345 Loop time of 6.22e-07 on 1 procs for 0 steps with 1440 atoms 160.8% 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 | | 6.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13052 ave 13052 max 13052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 738144 ave 738144 max 738144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738144 Ave neighs/atom = 512.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20380.265803280490218 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 -7.7355608735118766006 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7355608735118766006 7.7355608735118766006 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7355608735118766006 7.7355608735118766006 y final -8.9424815803348014498 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7355608735118766006 7.7355608735118766006 y final -8.9424815803348014498 8.9424815803348014498 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7355608735118766006 7.7355608735118766006 y final -8.9424815803348014498 8.9424815803348014498 z final -30.054855399419935225 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7355608735118766006 7.7355608735118766006 y final -8.9424815803348014498 8.9424815803348014498 z final -30.054855399419935225 30.054855399419935225 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7355608735118766006 7.7355608735118766006 y final -8.9424815803348014498 8.9424815803348014498 z final -30.054855399419935225 30.054855399419935225 xy final 0.023605741804764018843 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7355608735118766006 7.7355608735118766006 y final -8.9424815803348014498 8.9424815803348014498 z final -30.054855399419935225 30.054855399419935225 xy final 0.023605741804764018843 xz final -0.26246035228540665063 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7355608735118766006 7.7355608735118766006 y final -8.9424815803348014498 8.9424815803348014498 z final -30.054855399419935225 30.054855399419935225 xy final 0.023605741804764018843 xz final -0.26246035228540665063 yz final 0.55846731889195888598 remap Changing box ... triclinic box = (-7.7355609 -8.9402398 -30.047321) to (7.7355609 8.9402398 30.047321) with tilt (0.023599824 -0.26239456 0.55832732) triclinic box = (-7.7355609 -8.9424816 -30.047321) to (7.7355609 8.9424816 30.047321) with tilt (0.023599824 -0.26239456 0.55832732) triclinic box = (-7.7355609 -8.9424816 -30.054855) to (7.7355609 8.9424816 30.054855) with tilt (0.023599824 -0.26239456 0.55832732) triclinic box = (-7.7355609 -8.9424816 -30.054855) to (7.7355609 8.9424816 30.054855) with tilt (0.023605742 -0.26239456 0.55832732) triclinic box = (-7.7355609 -8.9424816 -30.054855) to (7.7355609 8.9424816 30.054855) with tilt (0.023605742 -0.26246035 0.55832732) triclinic box = (-7.7355609 -8.9424816 -30.054855) to (7.7355609 8.9424816 30.054855) with tilt (0.023605742 -0.26246035 0.55846732) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999969 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031566877 estimated relative force accuracy = 9.5062713e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.15813284 -7.1036438 19127.977 19505.07 17871.006 -177.66842 -428.03576 806.9979 -163.81392 18877.846 19250.008 17637.312 -175.34509 -422.43845 796.445 Loop time of 8.41e-07 on 1 procs for 0 steps with 1440 atoms 237.8% 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 | | 8.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13052 ave 13052 max 13052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 737976 ave 737976 max 737976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737976 Ave neighs/atom = 512.48333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18588.388582511142886 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 -7.73750009659373017 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.73750009659373017 7.73750009659373017 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.73750009659373017 7.73750009659373017 y final -8.9447233656394740109 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.73750009659373017 7.73750009659373017 y final -8.9447233656394740109 8.9447233656394740109 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.73750009659373017 7.73750009659373017 y final -8.9447233656394740109 8.9447233656394740109 z final -30.062389832962036706 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.73750009659373017 7.73750009659373017 y final -8.9447233656394740109 8.9447233656394740109 z final -30.062389832962036706 30.062389832962036706 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.73750009659373017 7.73750009659373017 y final -8.9447233656394740109 8.9447233656394740109 z final -30.062389832962036706 30.062389832962036706 xy final 0.023611659513915379122 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.73750009659373017 7.73750009659373017 y final -8.9447233656394740109 8.9447233656394740109 z final -30.062389832962036706 30.062389832962036706 xy final 0.023611659513915379122 xz final -0.26252614831255266514 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.73750009659373017 7.73750009659373017 y final -8.9447233656394740109 8.9447233656394740109 z final -30.062389832962036706 30.062389832962036706 xy final 0.023611659513915379122 xz final -0.26252614831255266514 yz final 0.5586073207267275853 remap Changing box ... triclinic box = (-7.7375001 -8.9424816 -30.054855) to (7.7375001 8.9424816 30.054855) with tilt (0.023605742 -0.26246035 0.55846732) triclinic box = (-7.7375001 -8.9447234 -30.054855) to (7.7375001 8.9447234 30.054855) with tilt (0.023605742 -0.26246035 0.55846732) triclinic box = (-7.7375001 -8.9447234 -30.06239) to (7.7375001 8.9447234 30.06239) with tilt (0.023605742 -0.26246035 0.55846732) triclinic box = (-7.7375001 -8.9447234 -30.06239) to (7.7375001 8.9447234 30.06239) with tilt (0.02361166 -0.26246035 0.55846732) triclinic box = (-7.7375001 -8.9447234 -30.06239) to (7.7375001 8.9447234 30.06239) with tilt (0.02361166 -0.26252615 0.55846732) triclinic box = (-7.7375001 -8.9447234 -30.06239) to (7.7375001 8.9447234 30.06239) with tilt (0.02361166 -0.26252615 0.55860732) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998649 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031589552 estimated relative force accuracy = 9.5130996e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.14378379 -7.1037409 17271.335 17603.4 16187.316 -143.37545 -391.03657 738.87616 -163.81616 17045.482 17373.205 15975.638 -141.50057 -385.92309 729.21407 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 atoms 259.4% 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 | | 7.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13052 ave 13052 max 13052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 737340 ave 737340 max 737340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737340 Ave neighs/atom = 512.04167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16798.108557717390795 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 -7.7394393196755828512 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7394393196755828512 7.7394393196755828512 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7394393196755828512 7.7394393196755828512 y final -8.9469651509441447956 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7394393196755828512 7.7394393196755828512 y final -8.9469651509441447956 8.9469651509441447956 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7394393196755828512 7.7394393196755828512 y final -8.9469651509441447956 8.9469651509441447956 z final -30.069924266504131083 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7394393196755828512 7.7394393196755828512 y final -8.9469651509441447956 8.9469651509441447956 z final -30.069924266504131083 30.069924266504131083 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7394393196755828512 7.7394393196755828512 y final -8.9469651509441447956 8.9469651509441447956 z final -30.069924266504131083 30.069924266504131083 xy final 0.023617577223066735931 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7394393196755828512 7.7394393196755828512 y final -8.9469651509441447956 8.9469651509441447956 z final -30.069924266504131083 30.069924266504131083 xy final 0.023617577223066735931 xz final -0.26259194433969867966 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7394393196755828512 7.7394393196755828512 y final -8.9469651509441447956 8.9469651509441447956 z final -30.069924266504131083 30.069924266504131083 xy final 0.023617577223066735931 xz final -0.26259194433969867966 yz final 0.5587473225614961736 remap Changing box ... triclinic box = (-7.7394393 -8.9447234 -30.06239) to (7.7394393 8.9447234 30.06239) with tilt (0.02361166 -0.26252615 0.55860732) triclinic box = (-7.7394393 -8.9469652 -30.06239) to (7.7394393 8.9469652 30.06239) with tilt (0.02361166 -0.26252615 0.55860732) triclinic box = (-7.7394393 -8.9469652 -30.069924) to (7.7394393 8.9469652 30.069924) with tilt (0.02361166 -0.26252615 0.55860732) triclinic box = (-7.7394393 -8.9469652 -30.069924) to (7.7394393 8.9469652 30.069924) with tilt (0.023617577 -0.26252615 0.55860732) triclinic box = (-7.7394393 -8.9469652 -30.069924) to (7.7394393 8.9469652 30.069924) with tilt (0.023617577 -0.26259194 0.55860732) triclinic box = (-7.7394393 -8.9469652 -30.069924) to (7.7394393 8.9469652 30.069924) with tilt (0.023617577 -0.26259194 0.55874732) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997329 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031612238 estimated relative force accuracy = 9.5199317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.12943367 -7.1038262 15417.127 15704.448 14505.309 -108.4931 -354.01601 670.9009 -163.81813 15215.522 15499.085 14315.626 -107.07437 -349.38664 662.1277 Loop time of 8.82e-07 on 1 procs for 0 steps with 1440 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 | | 8.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13052 ave 13052 max 13052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736332 ave 736332 max 736332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736332 Ave neighs/atom = 511.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15010.077802535106457 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 -7.7413785427574364206 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7413785427574364206 7.7413785427574364206 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7413785427574364206 7.7413785427574364206 y final -8.9492069362488173567 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7413785427574364206 7.7413785427574364206 y final -8.9492069362488173567 8.9492069362488173567 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7413785427574364206 7.7413785427574364206 y final -8.9492069362488173567 8.9492069362488173567 z final -30.077458700046225459 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7413785427574364206 7.7413785427574364206 y final -8.9492069362488173567 8.9492069362488173567 z final -30.077458700046225459 30.077458700046225459 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7413785427574364206 7.7413785427574364206 y final -8.9492069362488173567 8.9492069362488173567 z final -30.077458700046225459 30.077458700046225459 xy final 0.02362349493221809274 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7413785427574364206 7.7413785427574364206 y final -8.9492069362488173567 8.9492069362488173567 z final -30.077458700046225459 30.077458700046225459 xy final 0.02362349493221809274 xz final -0.26265774036684469417 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7413785427574364206 7.7413785427574364206 y final -8.9492069362488173567 8.9492069362488173567 z final -30.077458700046225459 30.077458700046225459 xy final 0.02362349493221809274 xz final -0.26265774036684469417 yz final 0.55888732439626476189 remap Changing box ... triclinic box = (-7.7413785 -8.9469652 -30.069924) to (7.7413785 8.9469652 30.069924) with tilt (0.023617577 -0.26259194 0.55874732) triclinic box = (-7.7413785 -8.9492069 -30.069924) to (7.7413785 8.9492069 30.069924) with tilt (0.023617577 -0.26259194 0.55874732) triclinic box = (-7.7413785 -8.9492069 -30.077459) to (7.7413785 8.9492069 30.077459) with tilt (0.023617577 -0.26259194 0.55874732) triclinic box = (-7.7413785 -8.9492069 -30.077459) to (7.7413785 8.9492069 30.077459) with tilt (0.023623495 -0.26259194 0.55874732) triclinic box = (-7.7413785 -8.9492069 -30.077459) to (7.7413785 8.9492069 30.077459) with tilt (0.023623495 -0.26265774 0.55874732) triclinic box = (-7.7413785 -8.9492069 -30.077459) to (7.7413785 8.9492069 30.077459) with tilt (0.023623495 -0.26265774 0.55888732) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996009 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031634938 estimated relative force accuracy = 9.5267675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.11508306 -7.1039023 13564.979 13807.387 12825.198 -73.702033 -317.18631 603.13414 -163.81988 13387.593 13626.831 12657.486 -72.738251 -313.03855 595.24712 Loop time of 6.41e-07 on 1 procs for 0 steps with 1440 atoms 156.0% 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 | | 6.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13052 ave 13052 max 13052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735828 ave 735828 max 735828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735828 Ave neighs/atom = 510.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13223.97013359477387 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 -7.7433177658392891018 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7433177658392891018 7.7433177658392891018 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7433177658392891018 7.7433177658392891018 y final -8.9514487215534881415 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7433177658392891018 7.7433177658392891018 y final -8.9514487215534881415 8.9514487215534881415 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7433177658392891018 7.7433177658392891018 y final -8.9514487215534881415 8.9514487215534881415 z final -30.084993133588319836 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7433177658392891018 7.7433177658392891018 y final -8.9514487215534881415 8.9514487215534881415 z final -30.084993133588319836 30.084993133588319836 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7433177658392891018 7.7433177658392891018 y final -8.9514487215534881415 8.9514487215534881415 z final -30.084993133588319836 30.084993133588319836 xy final 0.023629412641369449549 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7433177658392891018 7.7433177658392891018 y final -8.9514487215534881415 8.9514487215534881415 z final -30.084993133588319836 30.084993133588319836 xy final 0.023629412641369449549 xz final -0.26272353639399065317 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7433177658392891018 7.7433177658392891018 y final -8.9514487215534881415 8.9514487215534881415 z final -30.084993133588319836 30.084993133588319836 xy final 0.023629412641369449549 xz final -0.26272353639399065317 yz final 0.55902732623103335019 remap Changing box ... triclinic box = (-7.7433178 -8.9492069 -30.077459) to (7.7433178 8.9492069 30.077459) with tilt (0.023623495 -0.26265774 0.55888732) triclinic box = (-7.7433178 -8.9514487 -30.077459) to (7.7433178 8.9514487 30.077459) with tilt (0.023623495 -0.26265774 0.55888732) triclinic box = (-7.7433178 -8.9514487 -30.084993) to (7.7433178 8.9514487 30.084993) with tilt (0.023623495 -0.26265774 0.55888732) triclinic box = (-7.7433178 -8.9514487 -30.084993) to (7.7433178 8.9514487 30.084993) with tilt (0.023629413 -0.26265774 0.55888732) triclinic box = (-7.7433178 -8.9514487 -30.084993) to (7.7433178 8.9514487 30.084993) with tilt (0.023629413 -0.26272354 0.55888732) triclinic box = (-7.7433178 -8.9514487 -30.084993) to (7.7433178 8.9514487 30.084993) with tilt (0.023629413 -0.26272354 0.55902733) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994689 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031657649 estimated relative force accuracy = 9.5336071e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.10072974 -7.1039693 11713.82 11911.649 11146.699 -39.472327 -280.11948 535.43307 -163.82143 11560.641 11755.883 11000.936 -38.956158 -276.45644 528.43136 Loop time of 7.62e-07 on 1 procs for 0 steps with 1440 atoms 262.5% 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 | | 7.62e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735468 ave 735468 max 735468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735468 Ave neighs/atom = 510.74167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11439.1535206819226 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 -7.7452569889211426712 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7452569889211426712 7.7452569889211426712 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7452569889211426712 7.7452569889211426712 y final -8.9536905068581607026 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7452569889211426712 7.7452569889211426712 y final -8.9536905068581607026 8.9536905068581607026 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7452569889211426712 7.7452569889211426712 y final -8.9536905068581607026 8.9536905068581607026 z final -30.092527567130417765 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7452569889211426712 7.7452569889211426712 y final -8.9536905068581607026 8.9536905068581607026 z final -30.092527567130417765 30.092527567130417765 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7452569889211426712 7.7452569889211426712 y final -8.9536905068581607026 8.9536905068581607026 z final -30.092527567130417765 30.092527567130417765 xy final 0.023635330350520809828 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7452569889211426712 7.7452569889211426712 y final -8.9536905068581607026 8.9536905068581607026 z final -30.092527567130417765 30.092527567130417765 xy final 0.023635330350520809828 xz final -0.26278933242113666768 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7452569889211426712 7.7452569889211426712 y final -8.9536905068581607026 8.9536905068581607026 z final -30.092527567130417765 30.092527567130417765 xy final 0.023635330350520809828 xz final -0.26278933242113666768 yz final 0.55916732806580193849 remap Changing box ... triclinic box = (-7.745257 -8.9514487 -30.084993) to (7.745257 8.9514487 30.084993) with tilt (0.023629413 -0.26272354 0.55902733) triclinic box = (-7.745257 -8.9536905 -30.084993) to (7.745257 8.9536905 30.084993) with tilt (0.023629413 -0.26272354 0.55902733) triclinic box = (-7.745257 -8.9536905 -30.092528) to (7.745257 8.9536905 30.092528) with tilt (0.023629413 -0.26272354 0.55902733) triclinic box = (-7.745257 -8.9536905 -30.092528) to (7.745257 8.9536905 30.092528) with tilt (0.02363533 -0.26272354 0.55902733) triclinic box = (-7.745257 -8.9536905 -30.092528) to (7.745257 8.9536905 30.092528) with tilt (0.02363533 -0.26278933 0.55902733) triclinic box = (-7.745257 -8.9536905 -30.092528) to (7.745257 8.9536905 30.092528) with tilt (0.02363533 -0.26278933 0.55916733) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899337 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031680374 estimated relative force accuracy = 9.5404504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.086376818 -7.1040265 9864.4438 10017.874 9469.7174 -5.5617306 -243.17182 467.42104 -163.82274 9735.4491 9886.8733 9345.8844 -5.4890013 -239.99192 461.3087 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735036 ave 735036 max 735036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735036 Ave neighs/atom = 510.44167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9656.0689425488944835 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 -7.7471962120029953525 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7471962120029953525 7.7471962120029953525 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7471962120029953525 7.7471962120029953525 y final -8.9559322921628314873 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7471962120029953525 7.7471962120029953525 y final -8.9559322921628314873 8.9559322921628314873 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7471962120029953525 7.7471962120029953525 y final -8.9559322921628314873 8.9559322921628314873 z final -30.100062000672512141 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7471962120029953525 7.7471962120029953525 y final -8.9559322921628314873 8.9559322921628314873 z final -30.100062000672512141 30.100062000672512141 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7471962120029953525 7.7471962120029953525 y final -8.9559322921628314873 8.9559322921628314873 z final -30.100062000672512141 30.100062000672512141 xy final 0.023641248059672166637 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7471962120029953525 7.7471962120029953525 y final -8.9559322921628314873 8.9559322921628314873 z final -30.100062000672512141 30.100062000672512141 xy final 0.023641248059672166637 xz final -0.2628551284482826822 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7471962120029953525 7.7471962120029953525 y final -8.9559322921628314873 8.9559322921628314873 z final -30.100062000672512141 30.100062000672512141 xy final 0.023641248059672166637 xz final -0.2628551284482826822 yz final 0.55930732990057052678 remap Changing box ... triclinic box = (-7.7471962 -8.9536905 -30.092528) to (7.7471962 8.9536905 30.092528) with tilt (0.02363533 -0.26278933 0.55916733) triclinic box = (-7.7471962 -8.9559323 -30.092528) to (7.7471962 8.9559323 30.092528) with tilt (0.02363533 -0.26278933 0.55916733) triclinic box = (-7.7471962 -8.9559323 -30.100062) to (7.7471962 8.9559323 30.100062) with tilt (0.02363533 -0.26278933 0.55916733) triclinic box = (-7.7471962 -8.9559323 -30.100062) to (7.7471962 8.9559323 30.100062) with tilt (0.023641248 -0.26278933 0.55916733) triclinic box = (-7.7471962 -8.9559323 -30.100062) to (7.7471962 8.9559323 30.100062) with tilt (0.023641248 -0.26285513 0.55916733) triclinic box = (-7.7471962 -8.9559323 -30.100062) to (7.7471962 8.9559323 30.100062) with tilt (0.023641248 -0.26285513 0.55930733) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899205 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003170311 estimated relative force accuracy = 9.5472975e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.072022415 -7.1040744 8016.9818 8125.5005 7794.373 28.576043 -206.34439 399.73707 -163.82385 7912.1458 8019.2455 7692.448 28.202361 -203.64608 394.50981 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 atoms 262.8% 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 | | 7.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13018 ave 13018 max 13018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734316 ave 734316 max 734316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734316 Ave neighs/atom = 509.94167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7874.6131382605426552 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 -7.7491354350848480337 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7491354350848480337 7.7491354350848480337 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7491354350848480337 7.7491354350848480337 y final -8.958174077467502272 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7491354350848480337 7.7491354350848480337 y final -8.958174077467502272 8.958174077467502272 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7491354350848480337 7.7491354350848480337 y final -8.958174077467502272 8.958174077467502272 z final -30.107596434214606518 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7491354350848480337 7.7491354350848480337 y final -8.958174077467502272 8.958174077467502272 z final -30.107596434214606518 30.107596434214606518 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7491354350848480337 7.7491354350848480337 y final -8.958174077467502272 8.958174077467502272 z final -30.107596434214606518 30.107596434214606518 xy final 0.023647165768823519977 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7491354350848480337 7.7491354350848480337 y final -8.958174077467502272 8.958174077467502272 z final -30.107596434214606518 30.107596434214606518 xy final 0.023647165768823519977 xz final -0.26292092447542869671 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7491354350848480337 7.7491354350848480337 y final -8.958174077467502272 8.958174077467502272 z final -30.107596434214606518 30.107596434214606518 xy final 0.023647165768823519977 xz final -0.26292092447542869671 yz final 0.55944733173533911508 remap Changing box ... triclinic box = (-7.7491354 -8.9559323 -30.100062) to (7.7491354 8.9559323 30.100062) with tilt (0.023641248 -0.26285513 0.55930733) triclinic box = (-7.7491354 -8.9581741 -30.100062) to (7.7491354 8.9581741 30.100062) with tilt (0.023641248 -0.26285513 0.55930733) triclinic box = (-7.7491354 -8.9581741 -30.107596) to (7.7491354 8.9581741 30.107596) with tilt (0.023641248 -0.26285513 0.55930733) triclinic box = (-7.7491354 -8.9581741 -30.107596) to (7.7491354 8.9581741 30.107596) with tilt (0.023647166 -0.26285513 0.55930733) triclinic box = (-7.7491354 -8.9581741 -30.107596) to (7.7491354 8.9581741 30.107596) with tilt (0.023647166 -0.26292092 0.55930733) triclinic box = (-7.7491354 -8.9581741 -30.107596) to (7.7491354 8.9581741 30.107596) with tilt (0.023647166 -0.26292092 0.55944733) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990731 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003172586 estimated relative force accuracy = 9.5541484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.057666345 -7.1041114 6171.8211 6235.1421 6120.6773 62.635243 -169.55208 332.20832 -163.8247 6091.1138 6153.6068 6040.6388 61.816179 -167.33489 327.86413 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 atoms 224.2% 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 | | 8.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13018 ave 13018 max 13018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733716 ave 733716 max 733716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733716 Ave neighs/atom = 509.525 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6095.1198135464510415 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 -7.7510746581667007149 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7510746581667007149 7.7510746581667007149 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7510746581667007149 7.7510746581667007149 y final -8.9604158627721748331 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7510746581667007149 7.7510746581667007149 y final -8.9604158627721748331 8.9604158627721748331 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7510746581667007149 7.7510746581667007149 y final -8.9604158627721748331 8.9604158627721748331 z final -30.115130867756704447 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7510746581667007149 7.7510746581667007149 y final -8.9604158627721748331 8.9604158627721748331 z final -30.115130867756704447 30.115130867756704447 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7510746581667007149 7.7510746581667007149 y final -8.9604158627721748331 8.9604158627721748331 z final -30.115130867756704447 30.115130867756704447 xy final 0.023653083477974876786 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7510746581667007149 7.7510746581667007149 y final -8.9604158627721748331 8.9604158627721748331 z final -30.115130867756704447 30.115130867756704447 xy final 0.023653083477974876786 xz final -0.26298672050257465571 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7510746581667007149 7.7510746581667007149 y final -8.9604158627721748331 8.9604158627721748331 z final -30.115130867756704447 30.115130867756704447 xy final 0.023653083477974876786 xz final -0.26298672050257465571 yz final 0.55958733357010770337 remap Changing box ... triclinic box = (-7.7510747 -8.9581741 -30.107596) to (7.7510747 8.9581741 30.107596) with tilt (0.023647166 -0.26292092 0.55944733) triclinic box = (-7.7510747 -8.9604159 -30.107596) to (7.7510747 8.9604159 30.107596) with tilt (0.023647166 -0.26292092 0.55944733) triclinic box = (-7.7510747 -8.9604159 -30.115131) to (7.7510747 8.9604159 30.115131) with tilt (0.023647166 -0.26292092 0.55944733) triclinic box = (-7.7510747 -8.9604159 -30.115131) to (7.7510747 8.9604159 30.115131) with tilt (0.023653083 -0.26292092 0.55944733) triclinic box = (-7.7510747 -8.9604159 -30.115131) to (7.7510747 8.9604159 30.115131) with tilt (0.023653083 -0.26298672 0.55944733) triclinic box = (-7.7510747 -8.9604159 -30.115131) to (7.7510747 8.9604159 30.115131) with tilt (0.023653083 -0.26298672 0.55958733) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989412 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031748621 estimated relative force accuracy = 9.561003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.043308663 -7.1041391 4328.0406 4346.7143 4448.6495 96.462244 -132.6324 264.36177 -163.82534 4271.444 4289.8735 4390.4757 95.200833 -130.898 260.90478 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 atoms 246.6% 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 | | 8.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732660 ave 732660 max 732660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732660 Ave neighs/atom = 508.79167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4317.264405830483156 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 -7.7530138812485551725 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7530138812485551725 7.7530138812485551725 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7530138812485551725 7.7530138812485551725 y final -8.9626576480768456179 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7530138812485551725 7.7530138812485551725 y final -8.9626576480768456179 8.9626576480768456179 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7530138812485551725 7.7530138812485551725 y final -8.9626576480768456179 8.9626576480768456179 z final -30.122665301298802376 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7530138812485551725 7.7530138812485551725 y final -8.9626576480768456179 8.9626576480768456179 z final -30.122665301298802376 30.122665301298802376 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7530138812485551725 7.7530138812485551725 y final -8.9626576480768456179 8.9626576480768456179 z final -30.122665301298802376 30.122665301298802376 xy final 0.023659001187126237065 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7530138812485551725 7.7530138812485551725 y final -8.9626576480768456179 8.9626576480768456179 z final -30.122665301298802376 30.122665301298802376 xy final 0.023659001187126237065 xz final -0.26305251652972072574 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7530138812485551725 7.7530138812485551725 y final -8.9626576480768456179 8.9626576480768456179 z final -30.122665301298802376 30.122665301298802376 xy final 0.023659001187126237065 xz final -0.26305251652972072574 yz final 0.55972733540487640269 remap Changing box ... triclinic box = (-7.7530139 -8.9604159 -30.115131) to (7.7530139 8.9604159 30.115131) with tilt (0.023653083 -0.26298672 0.55958733) triclinic box = (-7.7530139 -8.9626576 -30.115131) to (7.7530139 8.9626576 30.115131) with tilt (0.023653083 -0.26298672 0.55958733) triclinic box = (-7.7530139 -8.9626576 -30.122665) to (7.7530139 8.9626576 30.122665) with tilt (0.023653083 -0.26298672 0.55958733) triclinic box = (-7.7530139 -8.9626576 -30.122665) to (7.7530139 8.9626576 30.122665) with tilt (0.023659001 -0.26298672 0.55958733) triclinic box = (-7.7530139 -8.9626576 -30.122665) to (7.7530139 8.9626576 30.122665) with tilt (0.023659001 -0.26305252 0.55958733) triclinic box = (-7.7530139 -8.9626576 -30.122665) to (7.7530139 8.9626576 30.122665) with tilt (0.023659001 -0.26305252 0.55972734) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988094 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031771395 estimated relative force accuracy = 9.5678614e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.028951322 -7.1041566 2486.5764 2459.9996 2778.2335 130.56619 -95.94982 196.80585 -163.82574 2454.0601 2427.8309 2741.9033 128.85881 -94.69511 194.23228 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 atoms 256.1% 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 | | 7.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12986 ave 12986 max 12986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731484 ave 731484 max 731484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731484 Ave neighs/atom = 507.975 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2541.2647580631773963 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 -7.7549531043304078537 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7549531043304078537 7.7549531043304078537 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7549531043304078537 7.7549531043304078537 y final -8.964899433381518179 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7549531043304078537 7.7549531043304078537 y final -8.964899433381518179 8.964899433381518179 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7549531043304078537 7.7549531043304078537 y final -8.964899433381518179 8.964899433381518179 z final -30.130199734840896753 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7549531043304078537 7.7549531043304078537 y final -8.964899433381518179 8.964899433381518179 z final -30.130199734840896753 30.130199734840896753 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7549531043304078537 7.7549531043304078537 y final -8.964899433381518179 8.964899433381518179 z final -30.130199734840896753 30.130199734840896753 xy final 0.023664918896277593874 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7549531043304078537 7.7549531043304078537 y final -8.964899433381518179 8.964899433381518179 z final -30.130199734840896753 30.130199734840896753 xy final 0.023664918896277593874 xz final -0.26311831255686668474 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7549531043304078537 7.7549531043304078537 y final -8.964899433381518179 8.964899433381518179 z final -30.130199734840896753 30.130199734840896753 xy final 0.023664918896277593874 xz final -0.26311831255686668474 yz final 0.55986733723964499099 remap Changing box ... triclinic box = (-7.7549531 -8.9626576 -30.122665) to (7.7549531 8.9626576 30.122665) with tilt (0.023659001 -0.26305252 0.55972734) triclinic box = (-7.7549531 -8.9648994 -30.122665) to (7.7549531 8.9648994 30.122665) with tilt (0.023659001 -0.26305252 0.55972734) triclinic box = (-7.7549531 -8.9648994 -30.1302) to (7.7549531 8.9648994 30.1302) with tilt (0.023659001 -0.26305252 0.55972734) triclinic box = (-7.7549531 -8.9648994 -30.1302) to (7.7549531 8.9648994 30.1302) with tilt (0.023664919 -0.26305252 0.55972734) triclinic box = (-7.7549531 -8.9648994 -30.1302) to (7.7549531 8.9648994 30.1302) with tilt (0.023664919 -0.26311831 0.55972734) triclinic box = (-7.7549531 -8.9648994 -30.1302) to (7.7549531 8.9648994 30.1302) with tilt (0.023664919 -0.26311831 0.55986734) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986775 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031794182 estimated relative force accuracy = 9.5747235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.014589663 -7.1041654 646.00139 574.82725 1109.3365 164.58568 -59.276728 129.40948 -163.82595 637.5538 567.31039 1094.83 162.43344 -58.501582 127.71723 Loop time of 6.11e-07 on 1 procs for 0 steps with 1440 atoms 327.3% 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 | | 6.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12970 ave 12970 max 12970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730944 ave 730944 max 730944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730944 Ave neighs/atom = 507.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 766.5647345285966594 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 -7.7568923274122605349 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7568923274122605349 7.7568923274122605349 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7568923274122605349 7.7568923274122605349 y final -8.9671412186861889637 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7568923274122605349 7.7568923274122605349 y final -8.9671412186861889637 8.9671412186861889637 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7568923274122605349 7.7568923274122605349 y final -8.9671412186861889637 8.9671412186861889637 z final -30.137734168382991129 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7568923274122605349 7.7568923274122605349 y final -8.9671412186861889637 8.9671412186861889637 z final -30.137734168382991129 30.137734168382991129 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7568923274122605349 7.7568923274122605349 y final -8.9671412186861889637 8.9671412186861889637 z final -30.137734168382991129 30.137734168382991129 xy final 0.023670836605428950683 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7568923274122605349 7.7568923274122605349 y final -8.9671412186861889637 8.9671412186861889637 z final -30.137734168382991129 30.137734168382991129 xy final 0.023670836605428950683 xz final -0.26318410858401269925 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7568923274122605349 7.7568923274122605349 y final -8.9671412186861889637 8.9671412186861889637 z final -30.137734168382991129 30.137734168382991129 xy final 0.023670836605428950683 xz final -0.26318410858401269925 yz final 0.56000733907441357928 remap Changing box ... triclinic box = (-7.7568923 -8.9648994 -30.1302) to (7.7568923 8.9648994 30.1302) with tilt (0.023664919 -0.26311831 0.55986734) triclinic box = (-7.7568923 -8.9671412 -30.1302) to (7.7568923 8.9671412 30.1302) with tilt (0.023664919 -0.26311831 0.55986734) triclinic box = (-7.7568923 -8.9671412 -30.137734) to (7.7568923 8.9671412 30.137734) with tilt (0.023664919 -0.26311831 0.55986734) triclinic box = (-7.7568923 -8.9671412 -30.137734) to (7.7568923 8.9671412 30.137734) with tilt (0.023670837 -0.26311831 0.55986734) triclinic box = (-7.7568923 -8.9671412 -30.137734) to (7.7568923 8.9671412 30.137734) with tilt (0.023670837 -0.26318411 0.55986734) triclinic box = (-7.7568923 -8.9671412 -30.137734) to (7.7568923 8.9671412 30.137734) with tilt (0.023670837 -0.26318411 0.56000734) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28985457 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031816981 estimated relative force accuracy = 9.5815894e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.00039108982 -7.104164 -1192.6629 -1308.4174 -557.87682 198.55241 -22.568646 61.886252 -163.82592 -1177.0668 -1291.3076 -550.58161 195.95599 -22.273522 61.076982 Loop time of 1.132e-06 on 1 procs for 0 steps with 1440 atoms 176.7% 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 | | 1.132e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730248 ave 730248 max 730248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730248 Ave neighs/atom = 507.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7588315504941141043 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7588315504941141043 7.7588315504941141043 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7588315504941141043 7.7588315504941141043 y final -8.9693830039908615248 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7588315504941141043 7.7588315504941141043 y final -8.9693830039908615248 8.9693830039908615248 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7588315504941141043 7.7588315504941141043 y final -8.9693830039908615248 8.9693830039908615248 z final -30.145268601925089058 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7588315504941141043 7.7588315504941141043 y final -8.9693830039908615248 8.9693830039908615248 z final -30.145268601925089058 30.145268601925089058 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7588315504941141043 7.7588315504941141043 y final -8.9693830039908615248 8.9693830039908615248 z final -30.145268601925089058 30.145268601925089058 xy final 0.023676754314580310962 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7588315504941141043 7.7588315504941141043 y final -8.9693830039908615248 8.9693830039908615248 z final -30.145268601925089058 30.145268601925089058 xy final 0.023676754314580310962 xz final -0.26324990461115871376 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7588315504941141043 7.7588315504941141043 y final -8.9693830039908615248 8.9693830039908615248 z final -30.145268601925089058 30.145268601925089058 xy final 0.023676754314580310962 xz final -0.26324990461115871376 yz final 0.5601473409091822786 remap Changing box ... triclinic box = (-7.7588316 -8.9671412 -30.137734) to (7.7588316 8.9671412 30.137734) with tilt (0.023670837 -0.26318411 0.56000734) triclinic box = (-7.7588316 -8.969383 -30.137734) to (7.7588316 8.969383 30.137734) with tilt (0.023670837 -0.26318411 0.56000734) triclinic box = (-7.7588316 -8.969383 -30.145269) to (7.7588316 8.969383 30.145269) with tilt (0.023670837 -0.26318411 0.56000734) triclinic box = (-7.7588316 -8.969383 -30.145269) to (7.7588316 8.969383 30.145269) with tilt (0.023676754 -0.26318411 0.56000734) triclinic box = (-7.7588316 -8.969383 -30.145269) to (7.7588316 8.969383 30.145269) with tilt (0.023676754 -0.2632499 0.56000734) triclinic box = (-7.7588316 -8.969383 -30.145269) to (7.7588316 8.969383 30.145269) with tilt (0.023676754 -0.2632499 0.56014734) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984139 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031839793 estimated relative force accuracy = 9.5884591e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.014749705 -7.104152 -3029.3223 -3188.7437 -2223.4766 231.82853 14.154243 -5.6767615 -163.82564 -2989.7087 -3147.0453 -2194.4008 228.79697 13.969151 -5.602528 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 atoms 234.7% 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 | | 8.52e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729732 ave 729732 max 729732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729732 Ave neighs/atom = 506.75833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7607707735759658974 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7607707735759658974 7.7607707735759658974 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7607707735759658974 7.7607707735759658974 y final -8.9716247892955323096 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7607707735759658974 7.7607707735759658974 y final -8.9716247892955323096 8.9716247892955323096 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7607707735759658974 7.7607707735759658974 y final -8.9716247892955323096 8.9716247892955323096 z final -30.152803035467179882 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7607707735759658974 7.7607707735759658974 y final -8.9716247892955323096 8.9716247892955323096 z final -30.152803035467179882 30.152803035467179882 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7607707735759658974 7.7607707735759658974 y final -8.9716247892955323096 8.9716247892955323096 z final -30.152803035467179882 30.152803035467179882 xy final 0.023682672023731664301 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7607707735759658974 7.7607707735759658974 y final -8.9716247892955323096 8.9716247892955323096 z final -30.152803035467179882 30.152803035467179882 xy final 0.023682672023731664301 xz final -0.26331570063830467276 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7607707735759658974 7.7607707735759658974 y final -8.9716247892955323096 8.9716247892955323096 z final -30.152803035467179882 30.152803035467179882 xy final 0.023682672023731664301 xz final -0.26331570063830467276 yz final 0.56028734274395075587 remap Changing box ... triclinic box = (-7.7607708 -8.969383 -30.145269) to (7.7607708 8.969383 30.145269) with tilt (0.023676754 -0.2632499 0.56014734) triclinic box = (-7.7607708 -8.9716248 -30.145269) to (7.7607708 8.9716248 30.145269) with tilt (0.023676754 -0.2632499 0.56014734) triclinic box = (-7.7607708 -8.9716248 -30.152803) to (7.7607708 8.9716248 30.152803) with tilt (0.023676754 -0.2632499 0.56014734) triclinic box = (-7.7607708 -8.9716248 -30.152803) to (7.7607708 8.9716248 30.152803) with tilt (0.023682672 -0.2632499 0.56014734) triclinic box = (-7.7607708 -8.9716248 -30.152803) to (7.7607708 8.9716248 30.152803) with tilt (0.023682672 -0.2633157 0.56014734) triclinic box = (-7.7607708 -8.9716248 -30.152803) to (7.7607708 8.9716248 30.152803) with tilt (0.023682672 -0.2633157 0.56028734) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28982821 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031862617 estimated relative force accuracy = 9.5953325e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.029108795 -7.1041314 -4864.6958 -5068.6078 -3887.5742 265.67955 50.798887 -72.937704 -163.82516 -4801.0815 -5002.327 -3836.7374 262.20533 50.134604 -71.983917 Loop time of 8.41e-07 on 1 procs for 0 steps with 1440 atoms 237.8% 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 | | 8.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12934 ave 12934 max 12934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729204 ave 729204 max 729204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729204 Ave neighs/atom = 506.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7627099966578203549 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7627099966578203549 7.7627099966578203549 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7627099966578203549 7.7627099966578203549 y final -8.9738665746002030943 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7627099966578203549 7.7627099966578203549 y final -8.9738665746002030943 8.9738665746002030943 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7627099966578203549 7.7627099966578203549 y final -8.9738665746002030943 8.9738665746002030943 z final -30.160337469009277811 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7627099966578203549 7.7627099966578203549 y final -8.9738665746002030943 8.9738665746002030943 z final -30.160337469009277811 30.160337469009277811 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7627099966578203549 7.7627099966578203549 y final -8.9738665746002030943 8.9738665746002030943 z final -30.160337469009277811 30.160337469009277811 xy final 0.02368858973288302458 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7627099966578203549 7.7627099966578203549 y final -8.9738665746002030943 8.9738665746002030943 z final -30.160337469009277811 30.160337469009277811 xy final 0.02368858973288302458 xz final -0.26338149666545074279 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7627099966578203549 7.7627099966578203549 y final -8.9738665746002030943 8.9738665746002030943 z final -30.160337469009277811 30.160337469009277811 xy final 0.02368858973288302458 xz final -0.26338149666545074279 yz final 0.56042734457871945519 remap Changing box ... triclinic box = (-7.76271 -8.9716248 -30.152803) to (7.76271 8.9716248 30.152803) with tilt (0.023682672 -0.2633157 0.56028734) triclinic box = (-7.76271 -8.9738666 -30.152803) to (7.76271 8.9738666 30.152803) with tilt (0.023682672 -0.2633157 0.56028734) triclinic box = (-7.76271 -8.9738666 -30.160337) to (7.76271 8.9738666 30.160337) with tilt (0.023682672 -0.2633157 0.56028734) triclinic box = (-7.76271 -8.9738666 -30.160337) to (7.76271 8.9738666 30.160337) with tilt (0.02368859 -0.2633157 0.56028734) triclinic box = (-7.76271 -8.9738666 -30.160337) to (7.76271 8.9738666 30.160337) with tilt (0.02368859 -0.2633815 0.56028734) triclinic box = (-7.76271 -8.9738666 -30.160337) to (7.76271 8.9738666 30.160337) with tilt (0.02368859 -0.2633815 0.56042734) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981503 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031885454 estimated relative force accuracy = 9.6022097e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.043470341 -7.1041006 -6698.2836 -6946.3623 -5550.0572 299.57484 87.367497 -140.20231 -163.82445 -6610.692 -6855.5265 -5477.4806 295.65738 86.225016 -138.36892 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12888 ave 12888 max 12888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728796 ave 728796 max 728796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728796 Ave neighs/atom = 506.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.764649219739672148 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.764649219739672148 7.764649219739672148 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.764649219739672148 7.764649219739672148 y final -8.976108359904873879 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.764649219739672148 7.764649219739672148 y final -8.976108359904873879 8.976108359904873879 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.764649219739672148 7.764649219739672148 y final -8.976108359904873879 8.976108359904873879 z final -30.167871902551372187 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.764649219739672148 7.764649219739672148 y final -8.976108359904873879 8.976108359904873879 z final -30.167871902551372187 30.167871902551372187 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.764649219739672148 7.764649219739672148 y final -8.976108359904873879 8.976108359904873879 z final -30.167871902551372187 30.167871902551372187 xy final 0.02369450744203437792 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.764649219739672148 7.764649219739672148 y final -8.976108359904873879 8.976108359904873879 z final -30.167871902551372187 30.167871902551372187 xy final 0.02369450744203437792 xz final -0.26344729269259670179 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.764649219739672148 7.764649219739672148 y final -8.976108359904873879 8.976108359904873879 z final -30.167871902551372187 30.167871902551372187 xy final 0.02369450744203437792 xz final -0.26344729269259670179 yz final 0.56056734641348793247 remap Changing box ... triclinic box = (-7.7646492 -8.9738666 -30.160337) to (7.7646492 8.9738666 30.160337) with tilt (0.02368859 -0.2633815 0.56042734) triclinic box = (-7.7646492 -8.9761084 -30.160337) to (7.7646492 8.9761084 30.160337) with tilt (0.02368859 -0.2633815 0.56042734) triclinic box = (-7.7646492 -8.9761084 -30.167872) to (7.7646492 8.9761084 30.167872) with tilt (0.02368859 -0.2633815 0.56042734) triclinic box = (-7.7646492 -8.9761084 -30.167872) to (7.7646492 8.9761084 30.167872) with tilt (0.023694507 -0.2633815 0.56042734) triclinic box = (-7.7646492 -8.9761084 -30.167872) to (7.7646492 8.9761084 30.167872) with tilt (0.023694507 -0.26344729 0.56042734) triclinic box = (-7.7646492 -8.9761084 -30.167872) to (7.7646492 8.9761084 30.167872) with tilt (0.023694507 -0.26344729 0.56056735) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980186 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031908303 estimated relative force accuracy = 9.6090907e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.057834755 -7.1040604 -8529.9501 -8822.4896 -7210.9352 333.3293 123.8454 -207.31063 -163.82353 -8418.4063 -8707.1202 -7116.6397 328.97044 122.22591 -204.59968 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 atoms 266.3% 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 | | 7.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728604 ave 728604 max 728604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728604 Ave neighs/atom = 505.975 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7665884428215257174 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7665884428215257174 7.7665884428215257174 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7665884428215257174 7.7665884428215257174 y final -8.9783501452095464401 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7665884428215257174 7.7665884428215257174 y final -8.9783501452095464401 8.9783501452095464401 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7665884428215257174 7.7665884428215257174 y final -8.9783501452095464401 8.9783501452095464401 z final -30.175406336093470117 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7665884428215257174 7.7665884428215257174 y final -8.9783501452095464401 8.9783501452095464401 z final -30.175406336093470117 30.175406336093470117 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7665884428215257174 7.7665884428215257174 y final -8.9783501452095464401 8.9783501452095464401 z final -30.175406336093470117 30.175406336093470117 xy final 0.023700425151185734729 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7665884428215257174 7.7665884428215257174 y final -8.9783501452095464401 8.9783501452095464401 z final -30.175406336093470117 30.175406336093470117 xy final 0.023700425151185734729 xz final -0.2635130887197427163 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7665884428215257174 7.7665884428215257174 y final -8.9783501452095464401 8.9783501452095464401 z final -30.175406336093470117 30.175406336093470117 xy final 0.023700425151185734729 xz final -0.2635130887197427163 yz final 0.56070734824825663178 remap Changing box ... triclinic box = (-7.7665884 -8.9761084 -30.167872) to (7.7665884 8.9761084 30.167872) with tilt (0.023694507 -0.26344729 0.56056735) triclinic box = (-7.7665884 -8.9783501 -30.167872) to (7.7665884 8.9783501 30.167872) with tilt (0.023694507 -0.26344729 0.56056735) triclinic box = (-7.7665884 -8.9783501 -30.175406) to (7.7665884 8.9783501 30.175406) with tilt (0.023694507 -0.26344729 0.56056735) triclinic box = (-7.7665884 -8.9783501 -30.175406) to (7.7665884 8.9783501 30.175406) with tilt (0.023700425 -0.26344729 0.56056735) triclinic box = (-7.7665884 -8.9783501 -30.175406) to (7.7665884 8.9783501 30.175406) with tilt (0.023700425 -0.26351309 0.56056735) triclinic box = (-7.7665884 -8.9783501 -30.175406) to (7.7665884 8.9783501 30.175406) with tilt (0.023700425 -0.26351309 0.56070735) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28978869 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031931165 estimated relative force accuracy = 9.6159754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.07219781 -7.1040105 -10360.004 -10696.68 -8870.2726 367.07775 160.41411 -274.44449 -163.82237 -10224.529 -10556.803 -8754.2784 362.27757 158.31642 -270.85565 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 atoms 259.4% 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 | | 7.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727596 ave 727596 max 727596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727596 Ave neighs/atom = 505.275 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7685276659033792868 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7685276659033792868 7.7685276659033792868 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7685276659033792868 7.7685276659033792868 y final -8.9805919305142190012 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7685276659033792868 7.7685276659033792868 y final -8.9805919305142190012 8.9805919305142190012 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7685276659033792868 7.7685276659033792868 y final -8.9805919305142190012 8.9805919305142190012 z final -30.182940769635568046 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7685276659033792868 7.7685276659033792868 y final -8.9805919305142190012 8.9805919305142190012 z final -30.182940769635568046 30.182940769635568046 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7685276659033792868 7.7685276659033792868 y final -8.9805919305142190012 8.9805919305142190012 z final -30.182940769635568046 30.182940769635568046 xy final 0.023706342860337095008 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7685276659033792868 7.7685276659033792868 y final -8.9805919305142190012 8.9805919305142190012 z final -30.182940769635568046 30.182940769635568046 xy final 0.023706342860337095008 xz final -0.26357888474688873082 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7685276659033792868 7.7685276659033792868 y final -8.9805919305142190012 8.9805919305142190012 z final -30.182940769635568046 30.182940769635568046 xy final 0.023706342860337095008 xz final -0.26357888474688873082 yz final 0.56084735008302522008 remap Changing box ... triclinic box = (-7.7685277 -8.9783501 -30.175406) to (7.7685277 8.9783501 30.175406) with tilt (0.023700425 -0.26351309 0.56070735) triclinic box = (-7.7685277 -8.9805919 -30.175406) to (7.7685277 8.9805919 30.175406) with tilt (0.023700425 -0.26351309 0.56070735) triclinic box = (-7.7685277 -8.9805919 -30.182941) to (7.7685277 8.9805919 30.182941) with tilt (0.023700425 -0.26351309 0.56070735) triclinic box = (-7.7685277 -8.9805919 -30.182941) to (7.7685277 8.9805919 30.182941) with tilt (0.023706343 -0.26351309 0.56070735) triclinic box = (-7.7685277 -8.9805919 -30.182941) to (7.7685277 8.9805919 30.182941) with tilt (0.023706343 -0.26357888 0.56070735) triclinic box = (-7.7685277 -8.9805919 -30.182941) to (7.7685277 8.9805919 30.182941) with tilt (0.023706343 -0.26357888 0.56084735) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28977552 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031954039 estimated relative force accuracy = 9.6228639e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.086562675 -7.1039504 -12188.044 -12568.988 -10527.751 400.9287 196.88588 -341.61376 -163.82099 -12028.665 -12404.626 -10390.083 395.68587 194.31126 -337.14656 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 atoms 249.7% 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 | | 8.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727308 ave 727308 max 727308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727308 Ave neighs/atom = 505.075 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7704668889852310798 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7704668889852310798 7.7704668889852310798 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7704668889852310798 7.7704668889852310798 y final -8.982833715818889786 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7704668889852310798 7.7704668889852310798 y final -8.982833715818889786 8.982833715818889786 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7704668889852310798 7.7704668889852310798 y final -8.982833715818889786 8.982833715818889786 z final -30.190475203177658869 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7704668889852310798 7.7704668889852310798 y final -8.982833715818889786 8.982833715818889786 z final -30.190475203177658869 30.190475203177658869 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7704668889852310798 7.7704668889852310798 y final -8.982833715818889786 8.982833715818889786 z final -30.190475203177658869 30.190475203177658869 xy final 0.023712260569488448347 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7704668889852310798 7.7704668889852310798 y final -8.982833715818889786 8.982833715818889786 z final -30.190475203177658869 30.190475203177658869 xy final 0.023712260569488448347 xz final -0.26364468077403468982 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7704668889852310798 7.7704668889852310798 y final -8.982833715818889786 8.982833715818889786 z final -30.190475203177658869 30.190475203177658869 xy final 0.023712260569488448347 xz final -0.26364468077403468982 yz final 0.56098735191779380838 remap Changing box ... triclinic box = (-7.7704669 -8.9805919 -30.182941) to (7.7704669 8.9805919 30.182941) with tilt (0.023706343 -0.26357888 0.56084735) triclinic box = (-7.7704669 -8.9828337 -30.182941) to (7.7704669 8.9828337 30.182941) with tilt (0.023706343 -0.26357888 0.56084735) triclinic box = (-7.7704669 -8.9828337 -30.190475) to (7.7704669 8.9828337 30.190475) with tilt (0.023706343 -0.26357888 0.56084735) triclinic box = (-7.7704669 -8.9828337 -30.190475) to (7.7704669 8.9828337 30.190475) with tilt (0.023712261 -0.26357888 0.56084735) triclinic box = (-7.7704669 -8.9828337 -30.190475) to (7.7704669 8.9828337 30.190475) with tilt (0.023712261 -0.26364468 0.56084735) triclinic box = (-7.7704669 -8.9828337 -30.190475) to (7.7704669 8.9828337 30.190475) with tilt (0.023712261 -0.26364468 0.56098735) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28976235 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031976925 estimated relative force accuracy = 9.6297561e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.10092918 -7.1038805 -14014.325 -14439.609 -12183.556 434.60389 233.22721 -408.63585 -163.81938 -13831.064 -14250.787 -12024.235 428.92069 230.17736 -403.29223 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726588 ave 726588 max 726588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726588 Ave neighs/atom = 504.575 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7724061120670846492 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7724061120670846492 7.7724061120670846492 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7724061120670846492 7.7724061120670846492 y final -8.9850755011235605707 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7724061120670846492 7.7724061120670846492 y final -8.9850755011235605707 8.9850755011235605707 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7724061120670846492 7.7724061120670846492 y final -8.9850755011235605707 8.9850755011235605707 z final -30.198009636719756799 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7724061120670846492 7.7724061120670846492 y final -8.9850755011235605707 8.9850755011235605707 z final -30.198009636719756799 30.198009636719756799 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7724061120670846492 7.7724061120670846492 y final -8.9850755011235605707 8.9850755011235605707 z final -30.198009636719756799 30.198009636719756799 xy final 0.023718178278639808626 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7724061120670846492 7.7724061120670846492 y final -8.9850755011235605707 8.9850755011235605707 z final -30.198009636719756799 30.198009636719756799 xy final 0.023718178278639808626 xz final -0.26371047680118070433 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7724061120670846492 7.7724061120670846492 y final -8.9850755011235605707 8.9850755011235605707 z final -30.198009636719756799 30.198009636719756799 xy final 0.023718178278639808626 xz final -0.26371047680118070433 yz final 0.56112735375256239667 remap Changing box ... triclinic box = (-7.7724061 -8.9828337 -30.190475) to (7.7724061 8.9828337 30.190475) with tilt (0.023712261 -0.26364468 0.56098735) triclinic box = (-7.7724061 -8.9850755 -30.190475) to (7.7724061 8.9850755 30.190475) with tilt (0.023712261 -0.26364468 0.56098735) triclinic box = (-7.7724061 -8.9850755 -30.19801) to (7.7724061 8.9850755 30.19801) with tilt (0.023712261 -0.26364468 0.56098735) triclinic box = (-7.7724061 -8.9850755 -30.19801) to (7.7724061 8.9850755 30.19801) with tilt (0.023718178 -0.26364468 0.56098735) triclinic box = (-7.7724061 -8.9850755 -30.19801) to (7.7724061 8.9850755 30.19801) with tilt (0.023718178 -0.26371048 0.56098735) triclinic box = (-7.7724061 -8.9850755 -30.19801) to (7.7724061 8.9850755 30.19801) with tilt (0.023718178 -0.26371048 0.56112735) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28974918 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031999825 estimated relative force accuracy = 9.6366521e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.11529643 -7.1038009 -15839.05 -16308.328 -13837.991 468.33819 269.59776 -475.65377 -163.81754 -15631.927 -16095.068 -13657.036 462.21385 266.0723 -469.43377 Loop time of 8.21e-07 on 1 procs for 0 steps with 1440 atoms 243.6% 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 | | 8.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725928 ave 725928 max 725928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725928 Ave neighs/atom = 504.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7743453351489391068 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7743453351489391068 7.7743453351489391068 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7743453351489391068 7.7743453351489391068 y final -8.9873172864282331318 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7743453351489391068 7.7743453351489391068 y final -8.9873172864282331318 8.9873172864282331318 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7743453351489391068 7.7743453351489391068 y final -8.9873172864282331318 8.9873172864282331318 z final -30.205544070261854728 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7743453351489391068 7.7743453351489391068 y final -8.9873172864282331318 8.9873172864282331318 z final -30.205544070261854728 30.205544070261854728 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7743453351489391068 7.7743453351489391068 y final -8.9873172864282331318 8.9873172864282331318 z final -30.205544070261854728 30.205544070261854728 xy final 0.023724095987791168905 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7743453351489391068 7.7743453351489391068 y final -8.9873172864282331318 8.9873172864282331318 z final -30.205544070261854728 30.205544070261854728 xy final 0.023724095987791168905 xz final -0.26377627282832677436 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7743453351489391068 7.7743453351489391068 y final -8.9873172864282331318 8.9873172864282331318 z final -30.205544070261854728 30.205544070261854728 xy final 0.023724095987791168905 xz final -0.26377627282832677436 yz final 0.56126735558733109599 remap Changing box ... triclinic box = (-7.7743453 -8.9850755 -30.19801) to (7.7743453 8.9850755 30.19801) with tilt (0.023718178 -0.26371048 0.56112735) triclinic box = (-7.7743453 -8.9873173 -30.19801) to (7.7743453 8.9873173 30.19801) with tilt (0.023718178 -0.26371048 0.56112735) triclinic box = (-7.7743453 -8.9873173 -30.205544) to (7.7743453 8.9873173 30.205544) with tilt (0.023718178 -0.26371048 0.56112735) triclinic box = (-7.7743453 -8.9873173 -30.205544) to (7.7743453 8.9873173 30.205544) with tilt (0.023724096 -0.26371048 0.56112735) triclinic box = (-7.7743453 -8.9873173 -30.205544) to (7.7743453 8.9873173 30.205544) with tilt (0.023724096 -0.26377627 0.56112735) triclinic box = (-7.7743453 -8.9873173 -30.205544) to (7.7743453 8.9873173 30.205544) with tilt (0.023724096 -0.26377627 0.56126736) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28973602 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032022736 estimated relative force accuracy = 9.6435519e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.12966507 -7.1037118 -17662.062 -18175.156 -15490.74 501.97798 305.97745 -542.72534 -163.81549 -17431.099 -17937.484 -15288.172 495.41375 301.97627 -535.62827 Loop time of 8.42e-07 on 1 procs for 0 steps with 1440 atoms 356.3% 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 | | 8.42e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12832 ave 12832 max 12832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725184 ave 725184 max 725184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725184 Ave neighs/atom = 503.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7762845582307908998 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7762845582307908998 7.7762845582307908998 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7762845582307908998 7.7762845582307908998 y final -8.9895590717329039165 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7762845582307908998 7.7762845582307908998 y final -8.9895590717329039165 8.9895590717329039165 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7762845582307908998 7.7762845582307908998 y final -8.9895590717329039165 8.9895590717329039165 z final -30.213078503803945551 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7762845582307908998 7.7762845582307908998 y final -8.9895590717329039165 8.9895590717329039165 z final -30.213078503803945551 30.213078503803945551 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7762845582307908998 7.7762845582307908998 y final -8.9895590717329039165 8.9895590717329039165 z final -30.213078503803945551 30.213078503803945551 xy final 0.023730013696942522244 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7762845582307908998 7.7762845582307908998 y final -8.9895590717329039165 8.9895590717329039165 z final -30.213078503803945551 30.213078503803945551 xy final 0.023730013696942522244 xz final -0.26384206885547273336 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7762845582307908998 7.7762845582307908998 y final -8.9895590717329039165 8.9895590717329039165 z final -30.213078503803945551 30.213078503803945551 xy final 0.023730013696942522244 xz final -0.26384206885547273336 yz final 0.56140735742209957326 remap Changing box ... triclinic box = (-7.7762846 -8.9873173 -30.205544) to (7.7762846 8.9873173 30.205544) with tilt (0.023724096 -0.26377627 0.56126736) triclinic box = (-7.7762846 -8.9895591 -30.205544) to (7.7762846 8.9895591 30.205544) with tilt (0.023724096 -0.26377627 0.56126736) triclinic box = (-7.7762846 -8.9895591 -30.213079) to (7.7762846 8.9895591 30.213079) with tilt (0.023724096 -0.26377627 0.56126736) triclinic box = (-7.7762846 -8.9895591 -30.213079) to (7.7762846 8.9895591 30.213079) with tilt (0.023730014 -0.26377627 0.56126736) triclinic box = (-7.7762846 -8.9895591 -30.213079) to (7.7762846 8.9895591 30.213079) with tilt (0.023730014 -0.26384207 0.56126736) triclinic box = (-7.7762846 -8.9895591 -30.213079) to (7.7762846 8.9895591 30.213079) with tilt (0.023730014 -0.26384207 0.56140736) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28972286 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003204566 estimated relative force accuracy = 9.6504554e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.14403478 -7.1036121 -19482.944 -20040.085 -17141.593 535.33037 342.56433 -609.54479 -163.81319 -19228.171 -19778.026 -16917.437 528.32999 338.0847 -601.57393 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% 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 | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724716 ave 724716 max 724716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724716 Ave neighs/atom = 503.275 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7782237813126444692 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7782237813126444692 7.7782237813126444692 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7782237813126444692 7.7782237813126444692 y final -8.9918008570375764776 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7782237813126444692 7.7782237813126444692 y final -8.9918008570375764776 8.9918008570375764776 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7782237813126444692 7.7782237813126444692 y final -8.9918008570375764776 8.9918008570375764776 z final -30.220612937346047033 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7782237813126444692 7.7782237813126444692 y final -8.9918008570375764776 8.9918008570375764776 z final -30.220612937346047033 30.220612937346047033 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7782237813126444692 7.7782237813126444692 y final -8.9918008570375764776 8.9918008570375764776 z final -30.220612937346047033 30.220612937346047033 xy final 0.023735931406093882523 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7782237813126444692 7.7782237813126444692 y final -8.9918008570375764776 8.9918008570375764776 z final -30.220612937346047033 30.220612937346047033 xy final 0.023735931406093882523 xz final -0.26390786488261874787 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7782237813126444692 7.7782237813126444692 y final -8.9918008570375764776 8.9918008570375764776 z final -30.220612937346047033 30.220612937346047033 xy final 0.023735931406093882523 xz final -0.26390786488261874787 yz final 0.56154735925686827258 remap Changing box ... triclinic box = (-7.7782238 -8.9895591 -30.213079) to (7.7782238 8.9895591 30.213079) with tilt (0.023730014 -0.26384207 0.56140736) triclinic box = (-7.7782238 -8.9918009 -30.213079) to (7.7782238 8.9918009 30.213079) with tilt (0.023730014 -0.26384207 0.56140736) triclinic box = (-7.7782238 -8.9918009 -30.220613) to (7.7782238 8.9918009 30.220613) with tilt (0.023730014 -0.26384207 0.56140736) triclinic box = (-7.7782238 -8.9918009 -30.220613) to (7.7782238 8.9918009 30.220613) with tilt (0.023735931 -0.26384207 0.56140736) triclinic box = (-7.7782238 -8.9918009 -30.220613) to (7.7782238 8.9918009 30.220613) with tilt (0.023735931 -0.26390786 0.56140736) triclinic box = (-7.7782238 -8.9918009 -30.220613) to (7.7782238 8.9918009 30.220613) with tilt (0.023735931 -0.26390786 0.56154736) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2897097 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032068597 estimated relative force accuracy = 9.6573627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.15840655 -7.1035026 -21302.418 -21902.86 -18791.04 568.90953 378.83189 -676.0582 -163.81066 -21023.852 -21616.442 -18545.314 561.47005 373.87801 -667.21757 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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 | | 1.002e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724212 ave 724212 max 724212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724212 Ave neighs/atom = 502.925 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7801630043944962623 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7801630043944962623 7.7801630043944962623 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7801630043944962623 7.7801630043944962623 y final -8.9940426423422472624 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7801630043944962623 7.7801630043944962623 y final -8.9940426423422472624 8.9940426423422472624 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7801630043944962623 7.7801630043944962623 y final -8.9940426423422472624 8.9940426423422472624 z final -30.228147370888137857 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7801630043944962623 7.7801630043944962623 y final -8.9940426423422472624 8.9940426423422472624 z final -30.228147370888137857 30.228147370888137857 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7801630043944962623 7.7801630043944962623 y final -8.9940426423422472624 8.9940426423422472624 z final -30.228147370888137857 30.228147370888137857 xy final 0.023741849115245235863 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7801630043944962623 7.7801630043944962623 y final -8.9940426423422472624 8.9940426423422472624 z final -30.228147370888137857 30.228147370888137857 xy final 0.023741849115245235863 xz final -0.26397366090976470687 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7801630043944962623 7.7801630043944962623 y final -8.9940426423422472624 8.9940426423422472624 z final -30.228147370888137857 30.228147370888137857 xy final 0.023741849115245235863 xz final -0.26397366090976470687 yz final 0.56168736109163674985 remap Changing box ... triclinic box = (-7.780163 -8.9918009 -30.220613) to (7.780163 8.9918009 30.220613) with tilt (0.023735931 -0.26390786 0.56154736) triclinic box = (-7.780163 -8.9940426 -30.220613) to (7.780163 8.9940426 30.220613) with tilt (0.023735931 -0.26390786 0.56154736) triclinic box = (-7.780163 -8.9940426 -30.228147) to (7.780163 8.9940426 30.228147) with tilt (0.023735931 -0.26390786 0.56154736) triclinic box = (-7.780163 -8.9940426 -30.228147) to (7.780163 8.9940426 30.228147) with tilt (0.023741849 -0.26390786 0.56154736) triclinic box = (-7.780163 -8.9940426 -30.228147) to (7.780163 8.9940426 30.228147) with tilt (0.023741849 -0.26397366 0.56154736) triclinic box = (-7.780163 -8.9940426 -30.228147) to (7.780163 8.9940426 30.228147) with tilt (0.023741849 -0.26397366 0.56168736) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28969654 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032091546 estimated relative force accuracy = 9.6642738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.17277831 -7.1033841 -23120.156 -23764.383 -20439.083 602.50823 415.06681 -742.71141 -163.80793 -22817.82 -23453.622 -20171.807 594.62939 409.63909 -732.99917 Loop time of 5.81e-07 on 1 procs for 0 steps with 1440 atoms 344.2% 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 | | 5.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723468 ave 723468 max 723468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723468 Ave neighs/atom = 502.40833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7821022274763498316 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7821022274763498316 7.7821022274763498316 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7821022274763498316 7.7821022274763498316 y final -8.9962844276469180471 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7821022274763498316 7.7821022274763498316 y final -8.9962844276469180471 8.9962844276469180471 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7821022274763498316 7.7821022274763498316 y final -8.9962844276469180471 8.9962844276469180471 z final -30.235681804430235786 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7821022274763498316 7.7821022274763498316 y final -8.9962844276469180471 8.9962844276469180471 z final -30.235681804430235786 30.235681804430235786 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7821022274763498316 7.7821022274763498316 y final -8.9962844276469180471 8.9962844276469180471 z final -30.235681804430235786 30.235681804430235786 xy final 0.023747766824396592672 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7821022274763498316 7.7821022274763498316 y final -8.9962844276469180471 8.9962844276469180471 z final -30.235681804430235786 30.235681804430235786 xy final 0.023747766824396592672 xz final -0.26403945693691072139 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7821022274763498316 7.7821022274763498316 y final -8.9962844276469180471 8.9962844276469180471 z final -30.235681804430235786 30.235681804430235786 xy final 0.023747766824396592672 xz final -0.26403945693691072139 yz final 0.56182736292640544917 remap Changing box ... triclinic box = (-7.7821022 -8.9940426 -30.228147) to (7.7821022 8.9940426 30.228147) with tilt (0.023741849 -0.26397366 0.56168736) triclinic box = (-7.7821022 -8.9962844 -30.228147) to (7.7821022 8.9962844 30.228147) with tilt (0.023741849 -0.26397366 0.56168736) triclinic box = (-7.7821022 -8.9962844 -30.235682) to (7.7821022 8.9962844 30.235682) with tilt (0.023741849 -0.26397366 0.56168736) triclinic box = (-7.7821022 -8.9962844 -30.235682) to (7.7821022 8.9962844 30.235682) with tilt (0.023747767 -0.26397366 0.56168736) triclinic box = (-7.7821022 -8.9962844 -30.235682) to (7.7821022 8.9962844 30.235682) with tilt (0.023747767 -0.26403946 0.56168736) triclinic box = (-7.7821022 -8.9962844 -30.235682) to (7.7821022 8.9962844 30.235682) with tilt (0.023747767 -0.26403946 0.56182736) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28968338 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032114508 estimated relative force accuracy = 9.6711886e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.18715226 -7.1032559 -24936.189 -25624.381 -22085.612 636.06852 451.23239 -809.25339 -163.80497 -24610.105 -25289.298 -21796.804 627.75082 445.33174 -798.671 Loop time of 4.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722556 ave 722556 max 722556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722556 Ave neighs/atom = 501.775 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7840414505582042892 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7840414505582042892 7.7840414505582042892 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7840414505582042892 7.7840414505582042892 y final -8.9985262129515906082 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7840414505582042892 7.7840414505582042892 y final -8.9985262129515906082 8.9985262129515906082 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7840414505582042892 7.7840414505582042892 y final -8.9985262129515906082 8.9985262129515906082 z final -30.243216237972333715 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7840414505582042892 7.7840414505582042892 y final -8.9985262129515906082 8.9985262129515906082 z final -30.243216237972333715 30.243216237972333715 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7840414505582042892 7.7840414505582042892 y final -8.9985262129515906082 8.9985262129515906082 z final -30.243216237972333715 30.243216237972333715 xy final 0.023753684533547952951 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7840414505582042892 7.7840414505582042892 y final -8.9985262129515906082 8.9985262129515906082 z final -30.243216237972333715 30.243216237972333715 xy final 0.023753684533547952951 xz final -0.2641052529640567359 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7840414505582042892 7.7840414505582042892 y final -8.9985262129515906082 8.9985262129515906082 z final -30.243216237972333715 30.243216237972333715 xy final 0.023753684533547952951 xz final -0.2641052529640567359 yz final 0.56196736476117403747 remap Changing box ... triclinic box = (-7.7840415 -8.9962844 -30.235682) to (7.7840415 8.9962844 30.235682) with tilt (0.023747767 -0.26403946 0.56182736) triclinic box = (-7.7840415 -8.9985262 -30.235682) to (7.7840415 8.9985262 30.235682) with tilt (0.023747767 -0.26403946 0.56182736) triclinic box = (-7.7840415 -8.9985262 -30.243216) to (7.7840415 8.9985262 30.243216) with tilt (0.023747767 -0.26403946 0.56182736) triclinic box = (-7.7840415 -8.9985262 -30.243216) to (7.7840415 8.9985262 30.243216) with tilt (0.023753685 -0.26403946 0.56182736) triclinic box = (-7.7840415 -8.9985262 -30.243216) to (7.7840415 8.9985262 30.243216) with tilt (0.023753685 -0.26410525 0.56182736) triclinic box = (-7.7840415 -8.9985262 -30.243216) to (7.7840415 8.9985262 30.243216) with tilt (0.023753685 -0.26410525 0.56196736) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28967023 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032137482 estimated relative force accuracy = 9.6781072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.20152692 -7.1031177 -26750.476 -27482.581 -23730.412 669.56996 487.41343 -875.81681 -163.80179 -26400.668 -27123.198 -23420.096 660.81418 481.03966 -864.36399 Loop time of 4.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721320 ave 721320 max 721320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721320 Ave neighs/atom = 500.91667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7859806736400560823 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7859806736400560823 7.7859806736400560823 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7859806736400560823 7.7859806736400560823 y final -9.000767998256261393 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7859806736400560823 7.7859806736400560823 y final -9.000767998256261393 9.000767998256261393 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7859806736400560823 7.7859806736400560823 y final -9.000767998256261393 9.000767998256261393 z final -30.250750671514424539 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7859806736400560823 7.7859806736400560823 y final -9.000767998256261393 9.000767998256261393 z final -30.250750671514424539 30.250750671514424539 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7859806736400560823 7.7859806736400560823 y final -9.000767998256261393 9.000767998256261393 z final -30.250750671514424539 30.250750671514424539 xy final 0.02375960224269930629 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7859806736400560823 7.7859806736400560823 y final -9.000767998256261393 9.000767998256261393 z final -30.250750671514424539 30.250750671514424539 xy final 0.02375960224269930629 xz final -0.26417104899120275041 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7859806736400560823 7.7859806736400560823 y final -9.000767998256261393 9.000767998256261393 z final -30.250750671514424539 30.250750671514424539 xy final 0.02375960224269930629 xz final -0.26417104899120275041 yz final 0.56210736659594262576 remap Changing box ... triclinic box = (-7.7859807 -8.9985262 -30.243216) to (7.7859807 8.9985262 30.243216) with tilt (0.023753685 -0.26410525 0.56196736) triclinic box = (-7.7859807 -9.000768 -30.243216) to (7.7859807 9.000768 30.243216) with tilt (0.023753685 -0.26410525 0.56196736) triclinic box = (-7.7859807 -9.000768 -30.250751) to (7.7859807 9.000768 30.250751) with tilt (0.023753685 -0.26410525 0.56196736) triclinic box = (-7.7859807 -9.000768 -30.250751) to (7.7859807 9.000768 30.250751) with tilt (0.023759602 -0.26410525 0.56196736) triclinic box = (-7.7859807 -9.000768 -30.250751) to (7.7859807 9.000768 30.250751) with tilt (0.023759602 -0.26417105 0.56196736) triclinic box = (-7.7859807 -9.000768 -30.250751) to (7.7859807 9.000768 30.250751) with tilt (0.023759602 -0.26417105 0.56210737) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28965708 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032160469 estimated relative force accuracy = 9.6850296e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.21590332 -7.102969 -28562.999 -29338.716 -25373.564 703.07464 523.56504 -942.26532 -163.79836 -28189.488 -28955.061 -25041.761 693.88072 516.71852 -929.94357 Loop time of 5.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720144 ave 720144 max 720144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720144 Ave neighs/atom = 500.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7879198967219096517 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7879198967219096517 7.7879198967219096517 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7879198967219096517 7.7879198967219096517 y final -9.003009783560933954 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7879198967219096517 7.7879198967219096517 y final -9.003009783560933954 9.003009783560933954 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7879198967219096517 7.7879198967219096517 y final -9.003009783560933954 9.003009783560933954 z final -30.258285105056522468 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7879198967219096517 7.7879198967219096517 y final -9.003009783560933954 9.003009783560933954 z final -30.258285105056522468 30.258285105056522468 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7879198967219096517 7.7879198967219096517 y final -9.003009783560933954 9.003009783560933954 z final -30.258285105056522468 30.258285105056522468 xy final 0.023765519951850666569 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7879198967219096517 7.7879198967219096517 y final -9.003009783560933954 9.003009783560933954 z final -30.258285105056522468 30.258285105056522468 xy final 0.023765519951850666569 xz final -0.26423684501834876492 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7879198967219096517 7.7879198967219096517 y final -9.003009783560933954 9.003009783560933954 z final -30.258285105056522468 30.258285105056522468 xy final 0.023765519951850666569 xz final -0.26423684501834876492 yz final 0.56224736843071121406 remap Changing box ... triclinic box = (-7.7879199 -9.000768 -30.250751) to (7.7879199 9.000768 30.250751) with tilt (0.023759602 -0.26417105 0.56210737) triclinic box = (-7.7879199 -9.0030098 -30.250751) to (7.7879199 9.0030098 30.250751) with tilt (0.023759602 -0.26417105 0.56210737) triclinic box = (-7.7879199 -9.0030098 -30.258285) to (7.7879199 9.0030098 30.258285) with tilt (0.023759602 -0.26417105 0.56210737) triclinic box = (-7.7879199 -9.0030098 -30.258285) to (7.7879199 9.0030098 30.258285) with tilt (0.02376552 -0.26417105 0.56210737) triclinic box = (-7.7879199 -9.0030098 -30.258285) to (7.7879199 9.0030098 30.258285) with tilt (0.02376552 -0.26423685 0.56210737) triclinic box = (-7.7879199 -9.0030098 -30.258285) to (7.7879199 9.0030098 30.258285) with tilt (0.02376552 -0.26423685 0.56224737) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28964393 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032183468 estimated relative force accuracy = 9.6919557e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.23028057 -7.1028102 -30373.616 -31192.644 -27015.003 736.50884 559.73975 -1008.6888 -163.7947 -29976.428 -30784.746 -26661.735 726.87771 552.42018 -995.49844 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 atoms 322.1% 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 | | 6.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719376 ave 719376 max 719376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719376 Ave neighs/atom = 499.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7898591198037632211 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7898591198037632211 7.7898591198037632211 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7898591198037632211 7.7898591198037632211 y final -9.0052515688656065151 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7898591198037632211 7.7898591198037632211 y final -9.0052515688656065151 9.0052515688656065151 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7898591198037632211 7.7898591198037632211 y final -9.0052515688656065151 9.0052515688656065151 z final -30.265819538598620397 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7898591198037632211 7.7898591198037632211 y final -9.0052515688656065151 9.0052515688656065151 z final -30.265819538598620397 30.265819538598620397 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7898591198037632211 7.7898591198037632211 y final -9.0052515688656065151 9.0052515688656065151 z final -30.265819538598620397 30.265819538598620397 xy final 0.023771437661002026848 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7898591198037632211 7.7898591198037632211 y final -9.0052515688656065151 9.0052515688656065151 z final -30.265819538598620397 30.265819538598620397 xy final 0.023771437661002026848 xz final -0.26430264104549477944 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7898591198037632211 7.7898591198037632211 y final -9.0052515688656065151 9.0052515688656065151 z final -30.265819538598620397 30.265819538598620397 xy final 0.023771437661002026848 xz final -0.26430264104549477944 yz final 0.56238737026547991338 remap Changing box ... triclinic box = (-7.7898591 -9.0030098 -30.258285) to (7.7898591 9.0030098 30.258285) with tilt (0.02376552 -0.26423685 0.56224737) triclinic box = (-7.7898591 -9.0052516 -30.258285) to (7.7898591 9.0052516 30.258285) with tilt (0.02376552 -0.26423685 0.56224737) triclinic box = (-7.7898591 -9.0052516 -30.26582) to (7.7898591 9.0052516 30.26582) with tilt (0.02376552 -0.26423685 0.56224737) triclinic box = (-7.7898591 -9.0052516 -30.26582) to (7.7898591 9.0052516 30.26582) with tilt (0.023771438 -0.26423685 0.56224737) triclinic box = (-7.7898591 -9.0052516 -30.26582) to (7.7898591 9.0052516 30.26582) with tilt (0.023771438 -0.26430264 0.56224737) triclinic box = (-7.7898591 -9.0052516 -30.26582) to (7.7898591 9.0052516 30.26582) with tilt (0.023771438 -0.26430264 0.56238737) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28963078 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003220648 estimated relative force accuracy = 9.6988856e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.2446506 -7.1026417 -32182.057 -33045.242 -28654.749 769.70496 595.89586 -1074.9354 -163.79081 -31761.221 -32613.118 -28280.038 759.63973 588.10349 -1060.8788 Loop time of 5.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12800 ave 12800 max 12800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719064 ave 719064 max 719064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719064 Ave neighs/atom = 499.35 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7917983428856150141 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7917983428856150141 7.7917983428856150141 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7917983428856150141 7.7917983428856150141 y final -9.0074933541702755235 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7917983428856150141 7.7917983428856150141 y final -9.0074933541702755235 9.0074933541702755235 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7917983428856150141 7.7917983428856150141 y final -9.0074933541702755235 9.0074933541702755235 z final -30.273353972140714774 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7917983428856150141 7.7917983428856150141 y final -9.0074933541702755235 9.0074933541702755235 z final -30.273353972140714774 30.273353972140714774 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7917983428856150141 7.7917983428856150141 y final -9.0074933541702755235 9.0074933541702755235 z final -30.273353972140714774 30.273353972140714774 xy final 0.023777355370153380187 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7917983428856150141 7.7917983428856150141 y final -9.0074933541702755235 9.0074933541702755235 z final -30.273353972140714774 30.273353972140714774 xy final 0.023777355370153380187 xz final -0.26436843707264073844 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7917983428856150141 7.7917983428856150141 y final -9.0074933541702755235 9.0074933541702755235 z final -30.273353972140714774 30.273353972140714774 xy final 0.023777355370153380187 xz final -0.26436843707264073844 yz final 0.56252737210024839065 remap Changing box ... triclinic box = (-7.7917983 -9.0052516 -30.26582) to (7.7917983 9.0052516 30.26582) with tilt (0.023771438 -0.26430264 0.56238737) triclinic box = (-7.7917983 -9.0074934 -30.26582) to (7.7917983 9.0074934 30.26582) with tilt (0.023771438 -0.26430264 0.56238737) triclinic box = (-7.7917983 -9.0074934 -30.273354) to (7.7917983 9.0074934 30.273354) with tilt (0.023771438 -0.26430264 0.56238737) triclinic box = (-7.7917983 -9.0074934 -30.273354) to (7.7917983 9.0074934 30.273354) with tilt (0.023777355 -0.26430264 0.56238737) triclinic box = (-7.7917983 -9.0074934 -30.273354) to (7.7917983 9.0074934 30.273354) with tilt (0.023777355 -0.26436844 0.56238737) triclinic box = (-7.7917983 -9.0074934 -30.273354) to (7.7917983 9.0074934 30.273354) with tilt (0.023777355 -0.26436844 0.56252737) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28961763 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032229504 estimated relative force accuracy = 9.7058193e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.25903084 -7.1024626 -33989.231 -34896.2 -30293.068 803.06816 631.79713 -1141.034 -163.78668 -33544.763 -34439.872 -29896.934 792.56665 623.53529 -1126.113 Loop time of 6.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12780 ave 12780 max 12780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718488 ave 718488 max 718488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718488 Ave neighs/atom = 498.95 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7937375659674685835 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7937375659674685835 7.7937375659674685835 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7937375659674685835 7.7937375659674685835 y final -9.0097351394749480846 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7937375659674685835 7.7937375659674685835 y final -9.0097351394749480846 9.0097351394749480846 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7937375659674685835 7.7937375659674685835 y final -9.0097351394749480846 9.0097351394749480846 z final -30.280888405682812703 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7937375659674685835 7.7937375659674685835 y final -9.0097351394749480846 9.0097351394749480846 z final -30.280888405682812703 30.280888405682812703 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7937375659674685835 7.7937375659674685835 y final -9.0097351394749480846 9.0097351394749480846 z final -30.280888405682812703 30.280888405682812703 xy final 0.023783273079304740466 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7937375659674685835 7.7937375659674685835 y final -9.0097351394749480846 9.0097351394749480846 z final -30.280888405682812703 30.280888405682812703 xy final 0.023783273079304740466 xz final -0.26443423309978675295 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7937375659674685835 7.7937375659674685835 y final -9.0097351394749480846 9.0097351394749480846 z final -30.280888405682812703 30.280888405682812703 xy final 0.023783273079304740466 xz final -0.26443423309978675295 yz final 0.56266737393501708997 remap Changing box ... triclinic box = (-7.7937376 -9.0074934 -30.273354) to (7.7937376 9.0074934 30.273354) with tilt (0.023777355 -0.26436844 0.56252737) triclinic box = (-7.7937376 -9.0097351 -30.273354) to (7.7937376 9.0097351 30.273354) with tilt (0.023777355 -0.26436844 0.56252737) triclinic box = (-7.7937376 -9.0097351 -30.280888) to (7.7937376 9.0097351 30.280888) with tilt (0.023777355 -0.26436844 0.56252737) triclinic box = (-7.7937376 -9.0097351 -30.280888) to (7.7937376 9.0097351 30.280888) with tilt (0.023783273 -0.26436844 0.56252737) triclinic box = (-7.7937376 -9.0097351 -30.280888) to (7.7937376 9.0097351 30.280888) with tilt (0.023783273 -0.26443423 0.56252737) triclinic box = (-7.7937376 -9.0097351 -30.280888) to (7.7937376 9.0097351 30.280888) with tilt (0.023783273 -0.26443423 0.56266737) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28960449 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003225254 estimated relative force accuracy = 9.7127568e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.2734118 -7.1022745 -35794.623 -36745.426 -31929.761 836.42744 667.73724 -1207.0615 -163.78234 -35326.546 -36264.915 -31512.224 825.4897 659.00542 -1191.2771 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 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 | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12780 ave 12780 max 12780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717804 ave 717804 max 717804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717804 Ave neighs/atom = 498.475 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7956767890493212647 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7956767890493212647 7.7956767890493212647 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7956767890493212647 7.7956767890493212647 y final -9.0119769247796188694 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7956767890493212647 7.7956767890493212647 y final -9.0119769247796188694 9.0119769247796188694 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7956767890493212647 7.7956767890493212647 y final -9.0119769247796188694 9.0119769247796188694 z final -30.288422839224903527 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7956767890493212647 7.7956767890493212647 y final -9.0119769247796188694 9.0119769247796188694 z final -30.288422839224903527 30.288422839224903527 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7956767890493212647 7.7956767890493212647 y final -9.0119769247796188694 9.0119769247796188694 z final -30.288422839224903527 30.288422839224903527 xy final 0.023789190788456093806 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7956767890493212647 7.7956767890493212647 y final -9.0119769247796188694 9.0119769247796188694 z final -30.288422839224903527 30.288422839224903527 xy final 0.023789190788456093806 xz final -0.26450002912693271195 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7956767890493212647 7.7956767890493212647 y final -9.0119769247796188694 9.0119769247796188694 z final -30.288422839224903527 30.288422839224903527 xy final 0.023789190788456093806 xz final -0.26450002912693271195 yz final 0.56280737576978556724 remap Changing box ... triclinic box = (-7.7956768 -9.0097351 -30.280888) to (7.7956768 9.0097351 30.280888) with tilt (0.023783273 -0.26443423 0.56266737) triclinic box = (-7.7956768 -9.0119769 -30.280888) to (7.7956768 9.0119769 30.280888) with tilt (0.023783273 -0.26443423 0.56266737) triclinic box = (-7.7956768 -9.0119769 -30.288423) to (7.7956768 9.0119769 30.288423) with tilt (0.023783273 -0.26443423 0.56266737) triclinic box = (-7.7956768 -9.0119769 -30.288423) to (7.7956768 9.0119769 30.288423) with tilt (0.023789191 -0.26443423 0.56266737) triclinic box = (-7.7956768 -9.0119769 -30.288423) to (7.7956768 9.0119769 30.288423) with tilt (0.023789191 -0.26450003 0.56266737) triclinic box = (-7.7956768 -9.0119769 -30.288423) to (7.7956768 9.0119769 30.288423) with tilt (0.023789191 -0.26450003 0.56280738) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28959135 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003227559 estimated relative force accuracy = 9.719698e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0.28779408 -7.1020771 -37598.443 -38592.45 -33565.105 869.80317 703.66653 -1273.1073 -163.77779 -37106.779 -38087.787 -33126.183 858.42898 694.46487 -1256.4592 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 atoms 266.3% 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 | | 7.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716700 ave 716700 max 716700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716700 Ave neighs/atom = 497.70833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 766.5647345285966594 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 -7.7549531043304078537 $(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 -7.7549531043304078537 7.7549531043304078537 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 -7.7549531043304078537 7.7549531043304078537 y final -8.964899433381518179 $(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 -7.7549531043304078537 7.7549531043304078537 y final -8.964899433381518179 8.964899433381518179 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 -7.7549531043304078537 7.7549531043304078537 y final -8.964899433381518179 8.964899433381518179 z final -30.130199734840896753 $(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 -7.7549531043304078537 7.7549531043304078537 y final -8.964899433381518179 8.964899433381518179 z final -30.130199734840896753 30.130199734840896753 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 -7.7549531043304078537 7.7549531043304078537 y final -8.964899433381518179 8.964899433381518179 z final -30.130199734840896753 30.130199734840896753 xy final 0.023664918896277593874 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7549531043304078537 7.7549531043304078537 y final -8.964899433381518179 8.964899433381518179 z final -30.130199734840896753 30.130199734840896753 xy final 0.023664918896277593874 xz final -0.26311831255686668474 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7549531043304078537 7.7549531043304078537 y final -8.964899433381518179 8.964899433381518179 z final -30.130199734840896753 30.130199734840896753 xy final 0.023664918896277593874 xz final -0.26311831255686668474 yz final 0.55986733723964499099 remap Changing box ... triclinic box = (-7.7549531 -9.0119769 -30.288423) to (7.7549531 9.0119769 30.288423) with tilt (0.023789191 -0.26450003 0.56280738) triclinic box = (-7.7549531 -8.9648994 -30.288423) to (7.7549531 8.9648994 30.288423) with tilt (0.023789191 -0.26450003 0.56280738) triclinic box = (-7.7549531 -8.9648994 -30.1302) to (7.7549531 8.9648994 30.1302) with tilt (0.023789191 -0.26450003 0.56280738) triclinic box = (-7.7549531 -8.9648994 -30.1302) to (7.7549531 8.9648994 30.1302) with tilt (0.023664919 -0.26450003 0.56280738) triclinic box = (-7.7549531 -8.9648994 -30.1302) to (7.7549531 8.9648994 30.1302) with tilt (0.023664919 -0.26311831 0.56280738) triclinic box = (-7.7549531 -8.9648994 -30.1302) to (7.7549531 8.9648994 30.1302) with tilt (0.023664919 -0.26311831 0.55986734) # 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) = 0.28986775 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031794182 estimated relative force accuracy = 9.5747235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14456 0 -7.1041654 646.00139 574.82725 1109.3365 164.58568 -59.276728 129.40948 -163.82595 637.5538 567.31039 1094.83 162.43344 -58.501582 127.71723 14461 0 -7.1041662 2.183575 -5.9183817 2.648177 -14.486812 -37.174763 71.776661 -163.82596 2.155021 -5.8409886 2.6135475 -14.297372 -36.688638 70.838057 Loop time of 0.785027 on 1 procs for 5 steps with 1440 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 = -163.825947368391 -163.825964623032 -163.825964623032 Force two-norm initial, final = 341.09886 6.6093062 Force max component initial, final = 267.52505 5.1528826 Final line search alpha, max atom move = 2.3543831e-07 1.213186e-06 Iterations, force evaluations = 5 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32939 | 0.32939 | 0.32939 | 0.0 | 41.96 Bond | 0.1356 | 0.1356 | 0.1356 | 0.0 | 17.27 Kspace | 0.12212 | 0.12212 | 0.12212 | 0.0 | 15.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094785 | 0.00094785 | 0.00094785 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011801 | 0.00011801 | 0.00011801 | 0.0 | 0.02 Other | | 0.1968 | | | 25.08 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12970 ave 12970 max 12970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730944 ave 730944 max 730944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730944 Ave neighs/atom = 507.6 Ave special neighs/atom = 10.2 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) = 0.28985993 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031809494 estimated relative force accuracy = 9.5793346e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14461 0.0062592289 -7.1041662 2.1676229 -5.9289924 2.4576027 -14.475442 -37.190803 71.790912 -163.82596 2.1392775 -5.8514606 2.4254652 -14.286151 -36.704469 70.852122 14497 0.00056695422 -7.104167 -374.16283 -432.64802 -548.90318 69.034643 -8.3580624 35.729817 -163.82598 -369.27 -426.99039 -541.72532 68.131895 -8.2487663 35.262587 Loop time of 1.05459 on 1 procs for 36 steps with 1440 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 = -163.825964613286 -163.825983765398 -163.825983985404 Force two-norm initial, final = 5.3126929 0.22861832 Force max component initial, final = 0.14434125 0.013074275 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 36 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59709 | 0.59709 | 0.59709 | 0.0 | 56.62 Bond | 0.23944 | 0.23944 | 0.23944 | 0.0 | 22.70 Kspace | 0.21515 | 0.21515 | 0.21515 | 0.0 | 20.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017076 | 0.0017076 | 0.0017076 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001205 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730608 ave 730608 max 730608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730608 Ave neighs/atom = 507.36667 Ave special neighs/atom = 10.2 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 = (15.5111286241524, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (0.0249144214577025, 17.9309679966104, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (-0.263301531127214, 0.560413472735045, 60.2718505176179) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -7.10416699116 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 15.5111286241524 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 17.9309679966104 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 60.2718505176179 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt 0.0249144214577025 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt -0.263301531127214 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt 0.560413472735045 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -7.10416699116 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) = 0.28985993 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031809494 estimated relative force accuracy = 9.5793346e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Total wall time: 0:06:56