# 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: /scratch.global/bwaters/jobs/bwaters/job-73e92f85-1fdb-4bad-95b3-bc2be82f886a-007-15a6fe92-a110-41f3-a2d1-7d0103c6de6a/TE_494593576827_000-and-SM_039297821658_001-1709929918/staged_job_files/repository/mo # 3: /home/tadmor/bwaters/.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: /scratch.global/bwaters/jobs/bwaters/job-73e92f85-1fdb-4bad-95b3-bc2be82f886a-007-15a6fe92-a110-41f3-a2d1-7d0103c6de6a/TE_494593576827_000-and-SM_039297821658_001-1709929918/staged_job_files/repository/sm # 3: /home/tadmor/bwaters/.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 = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 216 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 9 = max dihedrals/atom reading bonds ... 288 bonds reading angles ... 576 angles reading dihedrals ... 864 dihedrals Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 16 = max # of 1-4 neighbors 20 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.029 seconds change_box all triclinic Changing box ... triclinic box = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) with tilt (0 0 0) kim interactions fixed_types #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 bond_style class2 angle_style class2 dihedral_style class2 improper_style class2 variable sm_qflag atom q*q>0 group sm_charged variable sm_qflag 216 atoms in group sm_charged if $(count(sm_charged))==0 then "pair_style lj/class2 12" "special_bonds lj 0 0 1" elif ${kim_periodic}!=0 "pair_style lj/class2/coul/long 12" "kspace_style pppm 1.0e-6" else "pair_style lj/class2/coul/cut 12 $(((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2))" if 216==0 then "pair_style lj/class2 12" "special_bonds lj 0 0 1" elif ${kim_periodic}!=0 "pair_style lj/class2/coul/long 12" "kspace_style pppm 1.0e-6" else "pair_style lj/class2/coul/cut 12 $(((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2))" if 216==0 then "pair_style lj/class2 12" "special_bonds lj 0 0 1" elif 1!=0 "pair_style lj/class2/coul/long 12" "kspace_style pppm 1.0e-6" else "pair_style lj/class2/coul/cut 12 $(((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2))" pair_style lj/class2/coul/long 12 kspace_style pppm 1.0e-6 if $(count(sm_charged))>0 then "special_bonds lj/coul 0 0 1" if 216>0 then "special_bonds lj/coul 0 0 1" special_bonds lj/coul 0 0 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 20 = max # of special neighbors special bonds CPU = 0.000 seconds if (${kim_periodic}==2)&&($(count(sm_charged))>0) then "kspace_modify slab 3.0" if (1==2)&&($(count(sm_charged))>0) then "kspace_modify slab 3.0" if (1==2)&&(216>0) then "kspace_modify slab 3.0" pair_modify mix sixthpower include /tmp/kim-shared-library-parameter-file-directory-XXXXXXdanRJf/iff.lammps if """ $(is_typelabel(atom,ay1)) """ then """ mass ay1 26.981530 """ """ pair_coeff ay1 ay1 0.0350000000 4.5000000000 """ if """ $(is_typelabel(atom,ay2)) """ then """ mass ay2 26.981530 """ """ pair_coeff ay2 ay2 0.0350000000 4.5000000000 """ if """ $(is_typelabel(atom,sy1)) """ then """ mass sy1 28.086000 """ """ pair_coeff sy1 sy1 0.0350000000 4.2000000000 """ if """ $(is_typelabel(atom,sy2)) """ then """ mass sy2 28.086000 """ """ pair_coeff sy2 sy2 0.0350000000 4.2000000000 """ if """ $(is_typelabel(atom,oy7)) """ then """ mass oy7 15.999400 """ """ pair_coeff oy7 oy7 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy8)) """ then """ mass oy8 15.999400 """ """ pair_coeff oy8 oy8 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy1)) """ then """ mass oy1 15.999400 """ """ pair_coeff oy1 oy1 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy2)) """ then """ mass oy2 15.999400 """ """ pair_coeff oy2 oy2 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy3)) """ then """ mass oy3 15.999400 """ """ pair_coeff oy3 oy3 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy9)) """ then """ mass oy9 15.999400 """ """ pair_coeff oy9 oy9 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy5)) """ then """ mass oy5 15.999400 """ """ pair_coeff oy5 oy5 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy4)) """ then """ mass oy4 15.999400 """ """ pair_coeff oy4 oy4 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy6)) """ then """ mass oy6 15.999400 """ """ pair_coeff oy6 oy6 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,hoy)) """ then """ mass hoy 1.008000 """ """ pair_coeff hoy hoy 0.0130000000 1.0980000000 """ if """ $(is_typelabel(atom,hok)) """ then """ mass hok 1.008000 """ """ pair_coeff hok hok 0.0130000000 1.0980000000 """ if """ $(is_typelabel(atom,oc24)) """ then """ mass oc24 15.999400 """ """ pair_coeff oc24 oc24 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,k+)) """ then """ mass k+ 39.098300 """ """ pair_coeff k+ k+ 0.2000000000 4.1000000000 """ if """ $(is_typelabel(atom,oap1)) """ then """ mass oap1 15.999400 """ """ pair_coeff oap1 oap1 0.0550000000 3.5000000000 """ if """ $(is_typelabel(atom,pap)) """ then """ mass pap 30.973800 """ """ pair_coeff pap pap 0.2500000000 4.5000000000 """ if """ $(is_typelabel(atom,na+)) """ then """ mass na+ 22.989770 """ """ pair_coeff na+ na+ 0.0800000000 3.3000000000 """ if """ $(is_typelabel(atom,hop)) """ then """ mass hop 1.008000 """ """ pair_coeff hop hop 0.0130000000 1.0980000000 """ if """ $(is_typelabel(atom,oc11)) """ then """ mass oc11 15.999400 """ """ pair_coeff oc11 oc11 0.0800000000 3.4000000000 """ if """ $(is_typelabel(atom,s_m)) """ then """ mass s_m 32.064000 """ """ pair_coeff s_m s_m 0.2500000000 4.3000000000 """ if """ $(is_typelabel(atom,oc15)) """ then """ mass oc15 15.999400 """ """ pair_coeff oc15 oc15 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,o*)) """ then """ mass o* 15.999400 """ """ pair_coeff o* o* 0.2600000000 3.6100000000 """ if """ $(is_typelabel(atom,ca+t)) """ then """ mass ca+t 40.080000 """ """ pair_coeff ca+t ca+t 0.2400000000 3.7000000000 """ if """ $(is_typelabel(atom,sc2)) """ then """ mass sc2 28.086000 """ """ pair_coeff sc2 sc2 0.0800000000 4.2000000000 """ if """ $(is_typelabel(atom,sc3)) """ then """ mass sc3 28.086000 """ """ pair_coeff sc3 sc3 0.0800000000 4.2000000000 """ if """ $(is_typelabel(atom,oc12)) """ then """ mass oc12 15.999400 """ """ pair_coeff oc12 oc12 0.0900000000 3.6500000000 """ if """ $(is_typelabel(atom,oc13)) """ then """ mass oc13 15.999400 """ """ pair_coeff oc13 oc13 0.0500000000 3.6500000000 """ if """ $(is_typelabel(atom,h*)) """ then """ mass h* 1.007970 """ """ pair_coeff h* h* 0.0130000000 1.0980000000 """ if """ $(is_typelabel(atom,oc14)) """ then """ mass oc14 15.999400 """ """ pair_coeff oc14 oc14 0.0500000000 3.6500000000 """ if """ $(is_typelabel(atom,ac3)) """ then """ mass ac3 26.981530 """ """ pair_coeff ac3 ac3 0.0350000000 4.7000000000 """ if """ $(is_typelabel(atom,ca+m)) """ then """ mass ca+m 40.080000 """ """ pair_coeff ca+m ca+m 0.2400000000 3.6500000000 """ if """ $(is_typelabel(atom,oc21)) """ then """ mass oc21 15.999400 """ """ pair_coeff oc21 oc21 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,oc18)) """ then """ mass oc18 15.999400 """ """ pair_coeff oc18 oc18 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,oc16)) """ then """ mass oc16 15.999400 """ """ pair_coeff oc16 oc16 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,oc20)) """ then """ mass oc20 15.999400 """ """ pair_coeff oc20 oc20 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,ca+g)) """ then """ mass ca+g 40.080000 """ """ pair_coeff ca+g ca+g 0.2400000000 3.6000000000 """ if """ $(is_typelabel(atom,oc19)) """ then """ mass oc19 15.999400 """ """ pair_coeff oc19 oc19 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,oc17)) """ then """ mass oc17 15.999400 """ """ pair_coeff oc17 oc17 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,s')) """ then """ mass s' 32.064000 """ """ pair_coeff s' s' 0.2500000000 4.0270000000 """ if """ $(is_typelabel(atom,oc22)) """ then """ mass oc22 15.999400 """ """ pair_coeff oc22 oc22 0.1200000000 3.7000000000 """ if """ $(is_typelabel(atom,ca+h)) """ then """ mass ca+h 40.080000 """ """ pair_coeff ca+h ca+h 0.2400000000 3.5500000000 """ if """ $(is_typelabel(atom,ac2)) """ then """ mass ac2 26.981530 """ """ pair_coeff ac2 ac2 0.0350000000 4.3000000000 """ if """ $(is_typelabel(atom,ca+e)) """ then """ mass ca+e 40.080000 """ """ pair_coeff ca+e ca+e 0.2400000000 3.6500000000 """ if """ $(is_typelabel(atom,oc10)) """ then """ mass oc10 15.999400 """ """ pair_coeff oc10 oc10 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,oc7)) """ then """ mass oc7 15.999400 """ """ pair_coeff oc7 oc7 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,hoc)) """ then """ mass hoc 1.007970 """ """ pair_coeff hoc hoc 0.0130000000 1.0980000000 """ if """ $(is_typelabel(atom,oc9)) """ then """ mass oc9 15.999400 """ """ pair_coeff oc9 oc9 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,oc6)) """ then """ mass oc6 15.999400 """ """ pair_coeff oc6 oc6 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,sc4)) """ then """ mass sc4 28.086000 """ """ pair_coeff sc4 sc4 0.0800000000 4.2000000000 """ mass sc4 28.086000 pair_coeff sc4 sc4 0.0800000000 4.2000000000 if """ $(is_typelabel(atom,oc8)) """ then """ mass oc8 15.999400 """ """ pair_coeff oc8 oc8 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,oc5)) """ then """ mass oc5 15.999400 """ """ pair_coeff oc5 oc5 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,oap2)) """ then """ mass oap2 15.999400 """ """ pair_coeff oap2 oap2 0.0800000000 3.8000000000 """ if """ $(is_typelabel(atom,ca++)) """ then """ mass ca++ 40.080000 """ """ pair_coeff ca++ ca++ 0.2400000000 3.7000000000 """ if """ $(is_typelabel(atom,sc1)) """ then """ mass sc1 28.086000 """ """ pair_coeff sc1 sc1 0.4000000000 4.8000000000 """ if """ $(is_typelabel(atom,oc2)) """ then """ mass oc2 15.999400 """ """ pair_coeff oc2 oc2 0.0600000000 3.8000000000 """ if """ $(is_typelabel(atom,oc1)) """ then """ mass oc1 15.999400 """ """ pair_coeff oc1 oc1 0.0600000000 3.4000000000 """ if """ $(is_typelabel(atom,oc23)) """ then """ mass oc23 15.999400 """ """ pair_coeff oc23 oc23 0.0400000000 3.6000000000 """ mass oc23 15.999400 pair_coeff oc23 oc23 0.0400000000 3.6000000000 if """ $(is_typelabel(atom,ce1)) """ then """ mass ce1 12.011150 """ """ pair_coeff ce1 ce1 0.0540000000 4.0100000000 """ if """ $(is_typelabel(atom,oe1)) """ then """ mass oe1 15.999400 """ """ pair_coeff oe1 oe1 0.3000000000 3.3000000000 """ if """ $(is_typelabel(atom,he1)) """ then """ mass he1 1.007970 """ """ pair_coeff he1 he1 0.0250000000 2.9000000000 """ if """ $(is_typelabel(atom,ac1)) """ then """ mass ac1 26.981530 """ """ pair_coeff ac1 ac1 0.5000000000 4.8000000000 """ if """ $(is_typelabel(atom,oc3)) """ then """ mass oc3 15.999400 """ """ pair_coeff oc3 oc3 0.0600000000 3.6200000000 """ if """ $(is_typelabel(atom,oc4)) """ then """ mass oc4 15.999400 """ """ pair_coeff oc4 oc4 0.0600000000 3.5200000000 """ if """ $(is_typelabel(atom,ca+a)) """ then """ mass ca+a 40.080000 """ """ pair_coeff ca+a ca+a 0.2400000000 3.5500000000 """ if """ $(is_typelabel(atom,Al)) """ then """ mass Al 26.982000 """ """ pair_coeff Al Al 3.2600000000 2.9760000000 """ if """ $(is_typelabel(atom,Ag)) """ then """ mass Ag 107.868000 """ """ pair_coeff Ag Ag 3.7300000000 3.0050000000 """ if """ $(is_typelabel(atom,Pd)) """ then """ mass Pd 106.400000 """ """ pair_coeff Pd Pd 5.0300000000 2.8680000000 """ if """ $(is_typelabel(atom,Pt)) """ then """ mass Pt 195.090000 """ """ pair_coeff Pt Pt 6.3800000000 2.8960000000 """ if """ $(is_typelabel(atom,Au)) """ then """ mass Au 196.967000 """ """ pair_coeff Au Au 4.3200000000 3.0030000000 """ if """ $(is_typelabel(atom,Ni)) """ then """ mass Ni 58.710000 """ """ pair_coeff Ni Ni 4.5900000000 2.5980000000 """ if """ $(is_typelabel(atom,Cu)) """ then """ mass Cu 63.546000 """ """ pair_coeff Cu Cu 3.8400000000 2.6610000000 """ if """ $(is_typelabel(atom,Pb)) """ then """ mass Pb 207.200000 """ """ pair_coeff Pb Pb 2.4700000000 3.6220000000 """ if """ $(is_typelabel(bond,ay1-oy7)) """ then """ bond_coeff ay1-oy7 2.0212 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy7-ay1)) """ then """ bond_coeff oy7-ay1 2.0212 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay1-oy8)) """ then """ bond_coeff ay1-oy8 2.0433 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy8-ay1)) """ then """ bond_coeff oy8-ay1 2.0433 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay1-oy4)) """ then """ bond_coeff ay1-oy4 2.0412 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy4-ay1)) """ then """ bond_coeff oy4-ay1 2.0412 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay1-oy9)) """ then """ bond_coeff ay1-oy9 2.0128 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy9-ay1)) """ then """ bond_coeff oy9-ay1 2.0128 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay1-oy5)) """ then """ bond_coeff ay1-oy5 2.0234 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy5-ay1)) """ then """ bond_coeff oy5-ay1 2.0234 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay1-oy6)) """ then """ bond_coeff ay1-oy6 2.0170 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy6-ay1)) """ then """ bond_coeff oy6-ay1 2.0170 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy8)) """ then """ bond_coeff ay2-oy8 2.0234 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy8-ay2)) """ then """ bond_coeff oy8-ay2 2.0234 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy7)) """ then """ bond_coeff ay2-oy7 2.0412 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy7-ay2)) """ then """ bond_coeff oy7-ay2 2.0412 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy9)) """ then """ bond_coeff ay2-oy9 2.0170 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy9-ay2)) """ then """ bond_coeff oy9-ay2 2.0170 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy6)) """ then """ bond_coeff ay2-oy6 2.0128 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy6-ay2)) """ then """ bond_coeff oy6-ay2 2.0128 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy5)) """ then """ bond_coeff ay2-oy5 2.0433 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy5-ay2)) """ then """ bond_coeff oy5-ay2 2.0433 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy4)) """ then """ bond_coeff ay2-oy4 2.0212 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy4-ay2)) """ then """ bond_coeff oy4-ay2 2.0212 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oy7)) """ then """ bond_coeff sy1-oy7 1.7315 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy7-sy1)) """ then """ bond_coeff oy7-sy1 1.7315 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oy1)) """ then """ bond_coeff sy1-oy1 1.7262 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy1-sy1)) """ then """ bond_coeff oy1-sy1 1.7262 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oy2)) """ then """ bond_coeff sy1-oy2 1.7167 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy2-sy1)) """ then """ bond_coeff oy2-sy1 1.7167 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oy8)) """ then """ bond_coeff sy2-oy8 1.7304 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy8-sy2)) """ then """ bond_coeff oy8-sy2 1.7304 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oy1)) """ then """ bond_coeff sy2-oy1 1.7283 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy1-sy2)) """ then """ bond_coeff oy1-sy2 1.7283 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oy3)) """ then """ bond_coeff sy2-oy3 1.7230 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy3-sy2)) """ then """ bond_coeff oy3-sy2 1.7230 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oy3)) """ then """ bond_coeff sy1-oy3 1.7430 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy3-sy1)) """ then """ bond_coeff oy3-sy1 1.7430 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oy2)) """ then """ bond_coeff sy2-oy2 1.7230 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy2-sy2)) """ then """ bond_coeff oy2-sy2 1.7230 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy9-hoy)) """ then """ bond_coeff oy9-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oy9)) """ then """ bond_coeff hoy-oy9 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy5-hok)) """ then """ bond_coeff oy5-hok 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hok-oy5)) """ then """ bond_coeff hok-oy5 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy4-hok)) """ then """ bond_coeff oy4-hok 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hok-oy4)) """ then """ bond_coeff hok-oy4 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy6-hok)) """ then """ bond_coeff oy6-hok 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hok-oy6)) """ then """ bond_coeff hok-oy6 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oc24)) """ then """ bond_coeff sy1-oc24 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc24-sy1)) """ then """ bond_coeff oc24-sy1 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oc24)) """ then """ bond_coeff sy2-oc24 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc24-sy2)) """ then """ bond_coeff oc24-sy2 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc24)) """ then """ bond_coeff hoy-oc24 0.9450 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc24-hoy)) """ then """ bond_coeff oc24-hoy 0.9450 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oy4)) """ then """ bond_coeff sy1-oy4 1.7315 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy4-sy1)) """ then """ bond_coeff oy4-sy1 1.7315 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oy5)) """ then """ bond_coeff sy2-oy5 1.7304 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy5-sy2)) """ then """ bond_coeff oy5-sy2 1.7304 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy6-hoy)) """ then """ bond_coeff oy6-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oy6)) """ then """ bond_coeff hoy-oy6 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oap1-pap)) """ then """ bond_coeff oap1-pap 1.5700 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,pap-oap1)) """ then """ bond_coeff pap-oap1 1.5700 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oap1-hop)) """ then """ bond_coeff oap1-hop 0.9400 500.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hop-oap1)) """ then """ bond_coeff hop-oap1 0.9400 500.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc11-s')) """ then """ bond_coeff oc11-s' 1.5000 550.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,s'-oc11)) """ then """ bond_coeff s'-oc11 1.5000 550.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,s_m-oc15)) """ then """ bond_coeff s_m-oc15 1.5000 540.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc15-s_m)) """ then """ bond_coeff oc15-s_m 1.5000 540.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,o*-h*)) """ then """ bond_coeff o*-h* 0.9700 563.2800 -1428.2200 1902.1200 """ if """ $(is_typelabel(bond,h*-o*)) """ then """ bond_coeff h*-o* 0.9700 563.2800 -1428.2200 1902.1200 """ if """ $(is_typelabel(bond,sc2-oc12)) """ then """ bond_coeff sc2-oc12 1.6900 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc12-sc2)) """ then """ bond_coeff oc12-sc2 1.6900 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc2-oc13)) """ then """ bond_coeff sc2-oc13 1.6200 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc13-sc2)) """ then """ bond_coeff oc13-sc2 1.6200 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc3-oc12)) """ then """ bond_coeff sc3-oc12 1.6900 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc12-sc3)) """ then """ bond_coeff oc12-sc3 1.6900 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc3-oc14)) """ then """ bond_coeff sc3-oc14 1.6880 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc14-sc3)) """ then """ bond_coeff oc14-sc3 1.6880 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc3-oc22)) """ then """ bond_coeff sc3-oc22 1.6300 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc22-sc3)) """ then """ bond_coeff oc22-sc3 1.6300 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc14)) """ then """ bond_coeff hoy-oc14 0.9450 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc14-hoy)) """ then """ bond_coeff oc14-hoy 0.9450 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc18)) """ then """ bond_coeff ac3-oc18 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc18-ac3)) """ then """ bond_coeff oc18-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc16)) """ then """ bond_coeff ac3-oc16 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc16-ac3)) """ then """ bond_coeff oc16-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc21)) """ then """ bond_coeff ac3-oc21 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc21-ac3)) """ then """ bond_coeff oc21-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc19)) """ then """ bond_coeff ac3-oc19 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc19-ac3)) """ then """ bond_coeff oc19-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc17)) """ then """ bond_coeff ac3-oc17 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc17-ac3)) """ then """ bond_coeff oc17-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc20)) """ then """ bond_coeff ac3-oc20 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc20-ac3)) """ then """ bond_coeff oc20-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc21)) """ then """ bond_coeff hoy-oc21 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc21-hoy)) """ then """ bond_coeff oc21-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc18)) """ then """ bond_coeff hoy-oc18 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc18-hoy)) """ then """ bond_coeff oc18-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc16)) """ then """ bond_coeff hoy-oc16 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc16-hoy)) """ then """ bond_coeff oc16-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc20)) """ then """ bond_coeff hoy-oc20 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc20-hoy)) """ then """ bond_coeff oc20-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc19)) """ then """ bond_coeff hoy-oc19 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc19-hoy)) """ then """ bond_coeff oc19-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc17)) """ then """ bond_coeff hoy-oc17 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc17-hoy)) """ then """ bond_coeff oc17-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc10)) """ then """ bond_coeff ac2-oc10 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc10-ac2)) """ then """ bond_coeff oc10-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc7)) """ then """ bond_coeff ac2-oc7 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc7-ac2)) """ then """ bond_coeff oc7-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc9)) """ then """ bond_coeff ac2-oc9 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc9-ac2)) """ then """ bond_coeff oc9-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc6)) """ then """ bond_coeff ac2-oc6 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc6-ac2)) """ then """ bond_coeff oc6-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc8)) """ then """ bond_coeff ac2-oc8 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc8-ac2)) """ then """ bond_coeff oc8-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc5)) """ then """ bond_coeff ac2-oc5 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc5-ac2)) """ then """ bond_coeff oc5-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc10-hoc)) """ then """ bond_coeff oc10-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc10)) """ then """ bond_coeff hoc-oc10 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc7-hoc)) """ then """ bond_coeff oc7-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc7)) """ then """ bond_coeff hoc-oc7 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc9)) """ then """ bond_coeff hoc-oc9 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc9-hoc)) """ then """ bond_coeff oc9-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc6)) """ then """ bond_coeff hoc-oc6 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc6-hoc)) """ then """ bond_coeff oc6-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc24-sc4)) """ then """ bond_coeff oc24-sc4 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc4-oc24)) """ then """ bond_coeff sc4-oc24 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc4-oc23)) """ then """ bond_coeff sc4-oc23 1.6800 285.0000 0.0000 0.0000 """ bond_coeff sc4-oc23 1.6800 285.0000 0.0000 0.0000 if """ $(is_typelabel(bond,oc23-sc4)) """ then """ bond_coeff oc23-sc4 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc8)) """ then """ bond_coeff hoc-oc8 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc8-hoc)) """ then """ bond_coeff oc8-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc5)) """ then """ bond_coeff hoc-oc5 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc5-hoc)) """ then """ bond_coeff oc5-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hop-oap2)) """ then """ bond_coeff hop-oap2 0.9400 500.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oap2-hop)) """ then """ bond_coeff oap2-hop 0.9400 500.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc1-oc1)) """ then """ bond_coeff sc1-oc1 1.6800 250.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc1-sc1)) """ then """ bond_coeff oc1-sc1 1.6800 250.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ce1-oe1)) """ then """ bond_coeff ce1-oe1 1.4050 400.3954 -835.1951 1313.0142 """ if """ $(is_typelabel(bond,oe1-ce1)) """ then """ bond_coeff oe1-ce1 1.4050 400.3954 -835.1951 1313.0142 """ if """ $(is_typelabel(bond,ce1-he1)) """ then """ bond_coeff ce1-he1 1.0850 345.0000 -691.8900 844.6000 """ if """ $(is_typelabel(bond,he1-ce1)) """ then """ bond_coeff he1-ce1 1.0850 345.0000 -691.8900 844.6000 """ if """ $(is_typelabel(bond,ce1-ce1)) """ then """ bond_coeff ce1-ce1 1.5150 299.6700 -501.7700 679.8100 """ if """ $(is_typelabel(bond,ac1-oc3)) """ then """ bond_coeff ac1-oc3 1.9800 180.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc3-ac1)) """ then """ bond_coeff oc3-ac1 1.9800 180.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac1-oc4)) """ then """ bond_coeff ac1-oc4 1.8100 180.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc4-ac1)) """ then """ bond_coeff oc4-ac1 1.8100 180.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc4)) """ then """ bond_coeff hoc-oc4 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc4-hoc)) """ then """ bond_coeff oc4-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(angle,oy7-ay1-oy8)) """ then """ angle_coeff oy7-ay1-oy8 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay1-oy8 bb 0.0000 2.0212 2.0433 """ """ angle_coeff oy7-ay1-oy8 ba 0.0000 0.0000 2.0212 2.0433 """ if """ $(is_typelabel(angle,oy8-ay1-oy7)) """ then """ angle_coeff oy8-ay1-oy7 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay1-oy7 bb 0.0000 2.0212 2.0433 """ """ angle_coeff oy8-ay1-oy7 ba 0.0000 0.0000 2.0212 2.0433 """ if """ $(is_typelabel(angle,oy7-ay1-oy4)) """ then """ angle_coeff oy7-ay1-oy4 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay1-oy4 bb 0.0000 2.0212 2.0412 """ """ angle_coeff oy7-ay1-oy4 ba 0.0000 0.0000 2.0212 2.0412 """ if """ $(is_typelabel(angle,oy4-ay1-oy7)) """ then """ angle_coeff oy4-ay1-oy7 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay1-oy7 bb 0.0000 2.0212 2.0412 """ """ angle_coeff oy4-ay1-oy7 ba 0.0000 0.0000 2.0212 2.0412 """ if """ $(is_typelabel(angle,oy7-ay1-oy9)) """ then """ angle_coeff oy7-ay1-oy9 94.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay1-oy9 bb 0.0000 2.0212 2.0128 """ """ angle_coeff oy7-ay1-oy9 ba 0.0000 0.0000 2.0212 2.0128 """ if """ $(is_typelabel(angle,oy9-ay1-oy7)) """ then """ angle_coeff oy9-ay1-oy7 94.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay1-oy7 bb 0.0000 2.0212 2.0128 """ """ angle_coeff oy9-ay1-oy7 ba 0.0000 0.0000 2.0212 2.0128 """ if """ $(is_typelabel(angle,oy7-ay1-oy5)) """ then """ angle_coeff oy7-ay1-oy5 166.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay1-oy5 bb 0.0000 2.0212 2.0234 """ """ angle_coeff oy7-ay1-oy5 ba 0.0000 0.0000 2.0212 2.0234 """ if """ $(is_typelabel(angle,oy5-ay1-oy7)) """ then """ angle_coeff oy5-ay1-oy7 166.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay1-oy7 bb 0.0000 2.0212 2.0234 """ """ angle_coeff oy5-ay1-oy7 ba 0.0000 0.0000 2.0212 2.0234 """ if """ $(is_typelabel(angle,oy7-ay1-oy6)) """ then """ angle_coeff oy7-ay1-oy6 95.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay1-oy6 bb 0.0000 2.0212 2.0170 """ """ angle_coeff oy7-ay1-oy6 ba 0.0000 0.0000 2.0212 2.0170 """ if """ $(is_typelabel(angle,oy6-ay1-oy7)) """ then """ angle_coeff oy6-ay1-oy7 95.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay1-oy7 bb 0.0000 2.0212 2.0170 """ """ angle_coeff oy6-ay1-oy7 ba 0.0000 0.0000 2.0212 2.0170 """ if """ $(is_typelabel(angle,oy8-ay1-oy4)) """ then """ angle_coeff oy8-ay1-oy4 98.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay1-oy4 bb 0.0000 2.0433 2.0412 """ """ angle_coeff oy8-ay1-oy4 ba 0.0000 0.0000 2.0433 2.0412 """ if """ $(is_typelabel(angle,oy4-ay1-oy8)) """ then """ angle_coeff oy4-ay1-oy8 98.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay1-oy8 bb 0.0000 2.0433 2.0412 """ """ angle_coeff oy4-ay1-oy8 ba 0.0000 0.0000 2.0433 2.0412 """ if """ $(is_typelabel(angle,oy8-ay1-oy9)) """ then """ angle_coeff oy8-ay1-oy9 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay1-oy9 bb 0.0000 2.0433 2.0128 """ """ angle_coeff oy8-ay1-oy9 ba 0.0000 0.0000 2.0433 2.0128 """ if """ $(is_typelabel(angle,oy9-ay1-oy8)) """ then """ angle_coeff oy9-ay1-oy8 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay1-oy8 bb 0.0000 2.0433 2.0128 """ """ angle_coeff oy9-ay1-oy8 ba 0.0000 0.0000 2.0433 2.0128 """ if """ $(is_typelabel(angle,oy8-ay1-oy5)) """ then """ angle_coeff oy8-ay1-oy5 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay1-oy5 bb 0.0000 2.0433 2.0234 """ """ angle_coeff oy8-ay1-oy5 ba 0.0000 0.0000 2.0433 2.0234 """ if """ $(is_typelabel(angle,oy5-ay1-oy8)) """ then """ angle_coeff oy5-ay1-oy8 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay1-oy8 bb 0.0000 2.0433 2.0234 """ """ angle_coeff oy5-ay1-oy8 ba 0.0000 0.0000 2.0433 2.0234 """ if """ $(is_typelabel(angle,oy8-ay1-oy6)) """ then """ angle_coeff oy8-ay1-oy6 167.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay1-oy6 bb 0.0000 2.0433 2.0170 """ """ angle_coeff oy8-ay1-oy6 ba 0.0000 0.0000 2.0433 2.0170 """ if """ $(is_typelabel(angle,oy6-ay1-oy8)) """ then """ angle_coeff oy6-ay1-oy8 167.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay1-oy8 bb 0.0000 2.0433 2.0170 """ """ angle_coeff oy6-ay1-oy8 ba 0.0000 0.0000 2.0433 2.0170 """ if """ $(is_typelabel(angle,oy9-ay1-oy4)) """ then """ angle_coeff oy9-ay1-oy4 167.1000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay1-oy4 bb 0.0000 2.0128 2.0412 """ """ angle_coeff oy9-ay1-oy4 ba 0.0000 0.0000 2.0128 2.0412 """ if """ $(is_typelabel(angle,oy4-ay1-oy9)) """ then """ angle_coeff oy4-ay1-oy9 167.1000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay1-oy9 bb 0.0000 2.0128 2.0412 """ """ angle_coeff oy4-ay1-oy9 ba 0.0000 0.0000 2.0128 2.0412 """ if """ $(is_typelabel(angle,oy5-ay1-oy4)) """ then """ angle_coeff oy5-ay1-oy4 92.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay1-oy4 bb 0.0000 2.0234 2.0412 """ """ angle_coeff oy5-ay1-oy4 ba 0.0000 0.0000 2.0234 2.0412 """ if """ $(is_typelabel(angle,oy4-ay1-oy5)) """ then """ angle_coeff oy4-ay1-oy5 92.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay1-oy5 bb 0.0000 2.0234 2.0412 """ """ angle_coeff oy4-ay1-oy5 ba 0.0000 0.0000 2.0234 2.0412 """ if """ $(is_typelabel(angle,oy4-ay1-oy6)) """ then """ angle_coeff oy4-ay1-oy6 92.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay1-oy6 bb 0.0000 2.0412 2.0170 """ """ angle_coeff oy4-ay1-oy6 ba 0.0000 0.0000 2.0412 2.0170 """ if """ $(is_typelabel(angle,oy6-ay1-oy4)) """ then """ angle_coeff oy6-ay1-oy4 92.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay1-oy4 bb 0.0000 2.0412 2.0170 """ """ angle_coeff oy6-ay1-oy4 ba 0.0000 0.0000 2.0412 2.0170 """ if """ $(is_typelabel(angle,oy9-ay1-oy5)) """ then """ angle_coeff oy9-ay1-oy5 95.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay1-oy5 bb 0.0000 2.0128 2.0234 """ """ angle_coeff oy9-ay1-oy5 ba 0.0000 0.0000 2.0128 2.0234 """ if """ $(is_typelabel(angle,oy5-ay1-oy9)) """ then """ angle_coeff oy5-ay1-oy9 95.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay1-oy9 bb 0.0000 2.0128 2.0234 """ """ angle_coeff oy5-ay1-oy9 ba 0.0000 0.0000 2.0128 2.0234 """ if """ $(is_typelabel(angle,oy9-ay1-oy6)) """ then """ angle_coeff oy9-ay1-oy6 77.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay1-oy6 bb 0.0000 2.0128 2.0170 """ """ angle_coeff oy9-ay1-oy6 ba 0.0000 0.0000 2.0128 2.0170 """ if """ $(is_typelabel(angle,oy6-ay1-oy9)) """ then """ angle_coeff oy6-ay1-oy9 77.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay1-oy9 bb 0.0000 2.0128 2.0170 """ """ angle_coeff oy6-ay1-oy9 ba 0.0000 0.0000 2.0128 2.0170 """ if """ $(is_typelabel(angle,oy5-ay1-oy6)) """ then """ angle_coeff oy5-ay1-oy6 94.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay1-oy6 bb 0.0000 2.0234 2.0170 """ """ angle_coeff oy5-ay1-oy6 ba 0.0000 0.0000 2.0234 2.0170 """ if """ $(is_typelabel(angle,oy6-ay1-oy5)) """ then """ angle_coeff oy6-ay1-oy5 94.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay1-oy5 bb 0.0000 2.0234 2.0170 """ """ angle_coeff oy6-ay1-oy5 ba 0.0000 0.0000 2.0234 2.0170 """ if """ $(is_typelabel(angle,oy7-ay2-oy8)) """ then """ angle_coeff oy7-ay2-oy8 92.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay2-oy8 bb 0.0000 2.0412 2.0234 """ """ angle_coeff oy7-ay2-oy8 ba 0.0000 0.0000 2.0412 2.0234 """ if """ $(is_typelabel(angle,oy8-ay2-oy7)) """ then """ angle_coeff oy8-ay2-oy7 92.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay2-oy7 bb 0.0000 2.0412 2.0234 """ """ angle_coeff oy8-ay2-oy7 ba 0.0000 0.0000 2.0412 2.0234 """ if """ $(is_typelabel(angle,oy8-ay2-oy9)) """ then """ angle_coeff oy8-ay2-oy9 94.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay2-oy9 bb 0.0000 2.0234 2.0170 """ """ angle_coeff oy8-ay2-oy9 ba 0.0000 0.0000 2.0234 2.0170 """ if """ $(is_typelabel(angle,oy9-ay2-oy8)) """ then """ angle_coeff oy9-ay2-oy8 94.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay2-oy8 bb 0.0000 2.0234 2.0170 """ """ angle_coeff oy9-ay2-oy8 ba 0.0000 0.0000 2.0234 2.0170 """ if """ $(is_typelabel(angle,oy8-ay2-oy6)) """ then """ angle_coeff oy8-ay2-oy6 95.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay2-oy6 bb 0.0000 2.0234 2.0128 """ """ angle_coeff oy8-ay2-oy6 ba 0.0000 0.0000 2.0234 2.0128 """ if """ $(is_typelabel(angle,oy6-ay2-oy8)) """ then """ angle_coeff oy6-ay2-oy8 95.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay2-oy8 bb 0.0000 2.0234 2.0128 """ """ angle_coeff oy6-ay2-oy8 ba 0.0000 0.0000 2.0234 2.0128 """ if """ $(is_typelabel(angle,oy8-ay2-oy5)) """ then """ angle_coeff oy8-ay2-oy5 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay2-oy5 bb 0.0000 2.0234 2.0433 """ """ angle_coeff oy8-ay2-oy5 ba 0.0000 0.0000 2.0234 2.0433 """ if """ $(is_typelabel(angle,oy5-ay2-oy8)) """ then """ angle_coeff oy5-ay2-oy8 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay2-oy8 bb 0.0000 2.0234 2.0433 """ """ angle_coeff oy5-ay2-oy8 ba 0.0000 0.0000 2.0234 2.0433 """ if """ $(is_typelabel(angle,oy8-ay2-oy4)) """ then """ angle_coeff oy8-ay2-oy4 166.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay2-oy4 bb 0.0000 2.0234 2.0212 """ """ angle_coeff oy8-ay2-oy4 ba 0.0000 0.0000 2.0234 2.0212 """ if """ $(is_typelabel(angle,oy4-ay2-oy8)) """ then """ angle_coeff oy4-ay2-oy8 166.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay2-oy8 bb 0.0000 2.0234 2.0212 """ """ angle_coeff oy4-ay2-oy8 ba 0.0000 0.0000 2.0234 2.0212 """ if """ $(is_typelabel(angle,oy7-ay2-oy9)) """ then """ angle_coeff oy7-ay2-oy9 92.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay2-oy9 bb 0.0000 2.0412 2.0170 """ """ angle_coeff oy7-ay2-oy9 ba 0.0000 0.0000 2.0412 2.0170 """ if """ $(is_typelabel(angle,oy9-ay2-oy7)) """ then """ angle_coeff oy9-ay2-oy7 92.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay2-oy7 bb 0.0000 2.0412 2.0170 """ """ angle_coeff oy9-ay2-oy7 ba 0.0000 0.0000 2.0412 2.0170 """ if """ $(is_typelabel(angle,oy7-ay2-oy6)) """ then """ angle_coeff oy7-ay2-oy6 167.1000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay2-oy6 bb 0.0000 2.0412 2.0128 """ """ angle_coeff oy7-ay2-oy6 ba 0.0000 0.0000 2.0412 2.0128 """ if """ $(is_typelabel(angle,oy6-ay2-oy7)) """ then """ angle_coeff oy6-ay2-oy7 167.1000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay2-oy7 bb 0.0000 2.0412 2.0128 """ """ angle_coeff oy6-ay2-oy7 ba 0.0000 0.0000 2.0412 2.0128 """ if """ $(is_typelabel(angle,oy7-ay2-oy5)) """ then """ angle_coeff oy7-ay2-oy5 98.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay2-oy5 bb 0.0000 2.0412 2.0433 """ """ angle_coeff oy7-ay2-oy5 ba 0.0000 0.0000 2.0412 2.0433 """ if """ $(is_typelabel(angle,oy5-ay2-oy7)) """ then """ angle_coeff oy5-ay2-oy7 98.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay2-oy7 bb 0.0000 2.0412 2.0433 """ """ angle_coeff oy5-ay2-oy7 ba 0.0000 0.0000 2.0412 2.0433 """ if """ $(is_typelabel(angle,oy7-ay2-oy4)) """ then """ angle_coeff oy7-ay2-oy4 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay2-oy4 bb 0.0000 2.0412 2.0212 """ """ angle_coeff oy7-ay2-oy4 ba 0.0000 0.0000 2.0412 2.0212 """ if """ $(is_typelabel(angle,oy4-ay2-oy7)) """ then """ angle_coeff oy4-ay2-oy7 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay2-oy7 bb 0.0000 2.0412 2.0212 """ """ angle_coeff oy4-ay2-oy7 ba 0.0000 0.0000 2.0412 2.0212 """ if """ $(is_typelabel(angle,oy9-ay2-oy6)) """ then """ angle_coeff oy9-ay2-oy6 77.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay2-oy6 bb 0.0000 2.0170 2.0128 """ """ angle_coeff oy9-ay2-oy6 ba 0.0000 0.0000 2.0170 2.0128 """ if """ $(is_typelabel(angle,oy6-ay2-oy9)) """ then """ angle_coeff oy6-ay2-oy9 77.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay2-oy9 bb 0.0000 2.0170 2.0128 """ """ angle_coeff oy6-ay2-oy9 ba 0.0000 0.0000 2.0170 2.0128 """ if """ $(is_typelabel(angle,oy9-ay2-oy5)) """ then """ angle_coeff oy9-ay2-oy5 167.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay2-oy5 bb 0.0000 2.0170 2.0433 """ """ angle_coeff oy9-ay2-oy5 ba 0.0000 0.0000 2.0170 2.0433 """ if """ $(is_typelabel(angle,oy5-ay2-oy9)) """ then """ angle_coeff oy5-ay2-oy9 167.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay2-oy9 bb 0.0000 2.0170 2.0433 """ """ angle_coeff oy5-ay2-oy9 ba 0.0000 0.0000 2.0170 2.0433 """ if """ $(is_typelabel(angle,oy9-ay2-oy4)) """ then """ angle_coeff oy9-ay2-oy4 95.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay2-oy4 bb 0.0000 2.0170 2.0212 """ """ angle_coeff oy9-ay2-oy4 ba 0.0000 0.0000 2.0170 2.0212 """ if """ $(is_typelabel(angle,oy4-ay2-oy9)) """ then """ angle_coeff oy4-ay2-oy9 95.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay2-oy9 bb 0.0000 2.0170 2.0212 """ """ angle_coeff oy4-ay2-oy9 ba 0.0000 0.0000 2.0170 2.0212 """ if """ $(is_typelabel(angle,oy5-ay2-oy6)) """ then """ angle_coeff oy5-ay2-oy6 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay2-oy6 bb 0.0000 2.0433 2.0128 """ """ angle_coeff oy5-ay2-oy6 ba 0.0000 0.0000 2.0433 2.0128 """ if """ $(is_typelabel(angle,oy6-ay2-oy5)) """ then """ angle_coeff oy6-ay2-oy5 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay2-oy5 bb 0.0000 2.0433 2.0128 """ """ angle_coeff oy6-ay2-oy5 ba 0.0000 0.0000 2.0433 2.0128 """ if """ $(is_typelabel(angle,oy4-ay2-oy6)) """ then """ angle_coeff oy4-ay2-oy6 94.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay2-oy6 bb 0.0000 2.0212 2.0128 """ """ angle_coeff oy4-ay2-oy6 ba 0.0000 0.0000 2.0212 2.0128 """ if """ $(is_typelabel(angle,oy6-ay2-oy4)) """ then """ angle_coeff oy6-ay2-oy4 94.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay2-oy4 bb 0.0000 2.0212 2.0128 """ """ angle_coeff oy6-ay2-oy4 ba 0.0000 0.0000 2.0212 2.0128 """ if """ $(is_typelabel(angle,oy5-ay2-oy4)) """ then """ angle_coeff oy5-ay2-oy4 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay2-oy4 bb 0.0000 2.0433 2.0212 """ """ angle_coeff oy5-ay2-oy4 ba 0.0000 0.0000 2.0433 2.0212 """ if """ $(is_typelabel(angle,oy4-ay2-oy5)) """ then """ angle_coeff oy4-ay2-oy5 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay2-oy5 bb 0.0000 2.0433 2.0212 """ """ angle_coeff oy4-ay2-oy5 ba 0.0000 0.0000 2.0433 2.0212 """ if """ $(is_typelabel(angle,oy7-sy1-oy1)) """ then """ angle_coeff oy7-sy1-oy1 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-sy1-oy1 bb 0.0000 1.7315 1.7262 """ """ angle_coeff oy7-sy1-oy1 ba 0.0000 0.0000 1.7315 1.7262 """ if """ $(is_typelabel(angle,oy1-sy1-oy7)) """ then """ angle_coeff oy1-sy1-oy7 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy1-oy7 bb 0.0000 1.7315 1.7262 """ """ angle_coeff oy1-sy1-oy7 ba 0.0000 0.0000 1.7315 1.7262 """ if """ $(is_typelabel(angle,oy7-sy1-oy2)) """ then """ angle_coeff oy7-sy1-oy2 112.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-sy1-oy2 bb 0.0000 1.7315 1.7167 """ """ angle_coeff oy7-sy1-oy2 ba 0.0000 0.0000 1.7315 1.7167 """ if """ $(is_typelabel(angle,oy2-sy1-oy7)) """ then """ angle_coeff oy2-sy1-oy7 112.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy1-oy7 bb 0.0000 1.7315 1.7167 """ """ angle_coeff oy2-sy1-oy7 ba 0.0000 0.0000 1.7315 1.7167 """ if """ $(is_typelabel(angle,oy1-sy1-oy2)) """ then """ angle_coeff oy1-sy1-oy2 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy1-oy2 bb 0.0000 1.7262 1.7167 """ """ angle_coeff oy1-sy1-oy2 ba 0.0000 0.0000 1.7262 1.7167 """ if """ $(is_typelabel(angle,oy2-sy1-oy1)) """ then """ angle_coeff oy2-sy1-oy1 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy1-oy1 bb 0.0000 1.7262 1.7167 """ """ angle_coeff oy2-sy1-oy1 ba 0.0000 0.0000 1.7262 1.7167 """ if """ $(is_typelabel(angle,oy8-sy2-oy1)) """ then """ angle_coeff oy8-sy2-oy1 110.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-sy2-oy1 bb 0.0000 1.7304 1.7283 """ """ angle_coeff oy8-sy2-oy1 ba 0.0000 0.0000 1.7304 1.7283 """ if """ $(is_typelabel(angle,oy1-sy2-oy8)) """ then """ angle_coeff oy1-sy2-oy8 110.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy2-oy8 bb 0.0000 1.7304 1.7283 """ """ angle_coeff oy1-sy2-oy8 ba 0.0000 0.0000 1.7304 1.7283 """ if """ $(is_typelabel(angle,oy8-sy2-oy3)) """ then """ angle_coeff oy8-sy2-oy3 110.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-sy2-oy3 bb 0.0000 1.7304 1.7230 """ """ angle_coeff oy8-sy2-oy3 ba 0.0000 0.0000 1.7304 1.7230 """ if """ $(is_typelabel(angle,oy3-sy2-oy8)) """ then """ angle_coeff oy3-sy2-oy8 110.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy2-oy8 bb 0.0000 1.7304 1.7230 """ """ angle_coeff oy3-sy2-oy8 ba 0.0000 0.0000 1.7304 1.7230 """ if """ $(is_typelabel(angle,oy1-sy2-oy3)) """ then """ angle_coeff oy1-sy2-oy3 107.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy2-oy3 bb 0.0000 1.7283 1.7230 """ """ angle_coeff oy1-sy2-oy3 ba 0.0000 0.0000 1.7283 1.7230 """ if """ $(is_typelabel(angle,oy3-sy2-oy1)) """ then """ angle_coeff oy3-sy2-oy1 107.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy2-oy1 bb 0.0000 1.7283 1.7230 """ """ angle_coeff oy3-sy2-oy1 ba 0.0000 0.0000 1.7283 1.7230 """ if """ $(is_typelabel(angle,oy7-sy1-oy3)) """ then """ angle_coeff oy7-sy1-oy3 110.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-sy1-oy3 bb 0.0000 1.7315 1.7430 """ """ angle_coeff oy7-sy1-oy3 ba 0.0000 0.0000 1.7315 1.7430 """ if """ $(is_typelabel(angle,oy3-sy1-oy7)) """ then """ angle_coeff oy3-sy1-oy7 110.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy1-oy7 bb 0.0000 1.7315 1.7430 """ """ angle_coeff oy3-sy1-oy7 ba 0.0000 0.0000 1.7315 1.7430 """ if """ $(is_typelabel(angle,oy2-sy1-oy3)) """ then """ angle_coeff oy2-sy1-oy3 106.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy1-oy3 bb 0.0000 1.7167 1.7430 """ """ angle_coeff oy2-sy1-oy3 ba 0.0000 0.0000 1.7167 1.7430 """ if """ $(is_typelabel(angle,oy3-sy1-oy2)) """ then """ angle_coeff oy3-sy1-oy2 106.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy1-oy2 bb 0.0000 1.7167 1.7430 """ """ angle_coeff oy3-sy1-oy2 ba 0.0000 0.0000 1.7167 1.7430 """ if """ $(is_typelabel(angle,oy8-sy2-oy2)) """ then """ angle_coeff oy8-sy2-oy2 112.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-sy2-oy2 bb 0.0000 1.7304 1.7230 """ """ angle_coeff oy8-sy2-oy2 ba 0.0000 0.0000 1.7304 1.7230 """ if """ $(is_typelabel(angle,oy2-sy2-oy8)) """ then """ angle_coeff oy2-sy2-oy8 112.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy2-oy8 bb 0.0000 1.7304 1.7230 """ """ angle_coeff oy2-sy2-oy8 ba 0.0000 0.0000 1.7304 1.7230 """ if """ $(is_typelabel(angle,oy1-sy2-oy2)) """ then """ angle_coeff oy1-sy2-oy2 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy2-oy2 bb 0.0000 1.7283 1.7230 """ """ angle_coeff oy1-sy2-oy2 ba 0.0000 0.0000 1.7283 1.7230 """ if """ $(is_typelabel(angle,oy2-sy2-oy1)) """ then """ angle_coeff oy2-sy2-oy1 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy2-oy1 bb 0.0000 1.7283 1.7230 """ """ angle_coeff oy2-sy2-oy1 ba 0.0000 0.0000 1.7283 1.7230 """ if """ $(is_typelabel(angle,oy2-sy2-oy3)) """ then """ angle_coeff oy2-sy2-oy3 109.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy2-oy3 bb 0.0000 1.7230 1.7230 """ """ angle_coeff oy2-sy2-oy3 ba 0.0000 0.0000 1.7230 1.7230 """ if """ $(is_typelabel(angle,oy3-sy2-oy2)) """ then """ angle_coeff oy3-sy2-oy2 109.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy2-oy2 bb 0.0000 1.7230 1.7230 """ """ angle_coeff oy3-sy2-oy2 ba 0.0000 0.0000 1.7230 1.7230 """ if """ $(is_typelabel(angle,ay1-oy7-sy1)) """ then """ angle_coeff ay1-oy7-sy1 123.7000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy7-sy1 bb 0.0000 2.0212 1.7315 """ """ angle_coeff ay1-oy7-sy1 ba 0.0000 0.0000 2.0212 1.7315 """ if """ $(is_typelabel(angle,sy1-oy7-ay1)) """ then """ angle_coeff sy1-oy7-ay1 123.7000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy7-ay1 bb 0.0000 2.0212 1.7315 """ """ angle_coeff sy1-oy7-ay1 ba 0.0000 0.0000 2.0212 1.7315 """ if """ $(is_typelabel(angle,ay1-oy8-ay2)) """ then """ angle_coeff ay1-oy8-ay2 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy8-ay2 bb 0.0000 2.0433 2.0234 """ """ angle_coeff ay1-oy8-ay2 ba 0.0000 0.0000 2.0433 2.0234 """ if """ $(is_typelabel(angle,ay2-oy8-ay1)) """ then """ angle_coeff ay2-oy8-ay1 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy8-ay1 bb 0.0000 2.0433 2.0234 """ """ angle_coeff ay2-oy8-ay1 ba 0.0000 0.0000 2.0433 2.0234 """ if """ $(is_typelabel(angle,ay1-oy8-sy2)) """ then """ angle_coeff ay1-oy8-sy2 127.2000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy8-sy2 bb 0.0000 2.0433 1.7304 """ """ angle_coeff ay1-oy8-sy2 ba 0.0000 0.0000 2.0433 1.7304 """ if """ $(is_typelabel(angle,sy2-oy8-ay1)) """ then """ angle_coeff sy2-oy8-ay1 127.2000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy8-ay1 bb 0.0000 2.0433 1.7304 """ """ angle_coeff sy2-oy8-ay1 ba 0.0000 0.0000 2.0433 1.7304 """ if """ $(is_typelabel(angle,ay2-oy8-sy2)) """ then """ angle_coeff ay2-oy8-sy2 123.8000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy8-sy2 bb 0.0000 2.0234 1.7304 """ """ angle_coeff ay2-oy8-sy2 ba 0.0000 0.0000 2.0234 1.7304 """ if """ $(is_typelabel(angle,sy2-oy8-ay2)) """ then """ angle_coeff sy2-oy8-ay2 123.8000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy8-ay2 bb 0.0000 2.0234 1.7304 """ """ angle_coeff sy2-oy8-ay2 ba 0.0000 0.0000 2.0234 1.7304 """ if """ $(is_typelabel(angle,sy1-oy1-sy2)) """ then """ angle_coeff sy1-oy1-sy2 128.8000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy1-sy2 bb 0.0000 1.7262 1.7283 """ """ angle_coeff sy1-oy1-sy2 ba 0.0000 0.0000 1.7262 1.7283 """ if """ $(is_typelabel(angle,sy2-oy1-sy1)) """ then """ angle_coeff sy2-oy1-sy1 128.8000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy1-sy1 bb 0.0000 1.7262 1.7283 """ """ angle_coeff sy2-oy1-sy1 ba 0.0000 0.0000 1.7262 1.7283 """ if """ $(is_typelabel(angle,sy1-oy2-sy2)) """ then """ angle_coeff sy1-oy2-sy2 139.9000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy2-sy2 bb 0.0000 1.7167 1.7230 """ """ angle_coeff sy1-oy2-sy2 ba 0.0000 0.0000 1.7167 1.7230 """ if """ $(is_typelabel(angle,sy2-oy2-sy1)) """ then """ angle_coeff sy2-oy2-sy1 139.9000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy2-sy1 bb 0.0000 1.7167 1.7230 """ """ angle_coeff sy2-oy2-sy1 ba 0.0000 0.0000 1.7167 1.7230 """ if """ $(is_typelabel(angle,sy1-oy3-sy2)) """ then """ angle_coeff sy1-oy3-sy2 128.2000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy3-sy2 bb 0.0000 1.7430 1.7230 """ """ angle_coeff sy1-oy3-sy2 ba 0.0000 0.0000 1.7430 1.7230 """ if """ $(is_typelabel(angle,sy2-oy3-sy1)) """ then """ angle_coeff sy2-oy3-sy1 128.2000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy3-sy1 bb 0.0000 1.7430 1.7230 """ """ angle_coeff sy2-oy3-sy1 ba 0.0000 0.0000 1.7430 1.7230 """ if """ $(is_typelabel(angle,ay1-oy7-ay2)) """ then """ angle_coeff ay1-oy7-ay2 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy7-ay2 bb 0.0000 2.0212 2.0412 """ """ angle_coeff ay1-oy7-ay2 ba 0.0000 0.0000 2.0212 2.0412 """ if """ $(is_typelabel(angle,ay2-oy7-ay1)) """ then """ angle_coeff ay2-oy7-ay1 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy7-ay1 bb 0.0000 2.0212 2.0412 """ """ angle_coeff ay2-oy7-ay1 ba 0.0000 0.0000 2.0212 2.0412 """ if """ $(is_typelabel(angle,ay2-oy7-sy1)) """ then """ angle_coeff ay2-oy7-sy1 127.5000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy7-sy1 bb 0.0000 2.0412 1.7315 """ """ angle_coeff ay2-oy7-sy1 ba 0.0000 0.0000 2.0412 1.7315 """ if """ $(is_typelabel(angle,sy1-oy7-ay2)) """ then """ angle_coeff sy1-oy7-ay2 127.5000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy7-ay2 bb 0.0000 2.0412 1.7315 """ """ angle_coeff sy1-oy7-ay2 ba 0.0000 0.0000 2.0412 1.7315 """ if """ $(is_typelabel(angle,ay2-oy9-hoy)) """ then """ angle_coeff ay2-oy9-hoy 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy9-hoy bb 0.0000 2.0170 0.9290 """ """ angle_coeff ay2-oy9-hoy ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,hoy-oy9-ay2)) """ then """ angle_coeff hoy-oy9-ay2 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hoy-oy9-ay2 bb 0.0000 2.0170 0.9290 """ """ angle_coeff hoy-oy9-ay2 ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,ay2-oy5-hok)) """ then """ angle_coeff ay2-oy5-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy5-hok bb 0.0000 2.0433 0.9290 """ """ angle_coeff ay2-oy5-hok ba 0.0000 0.0000 2.0433 0.9290 """ if """ $(is_typelabel(angle,hok-oy5-ay2)) """ then """ angle_coeff hok-oy5-ay2 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy5-ay2 bb 0.0000 2.0433 0.9290 """ """ angle_coeff hok-oy5-ay2 ba 0.0000 0.0000 2.0433 0.9290 """ if """ $(is_typelabel(angle,ay1-oy4-hok)) """ then """ angle_coeff ay1-oy4-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy4-hok bb 0.0000 2.0412 0.9290 """ """ angle_coeff ay1-oy4-hok ba 0.0000 0.0000 2.0412 0.9290 """ if """ $(is_typelabel(angle,hok-oy4-ay1)) """ then """ angle_coeff hok-oy4-ay1 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy4-ay1 bb 0.0000 2.0412 0.9290 """ """ angle_coeff hok-oy4-ay1 ba 0.0000 0.0000 2.0412 0.9290 """ if """ $(is_typelabel(angle,ay2-oy6-hok)) """ then """ angle_coeff ay2-oy6-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy6-hok bb 0.0000 2.0128 0.9290 """ """ angle_coeff ay2-oy6-hok ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,hok-oy6-ay2)) """ then """ angle_coeff hok-oy6-ay2 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy6-ay2 bb 0.0000 2.0128 0.9290 """ """ angle_coeff hok-oy6-ay2 ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,ay1-oy9-ay2)) """ then """ angle_coeff ay1-oy9-ay2 103.0000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy9-ay2 bb 0.0000 2.0128 2.0170 """ """ angle_coeff ay1-oy9-ay2 ba 0.0000 0.0000 2.0128 2.0170 """ if """ $(is_typelabel(angle,ay2-oy9-ay1)) """ then """ angle_coeff ay2-oy9-ay1 103.0000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy9-ay1 bb 0.0000 2.0128 2.0170 """ """ angle_coeff ay2-oy9-ay1 ba 0.0000 0.0000 2.0128 2.0170 """ if """ $(is_typelabel(angle,ay1-oy9-hoy)) """ then """ angle_coeff ay1-oy9-hoy 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy9-hoy bb 0.0000 2.0128 0.9290 """ """ angle_coeff ay1-oy9-hoy ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,hoy-oy9-ay1)) """ then """ angle_coeff hoy-oy9-ay1 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hoy-oy9-ay1 bb 0.0000 2.0128 0.9290 """ """ angle_coeff hoy-oy9-ay1 ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,ay1-oy5-ay2)) """ then """ angle_coeff ay1-oy5-ay2 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy5-ay2 bb 0.0000 2.0234 2.0433 """ """ angle_coeff ay1-oy5-ay2 ba 0.0000 0.0000 2.0234 2.0433 """ if """ $(is_typelabel(angle,ay2-oy5-ay1)) """ then """ angle_coeff ay2-oy5-ay1 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy5-ay1 bb 0.0000 2.0234 2.0433 """ """ angle_coeff ay2-oy5-ay1 ba 0.0000 0.0000 2.0234 2.0433 """ if """ $(is_typelabel(angle,ay1-oy5-hok)) """ then """ angle_coeff ay1-oy5-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy5-hok bb 0.0000 2.0234 0.9290 """ """ angle_coeff ay1-oy5-hok ba 0.0000 0.0000 2.0234 0.9290 """ if """ $(is_typelabel(angle,hok-oy5-ay1)) """ then """ angle_coeff hok-oy5-ay1 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy5-ay1 bb 0.0000 2.0234 0.9290 """ """ angle_coeff hok-oy5-ay1 ba 0.0000 0.0000 2.0234 0.9290 """ if """ $(is_typelabel(angle,ay1-oy4-ay2)) """ then """ angle_coeff ay1-oy4-ay2 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy4-ay2 bb 0.0000 2.0412 2.0212 """ """ angle_coeff ay1-oy4-ay2 ba 0.0000 0.0000 2.0412 2.0212 """ if """ $(is_typelabel(angle,ay2-oy4-ay1)) """ then """ angle_coeff ay2-oy4-ay1 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy4-ay1 bb 0.0000 2.0412 2.0212 """ """ angle_coeff ay2-oy4-ay1 ba 0.0000 0.0000 2.0412 2.0212 """ if """ $(is_typelabel(angle,ay2-oy4-hok)) """ then """ angle_coeff ay2-oy4-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy4-hok bb 0.0000 2.0212 0.9290 """ """ angle_coeff ay2-oy4-hok ba 0.0000 0.0000 2.0212 0.9290 """ if """ $(is_typelabel(angle,hok-oy4-ay2)) """ then """ angle_coeff hok-oy4-ay2 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy4-ay2 bb 0.0000 2.0212 0.9290 """ """ angle_coeff hok-oy4-ay2 ba 0.0000 0.0000 2.0212 0.9290 """ if """ $(is_typelabel(angle,ay1-oy6-ay2)) """ then """ angle_coeff ay1-oy6-ay2 103.0000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy6-ay2 bb 0.0000 2.0170 2.0128 """ """ angle_coeff ay1-oy6-ay2 ba 0.0000 0.0000 2.0170 2.0128 """ if """ $(is_typelabel(angle,ay2-oy6-ay1)) """ then """ angle_coeff ay2-oy6-ay1 103.0000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy6-ay1 bb 0.0000 2.0170 2.0128 """ """ angle_coeff ay2-oy6-ay1 ba 0.0000 0.0000 2.0170 2.0128 """ if """ $(is_typelabel(angle,ay1-oy6-hok)) """ then """ angle_coeff ay1-oy6-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy6-hok bb 0.0000 2.0170 0.9290 """ """ angle_coeff ay1-oy6-hok ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,hok-oy6-ay1)) """ then """ angle_coeff hok-oy6-ay1 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy6-ay1 bb 0.0000 2.0170 0.9290 """ """ angle_coeff hok-oy6-ay1 ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,oy1-sy1-oc24)) """ then """ angle_coeff oy1-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy1-oc24 bb 0.0000 1.7262 1.6800 """ """ angle_coeff oy1-sy1-oc24 ba 0.0000 0.0000 1.7262 1.6800 """ if """ $(is_typelabel(angle,oc24-sy1-oy1)) """ then """ angle_coeff oc24-sy1-oy1 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oy1 bb 0.0000 1.7262 1.6800 """ """ angle_coeff oc24-sy1-oy1 ba 0.0000 0.0000 1.7262 1.6800 """ if """ $(is_typelabel(angle,oy1-sy1-oy3)) """ then """ angle_coeff oy1-sy1-oy3 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy1-oy3 bb 0.0000 1.7262 1.7430 """ """ angle_coeff oy1-sy1-oy3 ba 0.0000 0.0000 1.7262 1.7430 """ if """ $(is_typelabel(angle,oy3-sy1-oy1)) """ then """ angle_coeff oy3-sy1-oy1 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy1-oy1 bb 0.0000 1.7262 1.7430 """ """ angle_coeff oy3-sy1-oy1 ba 0.0000 0.0000 1.7262 1.7430 """ if """ $(is_typelabel(angle,oy7-sy1-oc24)) """ then """ angle_coeff oy7-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy7-sy1-oc24 bb 0.0000 1.7315 1.6800 """ """ angle_coeff oy7-sy1-oc24 ba 0.0000 0.0000 1.7315 1.6800 """ if """ $(is_typelabel(angle,oc24-sy1-oy7)) """ then """ angle_coeff oc24-sy1-oy7 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oy7 bb 0.0000 1.7315 1.6800 """ """ angle_coeff oc24-sy1-oy7 ba 0.0000 0.0000 1.7315 1.6800 """ if """ $(is_typelabel(angle,oy3-sy1-oc24)) """ then """ angle_coeff oy3-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy1-oc24 bb 0.0000 1.7430 1.6800 """ """ angle_coeff oy3-sy1-oc24 ba 0.0000 0.0000 1.7430 1.6800 """ if """ $(is_typelabel(angle,oc24-sy1-oy3)) """ then """ angle_coeff oc24-sy1-oy3 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oy3 bb 0.0000 1.7430 1.6800 """ """ angle_coeff oc24-sy1-oy3 ba 0.0000 0.0000 1.7430 1.6800 """ if """ $(is_typelabel(angle,oy8-sy2-oc24)) """ then """ angle_coeff oy8-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy8-sy2-oc24 bb 0.0000 1.7304 1.6800 """ """ angle_coeff oy8-sy2-oc24 ba 0.0000 0.0000 1.7304 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oy8)) """ then """ angle_coeff oc24-sy2-oy8 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oy8 bb 0.0000 1.7304 1.6800 """ """ angle_coeff oc24-sy2-oy8 ba 0.0000 0.0000 1.7304 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oc24)) """ then """ angle_coeff oc24-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oc24 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc24-sy2-oc24 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oy2-sy2-oc24)) """ then """ angle_coeff oy2-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy2-oc24 bb 0.0000 1.7230 1.6800 """ """ angle_coeff oy2-sy2-oc24 ba 0.0000 0.0000 1.7230 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oy2)) """ then """ angle_coeff oc24-sy2-oy2 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oy2 bb 0.0000 1.7230 1.6800 """ """ angle_coeff oc24-sy2-oy2 ba 0.0000 0.0000 1.7230 1.6800 """ if """ $(is_typelabel(angle,sy2-oc24-hoy)) """ then """ angle_coeff sy2-oc24-hoy 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff sy2-oc24-hoy bb 0.0000 1.6800 0.9450 """ """ angle_coeff sy2-oc24-hoy ba 0.0000 0.0000 1.6800 0.9450 """ if """ $(is_typelabel(angle,hoy-oc24-sy2)) """ then """ angle_coeff hoy-oc24-sy2 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc24-sy2 bb 0.0000 1.6800 0.9450 """ """ angle_coeff hoy-oc24-sy2 ba 0.0000 0.0000 1.6800 0.9450 """ if """ $(is_typelabel(angle,sy1-oc24-hoy)) """ then """ angle_coeff sy1-oc24-hoy 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff sy1-oc24-hoy bb 0.0000 1.6800 0.9450 """ """ angle_coeff sy1-oc24-hoy ba 0.0000 0.0000 1.6800 0.9450 """ if """ $(is_typelabel(angle,hoy-oc24-sy1)) """ then """ angle_coeff hoy-oc24-sy1 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc24-sy1 bb 0.0000 1.6800 0.9450 """ """ angle_coeff hoy-oc24-sy1 ba 0.0000 0.0000 1.6800 0.9450 """ if """ $(is_typelabel(angle,oy2-sy1-oy4)) """ then """ angle_coeff oy2-sy1-oy4 112.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy1-oy4 bb 0.0000 1.7167 1.7315 """ """ angle_coeff oy2-sy1-oy4 ba 0.0000 0.0000 1.7167 1.7315 """ if """ $(is_typelabel(angle,oy4-sy1-oy2)) """ then """ angle_coeff oy4-sy1-oy2 112.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-sy1-oy2 bb 0.0000 1.7167 1.7315 """ """ angle_coeff oy4-sy1-oy2 ba 0.0000 0.0000 1.7167 1.7315 """ if """ $(is_typelabel(angle,oy3-sy1-oy4)) """ then """ angle_coeff oy3-sy1-oy4 110.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy1-oy4 bb 0.0000 1.7430 1.7315 """ """ angle_coeff oy3-sy1-oy4 ba 0.0000 0.0000 1.7430 1.7315 """ if """ $(is_typelabel(angle,oy4-sy1-oy3)) """ then """ angle_coeff oy4-sy1-oy3 110.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-sy1-oy3 bb 0.0000 1.7430 1.7315 """ """ angle_coeff oy4-sy1-oy3 ba 0.0000 0.0000 1.7430 1.7315 """ if """ $(is_typelabel(angle,oy4-sy1-oc24)) """ then """ angle_coeff oy4-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy4-sy1-oc24 bb 0.0000 1.7315 1.6800 """ """ angle_coeff oy4-sy1-oc24 ba 0.0000 0.0000 1.7315 1.6800 """ if """ $(is_typelabel(angle,oc24-sy1-oy4)) """ then """ angle_coeff oc24-sy1-oy4 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oy4 bb 0.0000 1.7315 1.6800 """ """ angle_coeff oc24-sy1-oy4 ba 0.0000 0.0000 1.7315 1.6800 """ if """ $(is_typelabel(angle,oy2-sy1-oc24)) """ then """ angle_coeff oy2-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy1-oc24 bb 0.0000 1.7167 1.6800 """ """ angle_coeff oy2-sy1-oc24 ba 0.0000 0.0000 1.7167 1.6800 """ if """ $(is_typelabel(angle,oc24-sy1-oy2)) """ then """ angle_coeff oc24-sy1-oy2 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oy2 bb 0.0000 1.7167 1.6800 """ """ angle_coeff oc24-sy1-oy2 ba 0.0000 0.0000 1.7167 1.6800 """ if """ $(is_typelabel(angle,oy1-sy2-oy5)) """ then """ angle_coeff oy1-sy2-oy5 110.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy2-oy5 bb 0.0000 1.7283 1.7304 """ """ angle_coeff oy1-sy2-oy5 ba 0.0000 0.0000 1.7283 1.7304 """ if """ $(is_typelabel(angle,oy5-sy2-oy1)) """ then """ angle_coeff oy5-sy2-oy1 110.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-sy2-oy1 bb 0.0000 1.7283 1.7304 """ """ angle_coeff oy5-sy2-oy1 ba 0.0000 0.0000 1.7283 1.7304 """ if """ $(is_typelabel(angle,oy3-sy2-oy5)) """ then """ angle_coeff oy3-sy2-oy5 110.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy2-oy5 bb 0.0000 1.7230 1.7304 """ """ angle_coeff oy3-sy2-oy5 ba 0.0000 0.0000 1.7230 1.7304 """ if """ $(is_typelabel(angle,oy5-sy2-oy3)) """ then """ angle_coeff oy5-sy2-oy3 110.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-sy2-oy3 bb 0.0000 1.7230 1.7304 """ """ angle_coeff oy5-sy2-oy3 ba 0.0000 0.0000 1.7230 1.7304 """ if """ $(is_typelabel(angle,oy2-sy2-oy5)) """ then """ angle_coeff oy2-sy2-oy5 112.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy2-oy5 bb 0.0000 1.7230 1.7304 """ """ angle_coeff oy2-sy2-oy5 ba 0.0000 0.0000 1.7230 1.7304 """ if """ $(is_typelabel(angle,oy5-sy2-oy2)) """ then """ angle_coeff oy5-sy2-oy2 112.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-sy2-oy2 bb 0.0000 1.7230 1.7304 """ """ angle_coeff oy5-sy2-oy2 ba 0.0000 0.0000 1.7230 1.7304 """ if """ $(is_typelabel(angle,ay1-oy4-sy1)) """ then """ angle_coeff ay1-oy4-sy1 127.5000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy4-sy1 bb 0.0000 2.0412 1.7315 """ """ angle_coeff ay1-oy4-sy1 ba 0.0000 0.0000 2.0412 1.7315 """ if """ $(is_typelabel(angle,sy1-oy4-ay1)) """ then """ angle_coeff sy1-oy4-ay1 127.5000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy4-ay1 bb 0.0000 2.0412 1.7315 """ """ angle_coeff sy1-oy4-ay1 ba 0.0000 0.0000 2.0412 1.7315 """ if """ $(is_typelabel(angle,ay2-oy5-sy2)) """ then """ angle_coeff ay2-oy5-sy2 127.2000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy5-sy2 bb 0.0000 2.0433 1.7304 """ """ angle_coeff ay2-oy5-sy2 ba 0.0000 0.0000 2.0433 1.7304 """ if """ $(is_typelabel(angle,sy2-oy5-ay2)) """ then """ angle_coeff sy2-oy5-ay2 127.2000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy5-ay2 bb 0.0000 2.0433 1.7304 """ """ angle_coeff sy2-oy5-ay2 ba 0.0000 0.0000 2.0433 1.7304 """ if """ $(is_typelabel(angle,ay1-oy5-sy2)) """ then """ angle_coeff ay1-oy5-sy2 123.8000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy5-sy2 bb 0.0000 2.0234 1.7304 """ """ angle_coeff ay1-oy5-sy2 ba 0.0000 0.0000 2.0234 1.7304 """ if """ $(is_typelabel(angle,sy2-oy5-ay1)) """ then """ angle_coeff sy2-oy5-ay1 123.8000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy5-ay1 bb 0.0000 2.0234 1.7304 """ """ angle_coeff sy2-oy5-ay1 ba 0.0000 0.0000 2.0234 1.7304 """ if """ $(is_typelabel(angle,ay1-oy6-hoy)) """ then """ angle_coeff ay1-oy6-hoy 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy6-hoy bb 0.0000 2.0170 0.9290 """ """ angle_coeff ay1-oy6-hoy ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,hoy-oy6-ay1)) """ then """ angle_coeff hoy-oy6-ay1 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hoy-oy6-ay1 bb 0.0000 2.0170 0.9290 """ """ angle_coeff hoy-oy6-ay1 ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,ay2-oy6-hoy)) """ then """ angle_coeff ay2-oy6-hoy 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy6-hoy bb 0.0000 2.0128 0.9290 """ """ angle_coeff ay2-oy6-hoy ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,hoy-oy6-ay2)) """ then """ angle_coeff hoy-oy6-ay2 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hoy-oy6-ay2 bb 0.0000 2.0128 0.9290 """ """ angle_coeff hoy-oy6-ay2 ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,oy1-sy1-oy4)) """ then """ angle_coeff oy1-sy1-oy4 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy1-oy4 bb 0.0000 1.7262 1.7315 """ """ angle_coeff oy1-sy1-oy4 ba 0.0000 0.0000 1.7262 1.7315 """ if """ $(is_typelabel(angle,oy4-sy1-oy1)) """ then """ angle_coeff oy4-sy1-oy1 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-sy1-oy1 bb 0.0000 1.7262 1.7315 """ """ angle_coeff oy4-sy1-oy1 ba 0.0000 0.0000 1.7262 1.7315 """ if """ $(is_typelabel(angle,oy5-sy2-oc24)) """ then """ angle_coeff oy5-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy5-sy2-oc24 bb 0.0000 1.7304 1.6800 """ """ angle_coeff oy5-sy2-oc24 ba 0.0000 0.0000 1.7304 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oy5)) """ then """ angle_coeff oc24-sy2-oy5 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oy5 bb 0.0000 1.7304 1.6800 """ """ angle_coeff oc24-sy2-oy5 ba 0.0000 0.0000 1.7304 1.6800 """ if """ $(is_typelabel(angle,oy1-sy2-oc24)) """ then """ angle_coeff oy1-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy2-oc24 bb 0.0000 1.7283 1.6800 """ """ angle_coeff oy1-sy2-oc24 ba 0.0000 0.0000 1.7283 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oy1)) """ then """ angle_coeff oc24-sy2-oy1 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oy1 bb 0.0000 1.7283 1.6800 """ """ angle_coeff oc24-sy2-oy1 ba 0.0000 0.0000 1.7283 1.6800 """ if """ $(is_typelabel(angle,oy3-sy2-oc24)) """ then """ angle_coeff oy3-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy2-oc24 bb 0.0000 1.7230 1.6800 """ """ angle_coeff oy3-sy2-oc24 ba 0.0000 0.0000 1.7230 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oy3)) """ then """ angle_coeff oc24-sy2-oy3 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oy3 bb 0.0000 1.7230 1.6800 """ """ angle_coeff oc24-sy2-oy3 ba 0.0000 0.0000 1.7230 1.6800 """ if """ $(is_typelabel(angle,ay2-oy4-sy1)) """ then """ angle_coeff ay2-oy4-sy1 123.7000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy4-sy1 bb 0.0000 2.0212 1.7315 """ """ angle_coeff ay2-oy4-sy1 ba 0.0000 0.0000 2.0212 1.7315 """ if """ $(is_typelabel(angle,sy1-oy4-ay2)) """ then """ angle_coeff sy1-oy4-ay2 123.7000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy4-ay2 bb 0.0000 2.0212 1.7315 """ """ angle_coeff sy1-oy4-ay2 ba 0.0000 0.0000 2.0212 1.7315 """ if """ $(is_typelabel(angle,oc24-sy1-oc24)) """ then """ angle_coeff oc24-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oc24 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc24-sy1-oc24 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oap1-pap-oap1)) """ then """ angle_coeff oap1-pap-oap1 109.4700 125.0000 0.0000 0.0000 """ """ angle_coeff oap1-pap-oap1 bb 0.0000 1.5700 1.5700 """ """ angle_coeff oap1-pap-oap1 ba 0.0000 0.0000 1.5700 1.5700 """ if """ $(is_typelabel(angle,pap-oap1-hop)) """ then """ angle_coeff pap-oap1-hop 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff pap-oap1-hop bb 0.0000 1.5700 0.9400 """ """ angle_coeff pap-oap1-hop ba 0.0000 0.0000 1.5700 0.9400 """ if """ $(is_typelabel(angle,hop-oap1-pap)) """ then """ angle_coeff hop-oap1-pap 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hop-oap1-pap bb 0.0000 1.5700 0.9400 """ """ angle_coeff hop-oap1-pap ba 0.0000 0.0000 1.5700 0.9400 """ if """ $(is_typelabel(angle,oc15-s_m-oc15)) """ then """ angle_coeff oc15-s_m-oc15 109.4700 135.0000 0.0000 0.0000 """ """ angle_coeff oc15-s_m-oc15 bb 0.0000 1.5000 1.5000 """ """ angle_coeff oc15-s_m-oc15 ba 0.0000 0.0000 1.5000 1.5000 """ if """ $(is_typelabel(angle,h*-o*-h*)) """ then """ angle_coeff h*-o*-h* 103.7000 49.8400 -11.6000 -8.0000 """ """ angle_coeff h*-o*-h* bb -9.5000 0.9700 0.9700 """ """ angle_coeff h*-o*-h* ba 22.3500 22.3500 0.9700 0.9700 """ if """ $(is_typelabel(angle,oc12-sc2-oc12)) """ then """ angle_coeff oc12-sc2-oc12 100.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oc12-sc2-oc12 bb 0.0000 1.6900 1.6900 """ """ angle_coeff oc12-sc2-oc12 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,oc12-sc2-oc13)) """ then """ angle_coeff oc12-sc2-oc13 111.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oc12-sc2-oc13 bb 0.0000 1.6900 1.6200 """ """ angle_coeff oc12-sc2-oc13 ba 0.0000 0.0000 1.6900 1.6200 """ if """ $(is_typelabel(angle,oc13-sc2-oc12)) """ then """ angle_coeff oc13-sc2-oc12 111.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oc13-sc2-oc12 bb 0.0000 1.6900 1.6200 """ """ angle_coeff oc13-sc2-oc12 ba 0.0000 0.0000 1.6900 1.6200 """ if """ $(is_typelabel(angle,oc13-sc2-oc13)) """ then """ angle_coeff oc13-sc2-oc13 112.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oc13-sc2-oc13 bb 0.0000 1.6200 1.6200 """ """ angle_coeff oc13-sc2-oc13 ba 0.0000 0.0000 1.6200 1.6200 """ if """ $(is_typelabel(angle,oc12-sc3-oc14)) """ then """ angle_coeff oc12-sc3-oc14 111.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc12-sc3-oc14 bb 0.0000 1.6900 1.6880 """ """ angle_coeff oc12-sc3-oc14 ba 0.0000 0.0000 1.6900 1.6880 """ if """ $(is_typelabel(angle,oc14-sc3-oc12)) """ then """ angle_coeff oc14-sc3-oc12 111.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc14-sc3-oc12 bb 0.0000 1.6900 1.6880 """ """ angle_coeff oc14-sc3-oc12 ba 0.0000 0.0000 1.6900 1.6880 """ if """ $(is_typelabel(angle,oc12-sc3-oc22)) """ then """ angle_coeff oc12-sc3-oc22 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc12-sc3-oc22 bb 0.0000 1.6900 1.6300 """ """ angle_coeff oc12-sc3-oc22 ba 0.0000 0.0000 1.6900 1.6300 """ if """ $(is_typelabel(angle,oc22-sc3-oc12)) """ then """ angle_coeff oc22-sc3-oc12 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc22-sc3-oc12 bb 0.0000 1.6900 1.6300 """ """ angle_coeff oc22-sc3-oc12 ba 0.0000 0.0000 1.6900 1.6300 """ if """ $(is_typelabel(angle,oc14-sc3-oc22)) """ then """ angle_coeff oc14-sc3-oc22 111.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc14-sc3-oc22 bb 0.0000 1.6880 1.6300 """ """ angle_coeff oc14-sc3-oc22 ba 0.0000 0.0000 1.6880 1.6300 """ if """ $(is_typelabel(angle,oc22-sc3-oc14)) """ then """ angle_coeff oc22-sc3-oc14 111.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc22-sc3-oc14 bb 0.0000 1.6880 1.6300 """ """ angle_coeff oc22-sc3-oc14 ba 0.0000 0.0000 1.6880 1.6300 """ if """ $(is_typelabel(angle,sc2-oc12-sc3)) """ then """ angle_coeff sc2-oc12-sc3 139.0000 170.0000 0.0000 0.0000 """ """ angle_coeff sc2-oc12-sc3 bb 0.0000 1.6900 1.6900 """ """ angle_coeff sc2-oc12-sc3 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,sc3-oc12-sc2)) """ then """ angle_coeff sc3-oc12-sc2 139.0000 170.0000 0.0000 0.0000 """ """ angle_coeff sc3-oc12-sc2 bb 0.0000 1.6900 1.6900 """ """ angle_coeff sc3-oc12-sc2 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,sc2-oc12-sc2)) """ then """ angle_coeff sc2-oc12-sc2 144.0000 170.0000 0.0000 0.0000 """ """ angle_coeff sc2-oc12-sc2 bb 0.0000 1.6900 1.6900 """ """ angle_coeff sc2-oc12-sc2 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,hoy-oc14-sc3)) """ then """ angle_coeff hoy-oc14-sc3 125.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc14-sc3 bb 0.0000 0.9450 1.6880 """ """ angle_coeff hoy-oc14-sc3 ba 0.0000 0.0000 0.9450 1.6880 """ if """ $(is_typelabel(angle,sc3-oc14-hoy)) """ then """ angle_coeff sc3-oc14-hoy 125.0000 50.0000 0.0000 0.0000 """ """ angle_coeff sc3-oc14-hoy bb 0.0000 0.9450 1.6880 """ """ angle_coeff sc3-oc14-hoy ba 0.0000 0.0000 0.9450 1.6880 """ if """ $(is_typelabel(angle,oc18-ac3-oc16)) """ then """ angle_coeff oc18-ac3-oc16 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc18-ac3-oc16 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc18-ac3-oc16 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc16-ac3-oc18)) """ then """ angle_coeff oc16-ac3-oc18 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc16-ac3-oc18 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc16-ac3-oc18 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc21-ac3-oc18)) """ then """ angle_coeff oc21-ac3-oc18 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc21-ac3-oc18 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc21-ac3-oc18 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc18-ac3-oc21)) """ then """ angle_coeff oc18-ac3-oc21 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc18-ac3-oc21 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc18-ac3-oc21 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc18-ac3-oc19)) """ then """ angle_coeff oc18-ac3-oc19 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc18-ac3-oc19 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc18-ac3-oc19 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc19-ac3-oc18)) """ then """ angle_coeff oc19-ac3-oc18 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc19-ac3-oc18 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc19-ac3-oc18 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc18-ac3-oc17)) """ then """ angle_coeff oc18-ac3-oc17 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc18-ac3-oc17 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc18-ac3-oc17 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc17-ac3-oc18)) """ then """ angle_coeff oc17-ac3-oc18 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc17-ac3-oc18 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc17-ac3-oc18 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc18-ac3-oc20)) """ then """ angle_coeff oc18-ac3-oc20 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc18-ac3-oc20 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc18-ac3-oc20 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc20-ac3-oc18)) """ then """ angle_coeff oc20-ac3-oc18 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc20-ac3-oc18 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc20-ac3-oc18 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc21-ac3-oc16)) """ then """ angle_coeff oc21-ac3-oc16 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc21-ac3-oc16 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc21-ac3-oc16 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc16-ac3-oc21)) """ then """ angle_coeff oc16-ac3-oc21 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc16-ac3-oc21 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc16-ac3-oc21 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc16-ac3-oc19)) """ then """ angle_coeff oc16-ac3-oc19 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc16-ac3-oc19 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc16-ac3-oc19 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc19-ac3-oc16)) """ then """ angle_coeff oc19-ac3-oc16 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc19-ac3-oc16 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc19-ac3-oc16 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc16-ac3-oc17)) """ then """ angle_coeff oc16-ac3-oc17 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc16-ac3-oc17 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc16-ac3-oc17 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc17-ac3-oc16)) """ then """ angle_coeff oc17-ac3-oc16 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc17-ac3-oc16 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc17-ac3-oc16 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc16-ac3-oc20)) """ then """ angle_coeff oc16-ac3-oc20 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc16-ac3-oc20 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc16-ac3-oc20 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc20-ac3-oc16)) """ then """ angle_coeff oc20-ac3-oc16 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc20-ac3-oc16 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc20-ac3-oc16 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc21-ac3-oc19)) """ then """ angle_coeff oc21-ac3-oc19 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc21-ac3-oc19 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc21-ac3-oc19 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc19-ac3-oc21)) """ then """ angle_coeff oc19-ac3-oc21 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc19-ac3-oc21 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc19-ac3-oc21 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc21-ac3-oc17)) """ then """ angle_coeff oc21-ac3-oc17 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc21-ac3-oc17 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc21-ac3-oc17 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc17-ac3-oc21)) """ then """ angle_coeff oc17-ac3-oc21 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc17-ac3-oc21 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc17-ac3-oc21 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc21-ac3-oc20)) """ then """ angle_coeff oc21-ac3-oc20 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc21-ac3-oc20 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc21-ac3-oc20 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc20-ac3-oc21)) """ then """ angle_coeff oc20-ac3-oc21 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc20-ac3-oc21 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc20-ac3-oc21 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc19-ac3-oc17)) """ then """ angle_coeff oc19-ac3-oc17 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc19-ac3-oc17 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc19-ac3-oc17 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc17-ac3-oc19)) """ then """ angle_coeff oc17-ac3-oc19 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc17-ac3-oc19 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc17-ac3-oc19 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc20-ac3-oc19)) """ then """ angle_coeff oc20-ac3-oc19 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc20-ac3-oc19 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc20-ac3-oc19 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc19-ac3-oc20)) """ then """ angle_coeff oc19-ac3-oc20 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc19-ac3-oc20 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc19-ac3-oc20 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc20-ac3-oc17)) """ then """ angle_coeff oc20-ac3-oc17 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc20-ac3-oc17 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc20-ac3-oc17 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc17-ac3-oc20)) """ then """ angle_coeff oc17-ac3-oc20 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc17-ac3-oc20 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc17-ac3-oc20 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,hoy-oc21-ac3)) """ then """ angle_coeff hoy-oc21-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc21-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc21-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc21-hoy)) """ then """ angle_coeff ac3-oc21-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc21-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc21-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,hoy-oc18-ac3)) """ then """ angle_coeff hoy-oc18-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc18-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc18-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc18-hoy)) """ then """ angle_coeff ac3-oc18-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc18-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc18-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,oc12-sc3-oc12)) """ then """ angle_coeff oc12-sc3-oc12 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc12-sc3-oc12 bb 0.0000 1.6900 1.6900 """ """ angle_coeff oc12-sc3-oc12 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,hoy-oc16-ac3)) """ then """ angle_coeff hoy-oc16-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc16-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc16-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc16-hoy)) """ then """ angle_coeff ac3-oc16-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc16-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc16-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,hoy-oc20-ac3)) """ then """ angle_coeff hoy-oc20-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc20-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc20-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc20-hoy)) """ then """ angle_coeff ac3-oc20-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc20-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc20-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,hoy-oc19-ac3)) """ then """ angle_coeff hoy-oc19-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc19-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc19-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc19-hoy)) """ then """ angle_coeff ac3-oc19-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc19-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc19-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,hoy-oc17-ac3)) """ then """ angle_coeff hoy-oc17-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc17-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc17-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc17-hoy)) """ then """ angle_coeff ac3-oc17-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc17-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc17-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,oc11-s'-oc11)) """ then """ angle_coeff oc11-s'-oc11 109.5000 135.0000 0.0000 0.0000 """ """ angle_coeff oc11-s'-oc11 bb 0.0000 1.5000 1.5000 """ """ angle_coeff oc11-s'-oc11 ba 0.0000 0.0000 1.5000 1.5000 """ if """ $(is_typelabel(angle,sc3-oc12-sc3)) """ then """ angle_coeff sc3-oc12-sc3 174.5000 170.0000 0.0000 0.0000 """ """ angle_coeff sc3-oc12-sc3 bb 0.0000 1.6900 1.6900 """ """ angle_coeff sc3-oc12-sc3 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,oc10-ac2-oc7)) """ then """ angle_coeff oc10-ac2-oc7 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc10)) """ then """ angle_coeff oc7-ac2-oc10 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc10-ac2-oc9)) """ then """ angle_coeff oc10-ac2-oc9 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc10)) """ then """ angle_coeff oc9-ac2-oc10 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc10-ac2-oc6)) """ then """ angle_coeff oc10-ac2-oc6 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc10)) """ then """ angle_coeff oc6-ac2-oc10 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc10-ac2-oc8)) """ then """ angle_coeff oc10-ac2-oc8 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc10)) """ then """ angle_coeff oc8-ac2-oc10 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc10-ac2-oc5)) """ then """ angle_coeff oc10-ac2-oc5 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc10)) """ then """ angle_coeff oc5-ac2-oc10 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc9)) """ then """ angle_coeff oc7-ac2-oc9 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc7)) """ then """ angle_coeff oc9-ac2-oc7 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc6)) """ then """ angle_coeff oc7-ac2-oc6 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc7)) """ then """ angle_coeff oc6-ac2-oc7 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc8)) """ then """ angle_coeff oc7-ac2-oc8 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc7)) """ then """ angle_coeff oc8-ac2-oc7 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc5)) """ then """ angle_coeff oc7-ac2-oc5 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc7)) """ then """ angle_coeff oc5-ac2-oc7 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc6)) """ then """ angle_coeff oc9-ac2-oc6 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc9)) """ then """ angle_coeff oc6-ac2-oc9 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc8)) """ then """ angle_coeff oc9-ac2-oc8 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc9)) """ then """ angle_coeff oc8-ac2-oc9 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc5)) """ then """ angle_coeff oc9-ac2-oc5 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc9)) """ then """ angle_coeff oc5-ac2-oc9 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc8)) """ then """ angle_coeff oc6-ac2-oc8 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc6)) """ then """ angle_coeff oc8-ac2-oc6 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc5)) """ then """ angle_coeff oc6-ac2-oc5 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc6)) """ then """ angle_coeff oc5-ac2-oc6 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc5)) """ then """ angle_coeff oc8-ac2-oc5 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc8)) """ then """ angle_coeff oc5-ac2-oc8 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,ac2-oc10-hoc)) """ then """ angle_coeff ac2-oc10-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc10-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc10-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc10-ac2)) """ then """ angle_coeff hoc-oc10-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc10-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc10-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,ac2-oc7-hoc)) """ then """ angle_coeff ac2-oc7-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc7-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc7-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc7-ac2)) """ then """ angle_coeff hoc-oc7-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc7-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc7-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,ac2-oc9-hoc)) """ then """ angle_coeff ac2-oc9-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc9-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc9-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc9-ac2)) """ then """ angle_coeff hoc-oc9-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc9-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc9-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,ac2-oc6-hoc)) """ then """ angle_coeff ac2-oc6-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc6-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc6-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc6-ac2)) """ then """ angle_coeff hoc-oc6-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc6-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc6-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoy-oc24-sc4)) """ then """ angle_coeff hoy-oc24-sc4 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc24-sc4 bb 0.0000 0.9450 1.6800 """ """ angle_coeff hoy-oc24-sc4 ba 0.0000 0.0000 0.9450 1.6800 """ if """ $(is_typelabel(angle,sc4-oc24-hoy)) """ then """ angle_coeff sc4-oc24-hoy 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff sc4-oc24-hoy bb 0.0000 0.9450 1.6800 """ """ angle_coeff sc4-oc24-hoy ba 0.0000 0.0000 0.9450 1.6800 """ if """ $(is_typelabel(angle,oc24-sc4-oc24)) """ then """ angle_coeff oc24-sc4-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sc4-oc24 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc24-sc4-oc24 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oc24-sc4-oc23)) """ then """ angle_coeff oc24-sc4-oc23 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sc4-oc23 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc24-sc4-oc23 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oc23-sc4-oc24)) """ then """ angle_coeff oc23-sc4-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc23-sc4-oc24 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc23-sc4-oc24 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,ac2-oc8-hoc)) """ then """ angle_coeff ac2-oc8-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc8-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc8-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc8-ac2)) """ then """ angle_coeff hoc-oc8-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc8-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc8-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,ac2-oc5-hoc)) """ then """ angle_coeff ac2-oc5-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc5-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc5-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc5-ac2)) """ then """ angle_coeff hoc-oc5-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc5-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc5-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,oc1-sc1-oc1)) """ then """ angle_coeff oc1-sc1-oc1 109.5000 160.0000 0.0000 0.0000 """ """ angle_coeff oc1-sc1-oc1 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc1-sc1-oc1 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,sc4-oc23-sc4)) """ then """ angle_coeff sc4-oc23-sc4 149.0000 100.0000 0.0000 0.0000 """ """ angle_coeff sc4-oc23-sc4 bb 0.0000 1.6800 1.6800 """ """ angle_coeff sc4-oc23-sc4 ba 0.0000 0.0000 1.6800 1.6800 """ angle_coeff sc4-oc23-sc4 149.0000 100.0000 0.0000 0.0000 angle_coeff sc4-oc23-sc4 bb 0.0000 1.6800 1.6800 angle_coeff sc4-oc23-sc4 ba 0.0000 0.0000 1.6800 1.6800 if """ $(is_typelabel(angle,oc23-sc4-oc23)) """ then """ angle_coeff oc23-sc4-oc23 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc23-sc4-oc23 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc23-sc4-oc23 ba 0.0000 0.0000 1.6800 1.6800 """ angle_coeff oc23-sc4-oc23 109.5000 100.0000 0.0000 0.0000 angle_coeff oc23-sc4-oc23 bb 0.0000 1.6800 1.6800 angle_coeff oc23-sc4-oc23 ba 0.0000 0.0000 1.6800 1.6800 if """ $(is_typelabel(angle,oe1-ce1-he1)) """ then """ angle_coeff oe1-ce1-he1 108.7280 58.5446 -10.8088 -12.4006 """ """ angle_coeff oe1-ce1-he1 bb 0.0000 1.4050 1.0850 """ """ angle_coeff oe1-ce1-he1 ba 0.0000 0.0000 1.4050 1.0850 """ if """ $(is_typelabel(angle,he1-ce1-oe1)) """ then """ angle_coeff he1-ce1-oe1 108.7280 58.5446 -10.8088 -12.4006 """ """ angle_coeff he1-ce1-oe1 bb 0.0000 1.4050 1.0850 """ """ angle_coeff he1-ce1-oe1 ba 0.0000 0.0000 1.4050 1.0850 """ if """ $(is_typelabel(angle,he1-ce1-he1)) """ then """ angle_coeff he1-ce1-he1 107.6600 39.6410 -12.9210 -2.4318 """ """ angle_coeff he1-ce1-he1 bb 0.0000 1.0850 1.0850 """ """ angle_coeff he1-ce1-he1 ba 0.0000 0.0000 1.0850 1.0850 """ if """ $(is_typelabel(angle,ce1-oe1-ce1)) """ then """ angle_coeff ce1-oe1-ce1 106.0000 35.7454 -10.0067 -6.2720 """ """ angle_coeff ce1-oe1-ce1 bb 0.0000 1.4050 1.4050 """ """ angle_coeff ce1-oe1-ce1 ba 0.0000 0.0000 1.4050 1.4050 """ if """ $(is_typelabel(angle,ce1-ce1-oe1)) """ then """ angle_coeff ce1-ce1-oe1 107.5000 54.5381 -8.3642 -13.0838 """ """ angle_coeff ce1-ce1-oe1 bb 0.0000 1.5150 1.4050 """ """ angle_coeff ce1-ce1-oe1 ba 0.0000 0.0000 1.5150 1.4050 """ if """ $(is_typelabel(angle,oe1-ce1-ce1)) """ then """ angle_coeff oe1-ce1-ce1 107.5000 54.5381 -8.3642 -13.0838 """ """ angle_coeff oe1-ce1-ce1 bb 0.0000 1.5150 1.4050 """ """ angle_coeff oe1-ce1-ce1 ba 0.0000 0.0000 1.5150 1.4050 """ if """ $(is_typelabel(angle,ce1-ce1-he1)) """ then """ angle_coeff ce1-ce1-he1 110.7700 41.4530 -10.6040 5.1290 """ """ angle_coeff ce1-ce1-he1 bb 0.0000 1.5150 1.0850 """ """ angle_coeff ce1-ce1-he1 ba 0.0000 0.0000 1.5150 1.0850 """ if """ $(is_typelabel(angle,he1-ce1-ce1)) """ then """ angle_coeff he1-ce1-ce1 110.7700 41.4530 -10.6040 5.1290 """ """ angle_coeff he1-ce1-ce1 bb 0.0000 1.5150 1.0850 """ """ angle_coeff he1-ce1-ce1 ba 0.0000 0.0000 1.5150 1.0850 """ if """ $(is_typelabel(angle,oc3-ac1-oc3)) """ then """ angle_coeff oc3-ac1-oc3 111.5000 110.0000 0.0000 0.0000 """ """ angle_coeff oc3-ac1-oc3 bb 0.0000 1.9800 1.9800 """ """ angle_coeff oc3-ac1-oc3 ba 0.0000 0.0000 1.9800 1.9800 """ if """ $(is_typelabel(angle,oc3-ac1-oc4)) """ then """ angle_coeff oc3-ac1-oc4 105.0000 110.0000 0.0000 0.0000 """ """ angle_coeff oc3-ac1-oc4 bb 0.0000 1.9800 1.8100 """ """ angle_coeff oc3-ac1-oc4 ba 0.0000 0.0000 1.9800 1.8100 """ if """ $(is_typelabel(angle,oc4-ac1-oc3)) """ then """ angle_coeff oc4-ac1-oc3 105.0000 110.0000 0.0000 0.0000 """ """ angle_coeff oc4-ac1-oc3 bb 0.0000 1.9800 1.8100 """ """ angle_coeff oc4-ac1-oc3 ba 0.0000 0.0000 1.9800 1.8100 """ if """ $(is_typelabel(angle,oc4-ac1-oc4)) """ then """ angle_coeff oc4-ac1-oc4 121.0000 110.0000 0.0000 0.0000 """ """ angle_coeff oc4-ac1-oc4 bb 0.0000 1.8100 1.8100 """ """ angle_coeff oc4-ac1-oc4 ba 0.0000 0.0000 1.8100 1.8100 """ if """ $(is_typelabel(angle,ac1-oc3-ac1)) """ then """ angle_coeff ac1-oc3-ac1 156.7000 110.0000 0.0000 0.0000 """ """ angle_coeff ac1-oc3-ac1 bb 0.0000 1.9800 1.9800 """ """ angle_coeff ac1-oc3-ac1 ba 0.0000 0.0000 1.9800 1.9800 """ if """ $(is_typelabel(angle,hoc-oc4-ac1)) """ then """ angle_coeff hoc-oc4-ac1 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc4-ac1 bb 0.0000 0.9290 1.8100 """ """ angle_coeff hoc-oc4-ac1 ba 0.0000 0.0000 0.9290 1.8100 """ if """ $(is_typelabel(angle,ac1-oc4-hoc)) """ then """ angle_coeff ac1-oc4-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac1-oc4-hoc bb 0.0000 0.9290 1.8100 """ """ angle_coeff ac1-oc4-hoc ba 0.0000 0.0000 0.9290 1.8100 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy7-sy1)) """ then """ dihedral_coeff oy8-ay1-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy7-sy1 aat 0.0000 92.9000 123.7000 """ """ dihedral_coeff oy8-ay1-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy8-ay1-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy8-ay1-oy7-sy1 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy8-ay1-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay1-oy8)) """ then """ dihedral_coeff sy1-oy7-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay1-oy8 aat 0.0000 92.9000 123.7000 """ """ dihedral_coeff sy1-oy7-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy7-ay1-oy8 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 123.7000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy7-sy1)) """ then """ dihedral_coeff oy4-ay1-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy7-sy1 aat 0.0000 78.4000 123.7000 """ """ dihedral_coeff oy4-ay1-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7315 """ """ dihedral_coeff oy4-ay1-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy4-ay1-oy7-sy1 bb13 0.0000 2.0412 1.7315 """ """ dihedral_coeff oy4-ay1-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay1-oy4)) """ then """ dihedral_coeff sy1-oy7-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay1-oy4 aat 0.0000 78.4000 123.7000 """ """ dihedral_coeff sy1-oy7-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy7-ay1-oy4 bb13 0.0000 2.0412 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.7000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy7-sy1)) """ then """ dihedral_coeff oy9-ay1-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy7-sy1 aat 0.0000 94.7000 123.7000 """ """ dihedral_coeff oy9-ay1-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy9-ay1-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy9-ay1-oy7-sy1 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy9-ay1-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay1-oy9)) """ then """ dihedral_coeff sy1-oy7-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay1-oy9 aat 0.0000 94.7000 123.7000 """ """ dihedral_coeff sy1-oy7-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy7-ay1-oy9 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 123.7000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy7-sy1)) """ then """ dihedral_coeff oy5-ay1-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy7-sy1 aat 0.0000 166.7000 123.7000 """ """ dihedral_coeff oy5-ay1-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy5-ay1-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy5-ay1-oy7-sy1 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy5-ay1-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay1-oy5)) """ then """ dihedral_coeff sy1-oy7-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay1-oy5 aat 0.0000 166.7000 123.7000 """ """ dihedral_coeff sy1-oy7-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy7-ay1-oy5 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.7000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy7-sy1)) """ then """ dihedral_coeff oy6-ay1-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy7-sy1 aat 0.0000 95.6000 123.7000 """ """ dihedral_coeff oy6-ay1-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy6-ay1-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy6-ay1-oy7-sy1 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy6-ay1-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay1-oy6)) """ then """ dihedral_coeff sy1-oy7-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay1-oy6 aat 0.0000 95.6000 123.7000 """ """ dihedral_coeff sy1-oy7-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy7-ay1-oy6 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 123.7000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy8-ay2)) """ then """ dihedral_coeff oy7-ay1-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy8-ay2 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy7-ay1-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0234 """ """ dihedral_coeff oy7-ay1-oy8-ay2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy7-ay1-oy8-ay2 bb13 0.0000 2.0212 2.0234 """ """ dihedral_coeff oy7-ay1-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy8-ay1-oy7)) """ then """ dihedral_coeff ay2-oy8-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-ay1-oy7 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay2-oy8-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay2-oy8-ay1-oy7 bb13 0.0000 2.0212 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy8-sy2)) """ then """ dihedral_coeff oy7-ay1-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy8-sy2 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff oy7-ay1-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy7-ay1-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy7-ay1-oy8-sy2 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy7-ay1-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay1-oy7)) """ then """ dihedral_coeff sy2-oy8-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay1-oy7 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff sy2-oy8-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy8-ay1-oy7 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy8-ay2)) """ then """ dihedral_coeff oy4-ay1-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy8-ay2 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff oy4-ay1-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0234 """ """ dihedral_coeff oy4-ay1-oy8-ay2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy4-ay1-oy8-ay2 bb13 0.0000 2.0412 2.0234 """ """ dihedral_coeff oy4-ay1-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy8-ay1-oy4)) """ then """ dihedral_coeff ay2-oy8-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-ay1-oy4 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff ay2-oy8-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay2-oy8-ay1-oy4 bb13 0.0000 2.0412 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy8-sy2)) """ then """ dihedral_coeff oy4-ay1-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy8-sy2 aat 0.0000 98.2000 127.2000 """ """ dihedral_coeff oy4-ay1-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy4-ay1-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy4-ay1-oy8-sy2 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy4-ay1-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay1-oy4)) """ then """ dihedral_coeff sy2-oy8-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay1-oy4 aat 0.0000 98.2000 127.2000 """ """ dihedral_coeff sy2-oy8-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy8-ay1-oy4 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy8-ay2)) """ then """ dihedral_coeff oy9-ay1-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy8-ay2 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy9-ay1-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0234 """ """ dihedral_coeff oy9-ay1-oy8-ay2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy9-ay1-oy8-ay2 bb13 0.0000 2.0128 2.0234 """ """ dihedral_coeff oy9-ay1-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy8-ay1-oy9)) """ then """ dihedral_coeff ay2-oy8-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-ay1-oy9 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay2-oy8-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay2-oy8-ay1-oy9 bb13 0.0000 2.0128 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy8-sy2)) """ then """ dihedral_coeff oy9-ay1-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy8-sy2 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff oy9-ay1-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy9-ay1-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy9-ay1-oy8-sy2 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy9-ay1-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay1-oy9)) """ then """ dihedral_coeff sy2-oy8-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay1-oy9 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff sy2-oy8-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy8-ay1-oy9 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy8-ay2)) """ then """ dihedral_coeff oy5-ay1-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy8-ay2 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy5-ay1-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0234 """ """ dihedral_coeff oy5-ay1-oy8-ay2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy5-ay1-oy8-ay2 bb13 0.0000 2.0234 2.0234 """ """ dihedral_coeff oy5-ay1-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy8-ay1-oy5)) """ then """ dihedral_coeff ay2-oy8-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-ay1-oy5 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay2-oy8-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay2-oy8-ay1-oy5 bb13 0.0000 2.0234 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy8-sy2)) """ then """ dihedral_coeff oy5-ay1-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy8-sy2 aat 0.0000 78.4000 127.2000 """ """ dihedral_coeff oy5-ay1-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7304 """ """ dihedral_coeff oy5-ay1-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy5-ay1-oy8-sy2 bb13 0.0000 2.0234 1.7304 """ """ dihedral_coeff oy5-ay1-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay1-oy5)) """ then """ dihedral_coeff sy2-oy8-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay1-oy5 aat 0.0000 78.4000 127.2000 """ """ dihedral_coeff sy2-oy8-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy8-ay1-oy5 bb13 0.0000 2.0234 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.2000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy8-ay2)) """ then """ dihedral_coeff oy6-ay1-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy8-ay2 aat 0.0000 167.3000 101.6000 """ """ dihedral_coeff oy6-ay1-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0234 """ """ dihedral_coeff oy6-ay1-oy8-ay2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy6-ay1-oy8-ay2 bb13 0.0000 2.0170 2.0234 """ """ dihedral_coeff oy6-ay1-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy8-ay1-oy6)) """ then """ dihedral_coeff ay2-oy8-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-ay1-oy6 aat 0.0000 167.3000 101.6000 """ """ dihedral_coeff ay2-oy8-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay2-oy8-ay1-oy6 bb13 0.0000 2.0170 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy8-sy2)) """ then """ dihedral_coeff oy6-ay1-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy8-sy2 aat 0.0000 167.3000 127.2000 """ """ dihedral_coeff oy6-ay1-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy6-ay1-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy6-ay1-oy8-sy2 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy6-ay1-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay1-oy6)) """ then """ dihedral_coeff sy2-oy8-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay1-oy6 aat 0.0000 167.3000 127.2000 """ """ dihedral_coeff sy2-oy8-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy8-ay1-oy6 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 127.2000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy4-hok)) """ then """ dihedral_coeff oy7-ay1-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy4-hok aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff oy7-ay1-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy4-hok mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy7-ay1-oy4-hok bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay1-oy7)) """ then """ dihedral_coeff hok-oy4-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay1-oy7 aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff hok-oy4-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff hok-oy4-ay1-oy7 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy4-hok)) """ then """ dihedral_coeff oy8-ay1-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy4-hok aat 0.0000 98.2000 126.0000 """ """ dihedral_coeff oy8-ay1-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy4-hok mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy8-ay1-oy4-hok bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay1-oy8)) """ then """ dihedral_coeff hok-oy4-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay1-oy8 aat 0.0000 98.2000 126.0000 """ """ dihedral_coeff hok-oy4-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff hok-oy4-ay1-oy8 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy4-hok)) """ then """ dihedral_coeff oy9-ay1-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy4-hok aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff oy9-ay1-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy4-hok mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy9-ay1-oy4-hok bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay1-oy9)) """ then """ dihedral_coeff hok-oy4-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay1-oy9 aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff hok-oy4-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff hok-oy4-ay1-oy9 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy4-hok)) """ then """ dihedral_coeff oy5-ay1-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy4-hok aat 0.0000 92.8000 126.0000 """ """ dihedral_coeff oy5-ay1-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy4-hok mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy5-ay1-oy4-hok bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay1-oy5)) """ then """ dihedral_coeff hok-oy4-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay1-oy5 aat 0.0000 92.8000 126.0000 """ """ dihedral_coeff hok-oy4-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff hok-oy4-ay1-oy5 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy4-hok)) """ then """ dihedral_coeff oy6-ay1-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy4-hok aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff oy6-ay1-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy4-hok mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy6-ay1-oy4-hok bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay1-oy6)) """ then """ dihedral_coeff hok-oy4-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay1-oy6 aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff hok-oy4-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff hok-oy4-ay1-oy6 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy9-ay2)) """ then """ dihedral_coeff oy7-ay1-oy9-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy9-ay2 aat 0.0000 94.7000 103.0000 """ """ dihedral_coeff oy7-ay1-oy9-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0170 """ """ dihedral_coeff oy7-ay1-oy9-ay2 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy7-ay1-oy9-ay2 bb13 0.0000 2.0212 2.0170 """ """ dihedral_coeff oy7-ay1-oy9-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy9-ay1-oy7)) """ then """ dihedral_coeff ay2-oy9-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy7 aat 0.0000 94.7000 103.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay2-oy9-ay1-oy7 bb13 0.0000 2.0212 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 103.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy9-hoy)) """ then """ dihedral_coeff oy7-ay1-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy9-hoy aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff oy7-ay1-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy7-ay1-oy9-hoy bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay1-oy7)) """ then """ dihedral_coeff hoy-oy9-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy7 aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy9-ay1-oy7 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy9-ay2)) """ then """ dihedral_coeff oy8-ay1-oy9-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy9-ay2 aat 0.0000 92.9000 103.0000 """ """ dihedral_coeff oy8-ay1-oy9-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0170 """ """ dihedral_coeff oy8-ay1-oy9-ay2 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy8-ay1-oy9-ay2 bb13 0.0000 2.0433 2.0170 """ """ dihedral_coeff oy8-ay1-oy9-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy9-ay1-oy8)) """ then """ dihedral_coeff ay2-oy9-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy8 aat 0.0000 92.9000 103.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay2-oy9-ay1-oy8 bb13 0.0000 2.0433 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 103.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy9-hoy)) """ then """ dihedral_coeff oy8-ay1-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy9-hoy aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy8-ay1-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy8-ay1-oy9-hoy bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay1-oy8)) """ then """ dihedral_coeff hoy-oy9-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy8 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy9-ay1-oy8 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy9-ay2)) """ then """ dihedral_coeff oy4-ay1-oy9-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy9-ay2 aat 0.0000 167.1000 103.0000 """ """ dihedral_coeff oy4-ay1-oy9-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0170 """ """ dihedral_coeff oy4-ay1-oy9-ay2 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy4-ay1-oy9-ay2 bb13 0.0000 2.0412 2.0170 """ """ dihedral_coeff oy4-ay1-oy9-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy9-ay1-oy4)) """ then """ dihedral_coeff ay2-oy9-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy4 aat 0.0000 167.1000 103.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay2-oy9-ay1-oy4 bb13 0.0000 2.0412 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 103.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy9-hoy)) """ then """ dihedral_coeff oy4-ay1-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy9-hoy aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff oy4-ay1-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy4-ay1-oy9-hoy bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay1-oy4)) """ then """ dihedral_coeff hoy-oy9-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy4 aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy9-ay1-oy4 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy9-ay2)) """ then """ dihedral_coeff oy5-ay1-oy9-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy9-ay2 aat 0.0000 95.8000 103.0000 """ """ dihedral_coeff oy5-ay1-oy9-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0170 """ """ dihedral_coeff oy5-ay1-oy9-ay2 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy5-ay1-oy9-ay2 bb13 0.0000 2.0234 2.0170 """ """ dihedral_coeff oy5-ay1-oy9-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy9-ay1-oy5)) """ then """ dihedral_coeff ay2-oy9-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy5 aat 0.0000 95.8000 103.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay2-oy9-ay1-oy5 bb13 0.0000 2.0234 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 103.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy9-hoy)) """ then """ dihedral_coeff oy5-ay1-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy9-hoy aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff oy5-ay1-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy5-ay1-oy9-hoy bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay1-oy5)) """ then """ dihedral_coeff hoy-oy9-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy5 aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy9-ay1-oy5 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy9-ay2)) """ then """ dihedral_coeff oy6-ay1-oy9-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy9-ay2 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff oy6-ay1-oy9-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0170 """ """ dihedral_coeff oy6-ay1-oy9-ay2 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy6-ay1-oy9-ay2 bb13 0.0000 2.0170 2.0170 """ """ dihedral_coeff oy6-ay1-oy9-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy9-ay1-oy6)) """ then """ dihedral_coeff ay2-oy9-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy6 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay2-oy9-ay1-oy6 bb13 0.0000 2.0170 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy9-hoy)) """ then """ dihedral_coeff oy6-ay1-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy9-hoy aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy6-ay1-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy6-ay1-oy9-hoy bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay1-oy6)) """ then """ dihedral_coeff hoy-oy9-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy6 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy9-ay1-oy6 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy5-ay2)) """ then """ dihedral_coeff oy7-ay1-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy5-ay2 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff oy7-ay1-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0433 """ """ dihedral_coeff oy7-ay1-oy5-ay2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy7-ay1-oy5-ay2 bb13 0.0000 2.0212 2.0433 """ """ dihedral_coeff oy7-ay1-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy5-ay1-oy7)) """ then """ dihedral_coeff ay2-oy5-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-ay1-oy7 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff ay2-oy5-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay2-oy5-ay1-oy7 bb13 0.0000 2.0212 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy5-hok)) """ then """ dihedral_coeff oy7-ay1-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy5-hok aat 0.0000 166.7000 126.0000 """ """ dihedral_coeff oy7-ay1-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy5-hok mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy7-ay1-oy5-hok bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay1-oy7)) """ then """ dihedral_coeff hok-oy5-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay1-oy7 aat 0.0000 166.7000 126.0000 """ """ dihedral_coeff hok-oy5-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff hok-oy5-ay1-oy7 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy5-ay2)) """ then """ dihedral_coeff oy8-ay1-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy5-ay2 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy8-ay1-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0433 """ """ dihedral_coeff oy8-ay1-oy5-ay2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy8-ay1-oy5-ay2 bb13 0.0000 2.0433 2.0433 """ """ dihedral_coeff oy8-ay1-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy5-ay1-oy8)) """ then """ dihedral_coeff ay2-oy5-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-ay1-oy8 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay2-oy5-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay2-oy5-ay1-oy8 bb13 0.0000 2.0433 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy5-hok)) """ then """ dihedral_coeff oy8-ay1-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy5-hok aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff oy8-ay1-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy5-hok mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy8-ay1-oy5-hok bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay1-oy8)) """ then """ dihedral_coeff hok-oy5-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay1-oy8 aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff hok-oy5-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff hok-oy5-ay1-oy8 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy5-ay2)) """ then """ dihedral_coeff oy4-ay1-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy5-ay2 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff oy4-ay1-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0433 """ """ dihedral_coeff oy4-ay1-oy5-ay2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy4-ay1-oy5-ay2 bb13 0.0000 2.0412 2.0433 """ """ dihedral_coeff oy4-ay1-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy5-ay1-oy4)) """ then """ dihedral_coeff ay2-oy5-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-ay1-oy4 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff ay2-oy5-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay2-oy5-ay1-oy4 bb13 0.0000 2.0412 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy5-hok)) """ then """ dihedral_coeff oy4-ay1-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy5-hok aat 0.0000 92.8000 126.0000 """ """ dihedral_coeff oy4-ay1-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy5-hok mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy4-ay1-oy5-hok bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay1-oy4)) """ then """ dihedral_coeff hok-oy5-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay1-oy4 aat 0.0000 92.8000 126.0000 """ """ dihedral_coeff hok-oy5-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff hok-oy5-ay1-oy4 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy5-ay2)) """ then """ dihedral_coeff oy9-ay1-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy5-ay2 aat 0.0000 95.8000 101.6000 """ """ dihedral_coeff oy9-ay1-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0433 """ """ dihedral_coeff oy9-ay1-oy5-ay2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy9-ay1-oy5-ay2 bb13 0.0000 2.0128 2.0433 """ """ dihedral_coeff oy9-ay1-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy5-ay1-oy9)) """ then """ dihedral_coeff ay2-oy5-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-ay1-oy9 aat 0.0000 95.8000 101.6000 """ """ dihedral_coeff ay2-oy5-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay2-oy5-ay1-oy9 bb13 0.0000 2.0128 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy5-hok)) """ then """ dihedral_coeff oy9-ay1-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy5-hok aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff oy9-ay1-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy5-hok mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy9-ay1-oy5-hok bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay1-oy9)) """ then """ dihedral_coeff hok-oy5-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay1-oy9 aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff hok-oy5-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff hok-oy5-ay1-oy9 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy5-ay2)) """ then """ dihedral_coeff oy6-ay1-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy5-ay2 aat 0.0000 94.8000 101.6000 """ """ dihedral_coeff oy6-ay1-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0433 """ """ dihedral_coeff oy6-ay1-oy5-ay2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy6-ay1-oy5-ay2 bb13 0.0000 2.0170 2.0433 """ """ dihedral_coeff oy6-ay1-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy5-ay1-oy6)) """ then """ dihedral_coeff ay2-oy5-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-ay1-oy6 aat 0.0000 94.8000 101.6000 """ """ dihedral_coeff ay2-oy5-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay2-oy5-ay1-oy6 bb13 0.0000 2.0170 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy5-hok)) """ then """ dihedral_coeff oy6-ay1-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy5-hok aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff oy6-ay1-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy5-hok mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy6-ay1-oy5-hok bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay1-oy6)) """ then """ dihedral_coeff hok-oy5-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay1-oy6 aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff hok-oy5-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff hok-oy5-ay1-oy6 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy6-ay2)) """ then """ dihedral_coeff oy7-ay1-oy6-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy6-ay2 aat 0.0000 95.6000 103.0000 """ """ dihedral_coeff oy7-ay1-oy6-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0128 """ """ dihedral_coeff oy7-ay1-oy6-ay2 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy7-ay1-oy6-ay2 bb13 0.0000 2.0212 2.0128 """ """ dihedral_coeff oy7-ay1-oy6-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy6-ay1-oy7)) """ then """ dihedral_coeff ay2-oy6-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy7 aat 0.0000 95.6000 103.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay2-oy6-ay1-oy7 bb13 0.0000 2.0212 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 103.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy6-hok)) """ then """ dihedral_coeff oy7-ay1-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy6-hok aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff oy7-ay1-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy6-hok mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy7-ay1-oy6-hok bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay1-oy7)) """ then """ dihedral_coeff hok-oy6-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay1-oy7 aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff hok-oy6-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hok-oy6-ay1-oy7 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy6-ay2)) """ then """ dihedral_coeff oy8-ay1-oy6-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy6-ay2 aat 0.0000 167.3000 103.0000 """ """ dihedral_coeff oy8-ay1-oy6-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0128 """ """ dihedral_coeff oy8-ay1-oy6-ay2 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy8-ay1-oy6-ay2 bb13 0.0000 2.0433 2.0128 """ """ dihedral_coeff oy8-ay1-oy6-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy6-ay1-oy8)) """ then """ dihedral_coeff ay2-oy6-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy8 aat 0.0000 167.3000 103.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay2-oy6-ay1-oy8 bb13 0.0000 2.0433 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 103.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy6-hok)) """ then """ dihedral_coeff oy8-ay1-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy6-hok aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff oy8-ay1-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy6-hok mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy8-ay1-oy6-hok bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay1-oy8)) """ then """ dihedral_coeff hok-oy6-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay1-oy8 aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff hok-oy6-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hok-oy6-ay1-oy8 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy6-ay2)) """ then """ dihedral_coeff oy4-ay1-oy6-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy6-ay2 aat 0.0000 92.7000 103.0000 """ """ dihedral_coeff oy4-ay1-oy6-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0128 """ """ dihedral_coeff oy4-ay1-oy6-ay2 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy4-ay1-oy6-ay2 bb13 0.0000 2.0412 2.0128 """ """ dihedral_coeff oy4-ay1-oy6-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy6-ay1-oy4)) """ then """ dihedral_coeff ay2-oy6-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy4 aat 0.0000 92.7000 103.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay2-oy6-ay1-oy4 bb13 0.0000 2.0412 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 103.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy6-hok)) """ then """ dihedral_coeff oy4-ay1-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy6-hok aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff oy4-ay1-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy6-hok mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy4-ay1-oy6-hok bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay1-oy4)) """ then """ dihedral_coeff hok-oy6-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay1-oy4 aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff hok-oy6-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hok-oy6-ay1-oy4 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy6-ay2)) """ then """ dihedral_coeff oy9-ay1-oy6-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy6-ay2 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff oy9-ay1-oy6-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0128 """ """ dihedral_coeff oy9-ay1-oy6-ay2 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy9-ay1-oy6-ay2 bb13 0.0000 2.0128 2.0128 """ """ dihedral_coeff oy9-ay1-oy6-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy6-ay1-oy9)) """ then """ dihedral_coeff ay2-oy6-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy9 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay2-oy6-ay1-oy9 bb13 0.0000 2.0128 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy6-hok)) """ then """ dihedral_coeff oy9-ay1-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy6-hok aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy9-ay1-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy6-hok mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy9-ay1-oy6-hok bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay1-oy9)) """ then """ dihedral_coeff hok-oy6-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay1-oy9 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hok-oy6-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hok-oy6-ay1-oy9 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy6-ay2)) """ then """ dihedral_coeff oy5-ay1-oy6-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy6-ay2 aat 0.0000 94.8000 103.0000 """ """ dihedral_coeff oy5-ay1-oy6-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0128 """ """ dihedral_coeff oy5-ay1-oy6-ay2 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy5-ay1-oy6-ay2 bb13 0.0000 2.0234 2.0128 """ """ dihedral_coeff oy5-ay1-oy6-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy6-ay1-oy5)) """ then """ dihedral_coeff ay2-oy6-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy5 aat 0.0000 94.8000 103.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay2-oy6-ay1-oy5 bb13 0.0000 2.0234 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 103.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy6-hok)) """ then """ dihedral_coeff oy5-ay1-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy6-hok aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff oy5-ay1-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy6-hok mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy5-ay1-oy6-hok bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay1-oy5)) """ then """ dihedral_coeff hok-oy6-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay1-oy5 aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff hok-oy6-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hok-oy6-ay1-oy5 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy8-ay1)) """ then """ dihedral_coeff oy7-ay2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy8-ay1 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff oy7-ay2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0433 """ """ dihedral_coeff oy7-ay2-oy8-ay1 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy7-ay2-oy8-ay1 bb13 0.0000 2.0412 2.0433 """ """ dihedral_coeff oy7-ay2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy8-ay2-oy7)) """ then """ dihedral_coeff ay1-oy8-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-ay2-oy7 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff ay1-oy8-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay1-oy8-ay2-oy7 bb13 0.0000 2.0412 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy8-sy2)) """ then """ dihedral_coeff oy7-ay2-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy8-sy2 aat 0.0000 92.8000 123.8000 """ """ dihedral_coeff oy7-ay2-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy7-ay2-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy7-ay2-oy8-sy2 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy7-ay2-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay2-oy7)) """ then """ dihedral_coeff sy2-oy8-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay2-oy7 aat 0.0000 92.8000 123.8000 """ """ dihedral_coeff sy2-oy8-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy8-ay2-oy7 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy8-ay1)) """ then """ dihedral_coeff oy9-ay2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy8-ay1 aat 0.0000 94.8000 101.6000 """ """ dihedral_coeff oy9-ay2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0433 """ """ dihedral_coeff oy9-ay2-oy8-ay1 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy9-ay2-oy8-ay1 bb13 0.0000 2.0170 2.0433 """ """ dihedral_coeff oy9-ay2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy8-ay2-oy9)) """ then """ dihedral_coeff ay1-oy8-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-ay2-oy9 aat 0.0000 94.8000 101.6000 """ """ dihedral_coeff ay1-oy8-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay1-oy8-ay2-oy9 bb13 0.0000 2.0170 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy8-sy2)) """ then """ dihedral_coeff oy9-ay2-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy8-sy2 aat 0.0000 94.8000 123.8000 """ """ dihedral_coeff oy9-ay2-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy9-ay2-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy9-ay2-oy8-sy2 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy9-ay2-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay2-oy9)) """ then """ dihedral_coeff sy2-oy8-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay2-oy9 aat 0.0000 94.8000 123.8000 """ """ dihedral_coeff sy2-oy8-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy8-ay2-oy9 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy8-ay1)) """ then """ dihedral_coeff oy6-ay2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy8-ay1 aat 0.0000 95.8000 101.6000 """ """ dihedral_coeff oy6-ay2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0433 """ """ dihedral_coeff oy6-ay2-oy8-ay1 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy6-ay2-oy8-ay1 bb13 0.0000 2.0128 2.0433 """ """ dihedral_coeff oy6-ay2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy8-ay2-oy6)) """ then """ dihedral_coeff ay1-oy8-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-ay2-oy6 aat 0.0000 95.8000 101.6000 """ """ dihedral_coeff ay1-oy8-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay1-oy8-ay2-oy6 bb13 0.0000 2.0128 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy8-sy2)) """ then """ dihedral_coeff oy6-ay2-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy8-sy2 aat 0.0000 95.8000 123.8000 """ """ dihedral_coeff oy6-ay2-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy6-ay2-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy6-ay2-oy8-sy2 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy6-ay2-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay2-oy6)) """ then """ dihedral_coeff sy2-oy8-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay2-oy6 aat 0.0000 95.8000 123.8000 """ """ dihedral_coeff sy2-oy8-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy8-ay2-oy6 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy8-ay1)) """ then """ dihedral_coeff oy5-ay2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy8-ay1 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy5-ay2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0433 """ """ dihedral_coeff oy5-ay2-oy8-ay1 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy5-ay2-oy8-ay1 bb13 0.0000 2.0433 2.0433 """ """ dihedral_coeff oy5-ay2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy8-ay2-oy5)) """ then """ dihedral_coeff ay1-oy8-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-ay2-oy5 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay1-oy8-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay1-oy8-ay2-oy5 bb13 0.0000 2.0433 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy8-sy2)) """ then """ dihedral_coeff oy5-ay2-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy8-sy2 aat 0.0000 78.4000 123.8000 """ """ dihedral_coeff oy5-ay2-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7304 """ """ dihedral_coeff oy5-ay2-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy5-ay2-oy8-sy2 bb13 0.0000 2.0433 1.7304 """ """ dihedral_coeff oy5-ay2-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay2-oy5)) """ then """ dihedral_coeff sy2-oy8-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay2-oy5 aat 0.0000 78.4000 123.8000 """ """ dihedral_coeff sy2-oy8-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy8-ay2-oy5 bb13 0.0000 2.0433 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.8000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy8-ay1)) """ then """ dihedral_coeff oy4-ay2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy8-ay1 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff oy4-ay2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0433 """ """ dihedral_coeff oy4-ay2-oy8-ay1 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy4-ay2-oy8-ay1 bb13 0.0000 2.0212 2.0433 """ """ dihedral_coeff oy4-ay2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy8-ay2-oy4)) """ then """ dihedral_coeff ay1-oy8-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-ay2-oy4 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff ay1-oy8-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay1-oy8-ay2-oy4 bb13 0.0000 2.0212 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy8-sy2)) """ then """ dihedral_coeff oy4-ay2-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy8-sy2 aat 0.0000 166.7000 123.8000 """ """ dihedral_coeff oy4-ay2-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy4-ay2-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy4-ay2-oy8-sy2 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy4-ay2-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay2-oy4)) """ then """ dihedral_coeff sy2-oy8-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay2-oy4 aat 0.0000 166.7000 123.8000 """ """ dihedral_coeff sy2-oy8-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy8-ay2-oy4 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.8000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy7-ay1)) """ then """ dihedral_coeff oy8-ay2-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy7-ay1 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff oy8-ay2-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0212 """ """ dihedral_coeff oy8-ay2-oy7-ay1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy8-ay2-oy7-ay1 bb13 0.0000 2.0234 2.0212 """ """ dihedral_coeff oy8-ay2-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy7-ay2-oy8)) """ then """ dihedral_coeff ay1-oy7-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-ay2-oy8 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff ay1-oy7-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay1-oy7-ay2-oy8 bb13 0.0000 2.0234 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy7-sy1)) """ then """ dihedral_coeff oy8-ay2-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy7-sy1 aat 0.0000 92.8000 127.5000 """ """ dihedral_coeff oy8-ay2-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy8-ay2-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy8-ay2-oy7-sy1 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy8-ay2-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay2-oy8)) """ then """ dihedral_coeff sy1-oy7-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay2-oy8 aat 0.0000 92.8000 127.5000 """ """ dihedral_coeff sy1-oy7-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy7-ay2-oy8 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 127.5000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy7-ay1)) """ then """ dihedral_coeff oy9-ay2-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy7-ay1 aat 0.0000 92.7000 101.6000 """ """ dihedral_coeff oy9-ay2-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0212 """ """ dihedral_coeff oy9-ay2-oy7-ay1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy9-ay2-oy7-ay1 bb13 0.0000 2.0170 2.0212 """ """ dihedral_coeff oy9-ay2-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy7-ay2-oy9)) """ then """ dihedral_coeff ay1-oy7-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-ay2-oy9 aat 0.0000 92.7000 101.6000 """ """ dihedral_coeff ay1-oy7-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay1-oy7-ay2-oy9 bb13 0.0000 2.0170 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy7-sy1)) """ then """ dihedral_coeff oy9-ay2-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy7-sy1 aat 0.0000 92.7000 127.5000 """ """ dihedral_coeff oy9-ay2-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy9-ay2-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy9-ay2-oy7-sy1 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy9-ay2-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay2-oy9)) """ then """ dihedral_coeff sy1-oy7-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay2-oy9 aat 0.0000 92.7000 127.5000 """ """ dihedral_coeff sy1-oy7-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy7-ay2-oy9 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 127.5000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy7-ay1)) """ then """ dihedral_coeff oy6-ay2-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy7-ay1 aat 0.0000 167.1000 101.6000 """ """ dihedral_coeff oy6-ay2-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0212 """ """ dihedral_coeff oy6-ay2-oy7-ay1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy6-ay2-oy7-ay1 bb13 0.0000 2.0128 2.0212 """ """ dihedral_coeff oy6-ay2-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy7-ay2-oy6)) """ then """ dihedral_coeff ay1-oy7-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-ay2-oy6 aat 0.0000 167.1000 101.6000 """ """ dihedral_coeff ay1-oy7-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay1-oy7-ay2-oy6 bb13 0.0000 2.0128 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy7-sy1)) """ then """ dihedral_coeff oy6-ay2-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy7-sy1 aat 0.0000 167.1000 127.5000 """ """ dihedral_coeff oy6-ay2-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy6-ay2-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy6-ay2-oy7-sy1 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy6-ay2-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay2-oy6)) """ then """ dihedral_coeff sy1-oy7-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay2-oy6 aat 0.0000 167.1000 127.5000 """ """ dihedral_coeff sy1-oy7-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy7-ay2-oy6 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 127.5000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy7-ay1)) """ then """ dihedral_coeff oy5-ay2-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy7-ay1 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff oy5-ay2-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0212 """ """ dihedral_coeff oy5-ay2-oy7-ay1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy5-ay2-oy7-ay1 bb13 0.0000 2.0433 2.0212 """ """ dihedral_coeff oy5-ay2-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy7-ay2-oy5)) """ then """ dihedral_coeff ay1-oy7-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-ay2-oy5 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff ay1-oy7-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay1-oy7-ay2-oy5 bb13 0.0000 2.0433 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy7-sy1)) """ then """ dihedral_coeff oy5-ay2-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy7-sy1 aat 0.0000 98.2000 127.5000 """ """ dihedral_coeff oy5-ay2-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy5-ay2-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy5-ay2-oy7-sy1 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy5-ay2-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay2-oy5)) """ then """ dihedral_coeff sy1-oy7-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay2-oy5 aat 0.0000 98.2000 127.5000 """ """ dihedral_coeff sy1-oy7-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy7-ay2-oy5 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.5000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy7-ay1)) """ then """ dihedral_coeff oy4-ay2-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy7-ay1 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy4-ay2-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0212 """ """ dihedral_coeff oy4-ay2-oy7-ay1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy4-ay2-oy7-ay1 bb13 0.0000 2.0212 2.0212 """ """ dihedral_coeff oy4-ay2-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy7-ay2-oy4)) """ then """ dihedral_coeff ay1-oy7-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-ay2-oy4 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay1-oy7-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay1-oy7-ay2-oy4 bb13 0.0000 2.0212 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy7-sy1)) """ then """ dihedral_coeff oy4-ay2-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy7-sy1 aat 0.0000 78.4000 127.5000 """ """ dihedral_coeff oy4-ay2-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7315 """ """ dihedral_coeff oy4-ay2-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy4-ay2-oy7-sy1 bb13 0.0000 2.0212 1.7315 """ """ dihedral_coeff oy4-ay2-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay2-oy4)) """ then """ dihedral_coeff sy1-oy7-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay2-oy4 aat 0.0000 78.4000 127.5000 """ """ dihedral_coeff sy1-oy7-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy7-ay2-oy4 bb13 0.0000 2.0212 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.5000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy9-hoy)) """ then """ dihedral_coeff oy8-ay2-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy9-hoy aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff oy8-ay2-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy8-ay2-oy9-hoy bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay2-oy8)) """ then """ dihedral_coeff hoy-oy9-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy8 aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy9-ay2-oy8 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy9-hoy)) """ then """ dihedral_coeff oy7-ay2-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy9-hoy aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff oy7-ay2-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy7-ay2-oy9-hoy bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay2-oy7)) """ then """ dihedral_coeff hoy-oy9-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy7 aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy9-ay2-oy7 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy9-hoy)) """ then """ dihedral_coeff oy6-ay2-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy9-hoy aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy6-ay2-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy6-ay2-oy9-hoy bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay2-oy6)) """ then """ dihedral_coeff hoy-oy9-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy6 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy9-ay2-oy6 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy9-hoy)) """ then """ dihedral_coeff oy5-ay2-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy9-hoy aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff oy5-ay2-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy5-ay2-oy9-hoy bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay2-oy5)) """ then """ dihedral_coeff hoy-oy9-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy5 aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy9-ay2-oy5 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy9-hoy)) """ then """ dihedral_coeff oy4-ay2-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy9-hoy aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff oy4-ay2-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy4-ay2-oy9-hoy bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay2-oy4)) """ then """ dihedral_coeff hoy-oy9-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy4 aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy9-ay2-oy4 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy6-hok)) """ then """ dihedral_coeff oy8-ay2-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy6-hok aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff oy8-ay2-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy6-hok mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy8-ay2-oy6-hok bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay2-oy8)) """ then """ dihedral_coeff hok-oy6-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay2-oy8 aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff hok-oy6-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hok-oy6-ay2-oy8 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy6-hok)) """ then """ dihedral_coeff oy7-ay2-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy6-hok aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff oy7-ay2-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy6-hok mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy7-ay2-oy6-hok bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay2-oy7)) """ then """ dihedral_coeff hok-oy6-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay2-oy7 aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff hok-oy6-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hok-oy6-ay2-oy7 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy6-hok)) """ then """ dihedral_coeff oy9-ay2-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy6-hok aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy9-ay2-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy6-hok mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy9-ay2-oy6-hok bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay2-oy9)) """ then """ dihedral_coeff hok-oy6-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay2-oy9 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hok-oy6-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hok-oy6-ay2-oy9 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy6-hok)) """ then """ dihedral_coeff oy5-ay2-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy6-hok aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy5-ay2-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy6-hok mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy5-ay2-oy6-hok bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay2-oy5)) """ then """ dihedral_coeff hok-oy6-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay2-oy5 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hok-oy6-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hok-oy6-ay2-oy5 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy6-hok)) """ then """ dihedral_coeff oy4-ay2-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy6-hok aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff oy4-ay2-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy6-hok mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy4-ay2-oy6-hok bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay2-oy4)) """ then """ dihedral_coeff hok-oy6-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay2-oy4 aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff hok-oy6-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hok-oy6-ay2-oy4 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy5-ay1)) """ then """ dihedral_coeff oy8-ay2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy5-ay1 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy8-ay2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0234 """ """ dihedral_coeff oy8-ay2-oy5-ay1 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy8-ay2-oy5-ay1 bb13 0.0000 2.0234 2.0234 """ """ dihedral_coeff oy8-ay2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy5-ay2-oy8)) """ then """ dihedral_coeff ay1-oy5-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-ay2-oy8 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay1-oy5-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay1-oy5-ay2-oy8 bb13 0.0000 2.0234 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy5-hok)) """ then """ dihedral_coeff oy8-ay2-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy5-hok aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff oy8-ay2-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy5-hok mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy8-ay2-oy5-hok bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay2-oy8)) """ then """ dihedral_coeff hok-oy5-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay2-oy8 aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff hok-oy5-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff hok-oy5-ay2-oy8 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy5-ay1)) """ then """ dihedral_coeff oy7-ay2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy5-ay1 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff oy7-ay2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0234 """ """ dihedral_coeff oy7-ay2-oy5-ay1 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy7-ay2-oy5-ay1 bb13 0.0000 2.0412 2.0234 """ """ dihedral_coeff oy7-ay2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy5-ay2-oy7)) """ then """ dihedral_coeff ay1-oy5-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-ay2-oy7 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff ay1-oy5-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay1-oy5-ay2-oy7 bb13 0.0000 2.0412 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy5-hok)) """ then """ dihedral_coeff oy7-ay2-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy5-hok aat 0.0000 98.2000 126.0000 """ """ dihedral_coeff oy7-ay2-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy5-hok mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy7-ay2-oy5-hok bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay2-oy7)) """ then """ dihedral_coeff hok-oy5-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay2-oy7 aat 0.0000 98.2000 126.0000 """ """ dihedral_coeff hok-oy5-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff hok-oy5-ay2-oy7 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy5-ay1)) """ then """ dihedral_coeff oy9-ay2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy5-ay1 aat 0.0000 167.3000 101.6000 """ """ dihedral_coeff oy9-ay2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0234 """ """ dihedral_coeff oy9-ay2-oy5-ay1 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy9-ay2-oy5-ay1 bb13 0.0000 2.0170 2.0234 """ """ dihedral_coeff oy9-ay2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy5-ay2-oy9)) """ then """ dihedral_coeff ay1-oy5-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-ay2-oy9 aat 0.0000 167.3000 101.6000 """ """ dihedral_coeff ay1-oy5-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay1-oy5-ay2-oy9 bb13 0.0000 2.0170 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy5-hok)) """ then """ dihedral_coeff oy9-ay2-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy5-hok aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff oy9-ay2-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy5-hok mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy9-ay2-oy5-hok bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay2-oy9)) """ then """ dihedral_coeff hok-oy5-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay2-oy9 aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff hok-oy5-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff hok-oy5-ay2-oy9 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy5-ay1)) """ then """ dihedral_coeff oy6-ay2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy5-ay1 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy6-ay2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0234 """ """ dihedral_coeff oy6-ay2-oy5-ay1 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy6-ay2-oy5-ay1 bb13 0.0000 2.0128 2.0234 """ """ dihedral_coeff oy6-ay2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy5-ay2-oy6)) """ then """ dihedral_coeff ay1-oy5-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-ay2-oy6 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay1-oy5-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay1-oy5-ay2-oy6 bb13 0.0000 2.0128 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy5-hok)) """ then """ dihedral_coeff oy6-ay2-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy5-hok aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy6-ay2-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy5-hok mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy6-ay2-oy5-hok bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay2-oy6)) """ then """ dihedral_coeff hok-oy5-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay2-oy6 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hok-oy5-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff hok-oy5-ay2-oy6 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy5-ay1)) """ then """ dihedral_coeff oy4-ay2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy5-ay1 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy4-ay2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0234 """ """ dihedral_coeff oy4-ay2-oy5-ay1 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy4-ay2-oy5-ay1 bb13 0.0000 2.0212 2.0234 """ """ dihedral_coeff oy4-ay2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy5-ay2-oy4)) """ then """ dihedral_coeff ay1-oy5-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-ay2-oy4 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay1-oy5-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay1-oy5-ay2-oy4 bb13 0.0000 2.0212 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy5-hok)) """ then """ dihedral_coeff oy4-ay2-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy5-hok aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy4-ay2-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy5-hok mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy4-ay2-oy5-hok bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay2-oy4)) """ then """ dihedral_coeff hok-oy5-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay2-oy4 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hok-oy5-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff hok-oy5-ay2-oy4 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy4-ay1)) """ then """ dihedral_coeff oy8-ay2-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy4-ay1 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff oy8-ay2-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0412 """ """ dihedral_coeff oy8-ay2-oy4-ay1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy8-ay2-oy4-ay1 bb13 0.0000 2.0234 2.0412 """ """ dihedral_coeff oy8-ay2-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy4-ay2-oy8)) """ then """ dihedral_coeff ay1-oy4-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-ay2-oy8 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff ay1-oy4-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay1-oy4-ay2-oy8 bb13 0.0000 2.0234 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy4-hok)) """ then """ dihedral_coeff oy8-ay2-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy4-hok aat 0.0000 166.7000 126.0000 """ """ dihedral_coeff oy8-ay2-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy4-hok mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy8-ay2-oy4-hok bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay2-oy8)) """ then """ dihedral_coeff hok-oy4-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay2-oy8 aat 0.0000 166.7000 126.0000 """ """ dihedral_coeff hok-oy4-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff hok-oy4-ay2-oy8 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy4-ay1)) """ then """ dihedral_coeff oy7-ay2-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy4-ay1 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy7-ay2-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0412 """ """ dihedral_coeff oy7-ay2-oy4-ay1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy7-ay2-oy4-ay1 bb13 0.0000 2.0412 2.0412 """ """ dihedral_coeff oy7-ay2-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy4-ay2-oy7)) """ then """ dihedral_coeff ay1-oy4-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-ay2-oy7 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay1-oy4-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay1-oy4-ay2-oy7 bb13 0.0000 2.0412 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy4-hok)) """ then """ dihedral_coeff oy7-ay2-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy4-hok aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff oy7-ay2-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy4-hok mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy7-ay2-oy4-hok bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay2-oy7)) """ then """ dihedral_coeff hok-oy4-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay2-oy7 aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff hok-oy4-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff hok-oy4-ay2-oy7 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy4-ay1)) """ then """ dihedral_coeff oy9-ay2-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy4-ay1 aat 0.0000 95.6000 101.6000 """ """ dihedral_coeff oy9-ay2-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0412 """ """ dihedral_coeff oy9-ay2-oy4-ay1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy9-ay2-oy4-ay1 bb13 0.0000 2.0170 2.0412 """ """ dihedral_coeff oy9-ay2-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy4-ay2-oy9)) """ then """ dihedral_coeff ay1-oy4-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-ay2-oy9 aat 0.0000 95.6000 101.6000 """ """ dihedral_coeff ay1-oy4-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay1-oy4-ay2-oy9 bb13 0.0000 2.0170 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy4-hok)) """ then """ dihedral_coeff oy9-ay2-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy4-hok aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff oy9-ay2-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy4-hok mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy9-ay2-oy4-hok bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay2-oy9)) """ then """ dihedral_coeff hok-oy4-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay2-oy9 aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff hok-oy4-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff hok-oy4-ay2-oy9 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy4-ay1)) """ then """ dihedral_coeff oy6-ay2-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy4-ay1 aat 0.0000 94.7000 101.6000 """ """ dihedral_coeff oy6-ay2-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0412 """ """ dihedral_coeff oy6-ay2-oy4-ay1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy6-ay2-oy4-ay1 bb13 0.0000 2.0128 2.0412 """ """ dihedral_coeff oy6-ay2-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy4-ay2-oy6)) """ then """ dihedral_coeff ay1-oy4-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-ay2-oy6 aat 0.0000 94.7000 101.6000 """ """ dihedral_coeff ay1-oy4-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay1-oy4-ay2-oy6 bb13 0.0000 2.0128 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy4-hok)) """ then """ dihedral_coeff oy6-ay2-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy4-hok aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff oy6-ay2-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy4-hok mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy6-ay2-oy4-hok bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay2-oy6)) """ then """ dihedral_coeff hok-oy4-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay2-oy6 aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff hok-oy4-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff hok-oy4-ay2-oy6 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy4-ay1)) """ then """ dihedral_coeff oy5-ay2-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy4-ay1 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy5-ay2-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0412 """ """ dihedral_coeff oy5-ay2-oy4-ay1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy5-ay2-oy4-ay1 bb13 0.0000 2.0433 2.0412 """ """ dihedral_coeff oy5-ay2-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy4-ay2-oy5)) """ then """ dihedral_coeff ay1-oy4-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-ay2-oy5 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay1-oy4-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay1-oy4-ay2-oy5 bb13 0.0000 2.0433 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy4-hok)) """ then """ dihedral_coeff oy5-ay2-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy4-hok aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy5-ay2-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy4-hok mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy5-ay2-oy4-hok bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay2-oy5)) """ then """ dihedral_coeff hok-oy4-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay2-oy5 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hok-oy4-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff hok-oy4-ay2-oy5 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy7-ay2)) """ then """ dihedral_coeff oy4-ay1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy7-ay2 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy4-ay1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0412 """ """ dihedral_coeff oy4-ay1-oy7-ay2 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy4-ay1-oy7-ay2 bb13 0.0000 2.0412 2.0412 """ """ dihedral_coeff oy4-ay1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy7-ay1-oy4)) """ then """ dihedral_coeff ay2-oy7-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-ay1-oy4 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay2-oy7-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay2-oy7-ay1-oy4 bb13 0.0000 2.0412 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy4-ay2)) """ then """ dihedral_coeff oy7-ay1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy4-ay2 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy7-ay1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0212 """ """ dihedral_coeff oy7-ay1-oy4-ay2 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy7-ay1-oy4-ay2 bb13 0.0000 2.0212 2.0212 """ """ dihedral_coeff oy7-ay1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy4-ay1-oy7)) """ then """ dihedral_coeff ay2-oy4-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-ay1-oy7 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay2-oy4-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay2-oy4-ay1-oy7 bb13 0.0000 2.0212 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy9-ay1)) """ then """ dihedral_coeff oy8-ay2-oy9-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy9-ay1 aat 0.0000 94.8000 103.0000 """ """ dihedral_coeff oy8-ay2-oy9-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0128 """ """ dihedral_coeff oy8-ay2-oy9-ay1 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy8-ay2-oy9-ay1 bb13 0.0000 2.0234 2.0128 """ """ dihedral_coeff oy8-ay2-oy9-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy9-ay2-oy8)) """ then """ dihedral_coeff ay1-oy9-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy8 aat 0.0000 94.8000 103.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay1-oy9-ay2-oy8 bb13 0.0000 2.0234 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 103.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy9-ay1)) """ then """ dihedral_coeff oy5-ay2-oy9-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy9-ay1 aat 0.0000 167.3000 103.0000 """ """ dihedral_coeff oy5-ay2-oy9-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0128 """ """ dihedral_coeff oy5-ay2-oy9-ay1 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy5-ay2-oy9-ay1 bb13 0.0000 2.0433 2.0128 """ """ dihedral_coeff oy5-ay2-oy9-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy9-ay2-oy5)) """ then """ dihedral_coeff ay1-oy9-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy5 aat 0.0000 167.3000 103.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay1-oy9-ay2-oy5 bb13 0.0000 2.0433 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 103.0000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy9-ay1)) """ then """ dihedral_coeff oy6-ay2-oy9-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy9-ay1 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff oy6-ay2-oy9-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0128 """ """ dihedral_coeff oy6-ay2-oy9-ay1 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy6-ay2-oy9-ay1 bb13 0.0000 2.0128 2.0128 """ """ dihedral_coeff oy6-ay2-oy9-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy9-ay2-oy6)) """ then """ dihedral_coeff ay1-oy9-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy6 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay1-oy9-ay2-oy6 bb13 0.0000 2.0128 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy6-ay1)) """ then """ dihedral_coeff oy8-ay2-oy6-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy6-ay1 aat 0.0000 95.8000 103.0000 """ """ dihedral_coeff oy8-ay2-oy6-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0170 """ """ dihedral_coeff oy8-ay2-oy6-ay1 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy8-ay2-oy6-ay1 bb13 0.0000 2.0234 2.0170 """ """ dihedral_coeff oy8-ay2-oy6-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy6-ay2-oy8)) """ then """ dihedral_coeff ay1-oy6-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy8 aat 0.0000 95.8000 103.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay1-oy6-ay2-oy8 bb13 0.0000 2.0234 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 103.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy6-ay1)) """ then """ dihedral_coeff oy5-ay2-oy6-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy6-ay1 aat 0.0000 92.9000 103.0000 """ """ dihedral_coeff oy5-ay2-oy6-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0170 """ """ dihedral_coeff oy5-ay2-oy6-ay1 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy5-ay2-oy6-ay1 bb13 0.0000 2.0433 2.0170 """ """ dihedral_coeff oy5-ay2-oy6-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy6-ay2-oy5)) """ then """ dihedral_coeff ay1-oy6-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy5 aat 0.0000 92.9000 103.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay1-oy6-ay2-oy5 bb13 0.0000 2.0433 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 103.0000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy6-ay1)) """ then """ dihedral_coeff oy9-ay2-oy6-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy6-ay1 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff oy9-ay2-oy6-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0170 """ """ dihedral_coeff oy9-ay2-oy6-ay1 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy9-ay2-oy6-ay1 bb13 0.0000 2.0170 2.0170 """ """ dihedral_coeff oy9-ay2-oy6-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy6-ay2-oy9)) """ then """ dihedral_coeff ay1-oy6-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy9 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay1-oy6-ay2-oy9 bb13 0.0000 2.0170 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy7-ay1)) """ then """ dihedral_coeff oy1-sy1-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy7-ay1 aat 0.0000 110.0000 123.7000 """ """ dihedral_coeff oy1-sy1-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0212 """ """ dihedral_coeff oy1-sy1-oy7-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy1-sy1-oy7-ay1 bb13 0.0000 1.7262 2.0212 """ """ dihedral_coeff oy1-sy1-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 123.7000 """ if """ $(is_typelabel(dihedral,ay1-oy7-sy1-oy1)) """ then """ dihedral_coeff ay1-oy7-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-sy1-oy1 aat 0.0000 110.0000 123.7000 """ """ dihedral_coeff ay1-oy7-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy7-sy1-oy1 bb13 0.0000 1.7262 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 123.7000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy7-ay1)) """ then """ dihedral_coeff oy2-sy1-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy7-ay1 aat 0.0000 112.5000 123.7000 """ """ dihedral_coeff oy2-sy1-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0212 """ """ dihedral_coeff oy2-sy1-oy7-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy2-sy1-oy7-ay1 bb13 0.0000 1.7167 2.0212 """ """ dihedral_coeff oy2-sy1-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 123.7000 """ if """ $(is_typelabel(dihedral,ay1-oy7-sy1-oy2)) """ then """ dihedral_coeff ay1-oy7-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-sy1-oy2 aat 0.0000 112.5000 123.7000 """ """ dihedral_coeff ay1-oy7-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy7-sy1-oy2 bb13 0.0000 1.7167 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 123.7000 """ if """ $(is_typelabel(dihedral,oy7-sy1-oy1-sy2)) """ then """ dihedral_coeff oy7-sy1-oy1-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-sy1-oy1-sy2 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff oy7-sy1-oy1-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7283 """ """ dihedral_coeff oy7-sy1-oy1-sy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff oy7-sy1-oy1-sy2 bb13 0.0000 1.7315 1.7283 """ """ dihedral_coeff oy7-sy1-oy1-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,sy2-oy1-sy1-oy7)) """ then """ dihedral_coeff sy2-oy1-sy1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy1-sy1-oy7 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff sy2-oy1-sy1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy7 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff sy2-oy1-sy1-oy7 bb13 0.0000 1.7315 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy1-sy2)) """ then """ dihedral_coeff oy2-sy1-oy1-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy1-sy2 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff oy2-sy1-oy1-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 1.7283 """ """ dihedral_coeff oy2-sy1-oy1-sy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff oy2-sy1-oy1-sy2 bb13 0.0000 1.7167 1.7283 """ """ dihedral_coeff oy2-sy1-oy1-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,sy2-oy1-sy1-oy2)) """ then """ dihedral_coeff sy2-oy1-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy1-sy1-oy2 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff sy2-oy1-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff sy2-oy1-sy1-oy2 bb13 0.0000 1.7167 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,oy7-sy1-oy2-sy2)) """ then """ dihedral_coeff oy7-sy1-oy2-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-sy1-oy2-sy2 aat 0.0000 112.5000 139.9000 """ """ dihedral_coeff oy7-sy1-oy2-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy7-sy1-oy2-sy2 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff oy7-sy1-oy2-sy2 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy7-sy1-oy2-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 139.9000 """ if """ $(is_typelabel(dihedral,sy2-oy2-sy1-oy7)) """ then """ dihedral_coeff sy2-oy2-sy1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy2-sy1-oy7 aat 0.0000 112.5000 139.9000 """ """ dihedral_coeff sy2-oy2-sy1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy7 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff sy2-oy2-sy1-oy7 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 139.9000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy2-sy2)) """ then """ dihedral_coeff oy1-sy1-oy2-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy2-sy2 aat 0.0000 110.0000 139.9000 """ """ dihedral_coeff oy1-sy1-oy2-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 1.7230 """ """ dihedral_coeff oy1-sy1-oy2-sy2 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff oy1-sy1-oy2-sy2 bb13 0.0000 1.7262 1.7230 """ """ dihedral_coeff oy1-sy1-oy2-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 139.9000 """ if """ $(is_typelabel(dihedral,sy2-oy2-sy1-oy1)) """ then """ dihedral_coeff sy2-oy2-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy2-sy1-oy1 aat 0.0000 110.0000 139.9000 """ """ dihedral_coeff sy2-oy2-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff sy2-oy2-sy1-oy1 bb13 0.0000 1.7262 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 139.9000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy8-ay1)) """ then """ dihedral_coeff oy1-sy2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy8-ay1 aat 0.0000 110.2000 127.2000 """ """ dihedral_coeff oy1-sy2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0433 """ """ dihedral_coeff oy1-sy2-oy8-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy1-sy2-oy8-ay1 bb13 0.0000 1.7283 2.0433 """ """ dihedral_coeff oy1-sy2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 127.2000 """ if """ $(is_typelabel(dihedral,ay1-oy8-sy2-oy1)) """ then """ dihedral_coeff ay1-oy8-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-sy2-oy1 aat 0.0000 110.2000 127.2000 """ """ dihedral_coeff ay1-oy8-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy8-sy2-oy1 bb13 0.0000 1.7283 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy8-ay2)) """ then """ dihedral_coeff oy1-sy2-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy8-ay2 aat 0.0000 110.2000 123.8000 """ """ dihedral_coeff oy1-sy2-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0234 """ """ dihedral_coeff oy1-sy2-oy8-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy1-sy2-oy8-ay2 bb13 0.0000 1.7283 2.0234 """ """ dihedral_coeff oy1-sy2-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 123.8000 """ if """ $(is_typelabel(dihedral,ay2-oy8-sy2-oy1)) """ then """ dihedral_coeff ay2-oy8-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-sy2-oy1 aat 0.0000 110.2000 123.8000 """ """ dihedral_coeff ay2-oy8-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy8-sy2-oy1 bb13 0.0000 1.7283 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 123.8000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy8-ay1)) """ then """ dihedral_coeff oy3-sy2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy8-ay1 aat 0.0000 110.4000 127.2000 """ """ dihedral_coeff oy3-sy2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy3-sy2-oy8-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy3-sy2-oy8-ay1 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy3-sy2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 127.2000 """ if """ $(is_typelabel(dihedral,ay1-oy8-sy2-oy3)) """ then """ dihedral_coeff ay1-oy8-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-sy2-oy3 aat 0.0000 110.4000 127.2000 """ """ dihedral_coeff ay1-oy8-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy8-sy2-oy3 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 127.2000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy8-ay2)) """ then """ dihedral_coeff oy3-sy2-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy8-ay2 aat 0.0000 110.4000 123.8000 """ """ dihedral_coeff oy3-sy2-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy3-sy2-oy8-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy3-sy2-oy8-ay2 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy3-sy2-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 123.8000 """ if """ $(is_typelabel(dihedral,ay2-oy8-sy2-oy3)) """ then """ dihedral_coeff ay2-oy8-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-sy2-oy3 aat 0.0000 110.4000 123.8000 """ """ dihedral_coeff ay2-oy8-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy8-sy2-oy3 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 123.8000 """ if """ $(is_typelabel(dihedral,oy8-sy2-oy1-sy1)) """ then """ dihedral_coeff oy8-sy2-oy1-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-sy2-oy1-sy1 aat 0.0000 110.2000 128.8000 """ """ dihedral_coeff oy8-sy2-oy1-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7262 """ """ dihedral_coeff oy8-sy2-oy1-sy1 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff oy8-sy2-oy1-sy1 bb13 0.0000 1.7304 1.7262 """ """ dihedral_coeff oy8-sy2-oy1-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 128.8000 """ if """ $(is_typelabel(dihedral,sy1-oy1-sy2-oy8)) """ then """ dihedral_coeff sy1-oy1-sy2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy1-sy2-oy8 aat 0.0000 110.2000 128.8000 """ """ dihedral_coeff sy1-oy1-sy2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy8 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff sy1-oy1-sy2-oy8 bb13 0.0000 1.7304 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 128.8000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy1-sy1)) """ then """ dihedral_coeff oy3-sy2-oy1-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy1-sy1 aat 0.0000 107.3000 128.8000 """ """ dihedral_coeff oy3-sy2-oy1-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7262 """ """ dihedral_coeff oy3-sy2-oy1-sy1 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff oy3-sy2-oy1-sy1 bb13 0.0000 1.7230 1.7262 """ """ dihedral_coeff oy3-sy2-oy1-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.3000 128.8000 """ if """ $(is_typelabel(dihedral,sy1-oy1-sy2-oy3)) """ then """ dihedral_coeff sy1-oy1-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy1-sy2-oy3 aat 0.0000 107.3000 128.8000 """ """ dihedral_coeff sy1-oy1-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff sy1-oy1-sy2-oy3 bb13 0.0000 1.7230 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.3000 128.8000 """ if """ $(is_typelabel(dihedral,oy8-sy2-oy3-sy1)) """ then """ dihedral_coeff oy8-sy2-oy3-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-sy2-oy3-sy1 aat 0.0000 110.4000 128.2000 """ """ dihedral_coeff oy8-sy2-oy3-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7430 """ """ dihedral_coeff oy8-sy2-oy3-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy8-sy2-oy3-sy1 bb13 0.0000 1.7304 1.7430 """ """ dihedral_coeff oy8-sy2-oy3-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 128.2000 """ if """ $(is_typelabel(dihedral,sy1-oy3-sy2-oy8)) """ then """ dihedral_coeff sy1-oy3-sy2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy3-sy2-oy8 aat 0.0000 110.4000 128.2000 """ """ dihedral_coeff sy1-oy3-sy2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy8 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy3-sy2-oy8 bb13 0.0000 1.7304 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 128.2000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy3-sy1)) """ then """ dihedral_coeff oy1-sy2-oy3-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy3-sy1 aat 0.0000 107.3000 128.2000 """ """ dihedral_coeff oy1-sy2-oy3-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 1.7430 """ """ dihedral_coeff oy1-sy2-oy3-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy1-sy2-oy3-sy1 bb13 0.0000 1.7283 1.7430 """ """ dihedral_coeff oy1-sy2-oy3-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.3000 128.2000 """ if """ $(is_typelabel(dihedral,sy1-oy3-sy2-oy1)) """ then """ dihedral_coeff sy1-oy3-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy3-sy2-oy1 aat 0.0000 107.3000 128.2000 """ """ dihedral_coeff sy1-oy3-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy3-sy2-oy1 bb13 0.0000 1.7283 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.3000 128.2000 """ if """ $(is_typelabel(dihedral,oy7-sy1-oy3-sy2)) """ then """ dihedral_coeff oy7-sy1-oy3-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-sy1-oy3-sy2 aat 0.0000 110.3000 128.2000 """ """ dihedral_coeff oy7-sy1-oy3-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy7-sy1-oy3-sy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff oy7-sy1-oy3-sy2 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy7-sy1-oy3-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 128.2000 """ if """ $(is_typelabel(dihedral,sy2-oy3-sy1-oy7)) """ then """ dihedral_coeff sy2-oy3-sy1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy3-sy1-oy7 aat 0.0000 110.3000 128.2000 """ """ dihedral_coeff sy2-oy3-sy1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy7 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff sy2-oy3-sy1-oy7 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 128.2000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy3-sy2)) """ then """ dihedral_coeff oy2-sy1-oy3-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy3-sy2 aat 0.0000 106.7000 128.2000 """ """ dihedral_coeff oy2-sy1-oy3-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 1.7230 """ """ dihedral_coeff oy2-sy1-oy3-sy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff oy2-sy1-oy3-sy2 bb13 0.0000 1.7167 1.7230 """ """ dihedral_coeff oy2-sy1-oy3-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106.7000 128.2000 """ if """ $(is_typelabel(dihedral,sy2-oy3-sy1-oy2)) """ then """ dihedral_coeff sy2-oy3-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy3-sy1-oy2 aat 0.0000 106.7000 128.2000 """ """ dihedral_coeff sy2-oy3-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff sy2-oy3-sy1-oy2 bb13 0.0000 1.7167 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106.7000 128.2000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy7-ay2)) """ then """ dihedral_coeff oy3-sy1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy7-ay2 aat 0.0000 110.3000 127.5000 """ """ dihedral_coeff oy3-sy1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0412 """ """ dihedral_coeff oy3-sy1-oy7-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy3-sy1-oy7-ay2 bb13 0.0000 1.7430 2.0412 """ """ dihedral_coeff oy3-sy1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 127.5000 """ if """ $(is_typelabel(dihedral,ay2-oy7-sy1-oy3)) """ then """ dihedral_coeff ay2-oy7-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-sy1-oy3 aat 0.0000 110.3000 127.5000 """ """ dihedral_coeff ay2-oy7-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy7-sy1-oy3 bb13 0.0000 1.7430 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 127.5000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy7-ay1)) """ then """ dihedral_coeff oy3-sy1-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy7-ay1 aat 0.0000 110.3000 123.7000 """ """ dihedral_coeff oy3-sy1-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0212 """ """ dihedral_coeff oy3-sy1-oy7-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy3-sy1-oy7-ay1 bb13 0.0000 1.7430 2.0212 """ """ dihedral_coeff oy3-sy1-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 123.7000 """ if """ $(is_typelabel(dihedral,ay1-oy7-sy1-oy3)) """ then """ dihedral_coeff ay1-oy7-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-sy1-oy3 aat 0.0000 110.3000 123.7000 """ """ dihedral_coeff ay1-oy7-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy7-sy1-oy3 bb13 0.0000 1.7430 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 123.7000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy7-ay2)) """ then """ dihedral_coeff oy2-sy1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy7-ay2 aat 0.0000 112.5000 127.5000 """ """ dihedral_coeff oy2-sy1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0412 """ """ dihedral_coeff oy2-sy1-oy7-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy2-sy1-oy7-ay2 bb13 0.0000 1.7167 2.0412 """ """ dihedral_coeff oy2-sy1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 127.5000 """ if """ $(is_typelabel(dihedral,ay2-oy7-sy1-oy2)) """ then """ dihedral_coeff ay2-oy7-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-sy1-oy2 aat 0.0000 112.5000 127.5000 """ """ dihedral_coeff ay2-oy7-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy7-sy1-oy2 bb13 0.0000 1.7167 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 127.5000 """ if """ $(is_typelabel(dihedral,oy8-sy2-oy2-sy1)) """ then """ dihedral_coeff oy8-sy2-oy2-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-sy2-oy2-sy1 aat 0.0000 112.2000 139.9000 """ """ dihedral_coeff oy8-sy2-oy2-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7167 """ """ dihedral_coeff oy8-sy2-oy2-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy8-sy2-oy2-sy1 bb13 0.0000 1.7304 1.7167 """ """ dihedral_coeff oy8-sy2-oy2-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 139.9000 """ if """ $(is_typelabel(dihedral,sy1-oy2-sy2-oy8)) """ then """ dihedral_coeff sy1-oy2-sy2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy2-sy2-oy8 aat 0.0000 112.2000 139.9000 """ """ dihedral_coeff sy1-oy2-sy2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy8 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy2-sy2-oy8 bb13 0.0000 1.7304 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 139.9000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy2-sy1)) """ then """ dihedral_coeff oy1-sy2-oy2-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy2-sy1 aat 0.0000 107.0000 139.9000 """ """ dihedral_coeff oy1-sy2-oy2-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 1.7167 """ """ dihedral_coeff oy1-sy2-oy2-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy1-sy2-oy2-sy1 bb13 0.0000 1.7283 1.7167 """ """ dihedral_coeff oy1-sy2-oy2-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.9000 """ if """ $(is_typelabel(dihedral,sy1-oy2-sy2-oy1)) """ then """ dihedral_coeff sy1-oy2-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy2-sy2-oy1 aat 0.0000 107.0000 139.9000 """ """ dihedral_coeff sy1-oy2-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy2-sy2-oy1 bb13 0.0000 1.7283 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.9000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy2-sy1)) """ then """ dihedral_coeff oy3-sy2-oy2-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy2-sy1 aat 0.0000 109.6000 139.9000 """ """ dihedral_coeff oy3-sy2-oy2-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7167 """ """ dihedral_coeff oy3-sy2-oy2-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy3-sy2-oy2-sy1 bb13 0.0000 1.7230 1.7167 """ """ dihedral_coeff oy3-sy2-oy2-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.6000 139.9000 """ if """ $(is_typelabel(dihedral,sy1-oy2-sy2-oy3)) """ then """ dihedral_coeff sy1-oy2-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy2-sy2-oy3 aat 0.0000 109.6000 139.9000 """ """ dihedral_coeff sy1-oy2-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy2-sy2-oy3 bb13 0.0000 1.7230 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.6000 139.9000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy8-ay2)) """ then """ dihedral_coeff oy2-sy2-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy8-ay2 aat 0.0000 112.2000 123.8000 """ """ dihedral_coeff oy2-sy2-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy2-sy2-oy8-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy2-sy2-oy8-ay2 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy2-sy2-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 123.8000 """ if """ $(is_typelabel(dihedral,ay2-oy8-sy2-oy2)) """ then """ dihedral_coeff ay2-oy8-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-sy2-oy2 aat 0.0000 112.2000 123.8000 """ """ dihedral_coeff ay2-oy8-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy8-sy2-oy2 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 123.8000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy5-sy2)) """ then """ dihedral_coeff oy8-ay1-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy5-sy2 aat 0.0000 78.4000 123.8000 """ """ dihedral_coeff oy8-ay1-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7304 """ """ dihedral_coeff oy8-ay1-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy8-ay1-oy5-sy2 bb13 0.0000 2.0433 1.7304 """ """ dihedral_coeff oy8-ay1-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay1-oy8)) """ then """ dihedral_coeff sy2-oy5-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay1-oy8 aat 0.0000 78.4000 123.8000 """ """ dihedral_coeff sy2-oy5-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy5-ay1-oy8 bb13 0.0000 2.0433 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.8000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy5-sy2)) """ then """ dihedral_coeff oy4-ay1-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy5-sy2 aat 0.0000 92.8000 123.8000 """ """ dihedral_coeff oy4-ay1-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy4-ay1-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy4-ay1-oy5-sy2 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy4-ay1-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay1-oy4)) """ then """ dihedral_coeff sy2-oy5-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay1-oy4 aat 0.0000 92.8000 123.8000 """ """ dihedral_coeff sy2-oy5-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy5-ay1-oy4 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy5-sy2)) """ then """ dihedral_coeff oy9-ay1-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy5-sy2 aat 0.0000 95.8000 123.8000 """ """ dihedral_coeff oy9-ay1-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy9-ay1-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy9-ay1-oy5-sy2 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy9-ay1-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay1-oy9)) """ then """ dihedral_coeff sy2-oy5-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay1-oy9 aat 0.0000 95.8000 123.8000 """ """ dihedral_coeff sy2-oy5-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy5-ay1-oy9 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy4-sy1)) """ then """ dihedral_coeff oy8-ay1-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy4-sy1 aat 0.0000 98.2000 127.5000 """ """ dihedral_coeff oy8-ay1-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy8-ay1-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy8-ay1-oy4-sy1 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy8-ay1-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay1-oy8)) """ then """ dihedral_coeff sy1-oy4-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay1-oy8 aat 0.0000 98.2000 127.5000 """ """ dihedral_coeff sy1-oy4-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy4-ay1-oy8 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.5000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy4-sy1)) """ then """ dihedral_coeff oy5-ay1-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy4-sy1 aat 0.0000 92.8000 127.5000 """ """ dihedral_coeff oy5-ay1-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy5-ay1-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy5-ay1-oy4-sy1 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy5-ay1-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay1-oy5)) """ then """ dihedral_coeff sy1-oy4-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay1-oy5 aat 0.0000 92.8000 127.5000 """ """ dihedral_coeff sy1-oy4-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy4-ay1-oy5 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 127.5000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy4-sy1)) """ then """ dihedral_coeff oy9-ay1-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy4-sy1 aat 0.0000 167.1000 127.5000 """ """ dihedral_coeff oy9-ay1-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy9-ay1-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy9-ay1-oy4-sy1 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy9-ay1-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay1-oy9)) """ then """ dihedral_coeff sy1-oy4-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay1-oy9 aat 0.0000 167.1000 127.5000 """ """ dihedral_coeff sy1-oy4-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy4-ay1-oy9 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 127.5000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy1-sy2)) """ then """ dihedral_coeff oc24-sy1-oy1-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy1-sy2 aat 0.0000 109.5000 128.8000 """ """ dihedral_coeff oc24-sy1-oy1-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7283 """ """ dihedral_coeff oc24-sy1-oy1-sy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff oc24-sy1-oy1-sy2 bb13 0.0000 1.6800 1.7283 """ """ dihedral_coeff oc24-sy1-oy1-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.8000 """ if """ $(is_typelabel(dihedral,sy2-oy1-sy1-oc24)) """ then """ dihedral_coeff sy2-oy1-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy1-sy1-oc24 aat 0.0000 109.5000 128.8000 """ """ dihedral_coeff sy2-oy1-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff sy2-oy1-sy1-oc24 bb13 0.0000 1.6800 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.8000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy1-sy2)) """ then """ dihedral_coeff oy3-sy1-oy1-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy1-sy2 aat 0.0000 107.0000 128.8000 """ """ dihedral_coeff oy3-sy1-oy1-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 1.7283 """ """ dihedral_coeff oy3-sy1-oy1-sy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff oy3-sy1-oy1-sy2 bb13 0.0000 1.7430 1.7283 """ """ dihedral_coeff oy3-sy1-oy1-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.8000 """ if """ $(is_typelabel(dihedral,sy2-oy1-sy1-oy3)) """ then """ dihedral_coeff sy2-oy1-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy1-sy1-oy3 aat 0.0000 107.0000 128.8000 """ """ dihedral_coeff sy2-oy1-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff sy2-oy1-sy1-oy3 bb13 0.0000 1.7430 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.8000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy7-ay2)) """ then """ dihedral_coeff oy1-sy1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy7-ay2 aat 0.0000 110.0000 127.5000 """ """ dihedral_coeff oy1-sy1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0412 """ """ dihedral_coeff oy1-sy1-oy7-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy1-sy1-oy7-ay2 bb13 0.0000 1.7262 2.0412 """ """ dihedral_coeff oy1-sy1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 127.5000 """ if """ $(is_typelabel(dihedral,ay2-oy7-sy1-oy1)) """ then """ dihedral_coeff ay2-oy7-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-sy1-oy1 aat 0.0000 110.0000 127.5000 """ """ dihedral_coeff ay2-oy7-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy7-sy1-oy1 bb13 0.0000 1.7262 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 127.5000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy7-ay1)) """ then """ dihedral_coeff oc24-sy1-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy7-ay1 aat 0.0000 109.5000 123.7000 """ """ dihedral_coeff oc24-sy1-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0212 """ """ dihedral_coeff oc24-sy1-oy7-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oc24-sy1-oy7-ay1 bb13 0.0000 1.6800 2.0212 """ """ dihedral_coeff oc24-sy1-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.7000 """ if """ $(is_typelabel(dihedral,ay1-oy7-sy1-oc24)) """ then """ dihedral_coeff ay1-oy7-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-sy1-oc24 aat 0.0000 109.5000 123.7000 """ """ dihedral_coeff ay1-oy7-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy7-sy1-oc24 bb13 0.0000 1.6800 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.7000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy7-ay2)) """ then """ dihedral_coeff oc24-sy1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy7-ay2 aat 0.0000 109.5000 127.5000 """ """ dihedral_coeff oc24-sy1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0412 """ """ dihedral_coeff oc24-sy1-oy7-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oc24-sy1-oy7-ay2 bb13 0.0000 1.6800 2.0412 """ """ dihedral_coeff oc24-sy1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.5000 """ if """ $(is_typelabel(dihedral,ay2-oy7-sy1-oc24)) """ then """ dihedral_coeff ay2-oy7-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-sy1-oc24 aat 0.0000 109.5000 127.5000 """ """ dihedral_coeff ay2-oy7-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy7-sy1-oc24 bb13 0.0000 1.6800 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.5000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oc24-hoy)) """ then """ dihedral_coeff oy1-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy1-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 0.9450 """ """ dihedral_coeff oy1-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy1-sy1-oc24-hoy bb13 0.0000 1.7262 0.9450 """ """ dihedral_coeff oy1-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oy1)) """ then """ dihedral_coeff hoy-oc24-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy1 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oy1 bb13 0.0000 1.7262 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy7-sy1-oc24-hoy)) """ then """ dihedral_coeff oy7-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy7-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 0.9450 """ """ dihedral_coeff oy7-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy7-sy1-oc24-hoy bb13 0.0000 1.7315 0.9450 """ """ dihedral_coeff oy7-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oy7)) """ then """ dihedral_coeff hoy-oc24-sy1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy7 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy7 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oy7 bb13 0.0000 1.7315 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oc24-hoy)) """ then """ dihedral_coeff oy3-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy3-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 0.9450 """ """ dihedral_coeff oy3-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy3-sy1-oc24-hoy bb13 0.0000 1.7430 0.9450 """ """ dihedral_coeff oy3-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oy3)) """ then """ dihedral_coeff hoy-oc24-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy3 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oy3 bb13 0.0000 1.7430 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy3-sy2)) """ then """ dihedral_coeff oy1-sy1-oy3-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy3-sy2 aat 0.0000 107.0000 128.2000 """ """ dihedral_coeff oy1-sy1-oy3-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 1.7230 """ """ dihedral_coeff oy1-sy1-oy3-sy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff oy1-sy1-oy3-sy2 bb13 0.0000 1.7262 1.7230 """ """ dihedral_coeff oy1-sy1-oy3-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.2000 """ if """ $(is_typelabel(dihedral,sy2-oy3-sy1-oy1)) """ then """ dihedral_coeff sy2-oy3-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy3-sy1-oy1 aat 0.0000 107.0000 128.2000 """ """ dihedral_coeff sy2-oy3-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff sy2-oy3-sy1-oy1 bb13 0.0000 1.7262 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.2000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy3-sy2)) """ then """ dihedral_coeff oc24-sy1-oy3-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy3-sy2 aat 0.0000 109.5000 128.2000 """ """ dihedral_coeff oc24-sy1-oy3-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7230 """ """ dihedral_coeff oc24-sy1-oy3-sy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff oc24-sy1-oy3-sy2 bb13 0.0000 1.6800 1.7230 """ """ dihedral_coeff oc24-sy1-oy3-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.2000 """ if """ $(is_typelabel(dihedral,sy2-oy3-sy1-oc24)) """ then """ dihedral_coeff sy2-oy3-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy3-sy1-oc24 aat 0.0000 109.5000 128.2000 """ """ dihedral_coeff sy2-oy3-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff sy2-oy3-sy1-oc24 bb13 0.0000 1.6800 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.2000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy8-ay1)) """ then """ dihedral_coeff oc24-sy2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy8-ay1 aat 0.0000 109.5000 127.2000 """ """ dihedral_coeff oc24-sy2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0433 """ """ dihedral_coeff oc24-sy2-oy8-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oc24-sy2-oy8-ay1 bb13 0.0000 1.6800 2.0433 """ """ dihedral_coeff oc24-sy2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.2000 """ if """ $(is_typelabel(dihedral,ay1-oy8-sy2-oc24)) """ then """ dihedral_coeff ay1-oy8-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-sy2-oc24 aat 0.0000 109.5000 127.2000 """ """ dihedral_coeff ay1-oy8-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy8-sy2-oc24 bb13 0.0000 1.6800 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.2000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy8-ay2)) """ then """ dihedral_coeff oc24-sy2-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy8-ay2 aat 0.0000 109.5000 123.8000 """ """ dihedral_coeff oc24-sy2-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0234 """ """ dihedral_coeff oc24-sy2-oy8-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oc24-sy2-oy8-ay2 bb13 0.0000 1.6800 2.0234 """ """ dihedral_coeff oc24-sy2-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.8000 """ if """ $(is_typelabel(dihedral,ay2-oy8-sy2-oc24)) """ then """ dihedral_coeff ay2-oy8-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-sy2-oc24 aat 0.0000 109.5000 123.8000 """ """ dihedral_coeff ay2-oy8-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy8-sy2-oc24 bb13 0.0000 1.6800 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.8000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy8-ay1)) """ then """ dihedral_coeff oy2-sy2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy8-ay1 aat 0.0000 112.2000 127.2000 """ """ dihedral_coeff oy2-sy2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy2-sy2-oy8-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy2-sy2-oy8-ay1 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy2-sy2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 127.2000 """ if """ $(is_typelabel(dihedral,ay1-oy8-sy2-oy2)) """ then """ dihedral_coeff ay1-oy8-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-sy2-oy2 aat 0.0000 112.2000 127.2000 """ """ dihedral_coeff ay1-oy8-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy8-sy2-oy2 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy8-sy2-oc24-hoy)) """ then """ dihedral_coeff oy8-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy8-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 0.9450 """ """ dihedral_coeff oy8-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy8-sy2-oc24-hoy bb13 0.0000 1.7304 0.9450 """ """ dihedral_coeff oy8-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oy8)) """ then """ dihedral_coeff hoy-oc24-sy2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy8 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy8 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oy8 bb13 0.0000 1.7304 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oc24-hoy)) """ then """ dihedral_coeff oc24-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oc24-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 0.9450 """ """ dihedral_coeff oc24-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc24-sy2-oc24-hoy bb13 0.0000 1.6800 0.9450 """ """ dihedral_coeff oc24-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oc24)) """ then """ dihedral_coeff hoy-oc24-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oc24 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oc24 bb13 0.0000 1.6800 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oc24-hoy)) """ then """ dihedral_coeff oy2-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy2-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 0.9450 """ """ dihedral_coeff oy2-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy2-sy2-oc24-hoy bb13 0.0000 1.7230 0.9450 """ """ dihedral_coeff oy2-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oy2)) """ then """ dihedral_coeff hoy-oc24-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy2 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oy2 bb13 0.0000 1.7230 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy2-sy1)) """ then """ dihedral_coeff oc24-sy2-oy2-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy2-sy1 aat 0.0000 109.5000 139.9000 """ """ dihedral_coeff oc24-sy2-oy2-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7167 """ """ dihedral_coeff oc24-sy2-oy2-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oc24-sy2-oy2-sy1 bb13 0.0000 1.6800 1.7167 """ """ dihedral_coeff oc24-sy2-oy2-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 139.9000 """ if """ $(is_typelabel(dihedral,sy1-oy2-sy2-oc24)) """ then """ dihedral_coeff sy1-oy2-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy2-sy2-oc24 aat 0.0000 109.5000 139.9000 """ """ dihedral_coeff sy1-oy2-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy2-sy2-oc24 bb13 0.0000 1.6800 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 139.9000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy7-ay2)) """ then """ dihedral_coeff oy6-ay1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy7-ay2 aat 0.0000 95.6000 101.6000 """ """ dihedral_coeff oy6-ay1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0412 """ """ dihedral_coeff oy6-ay1-oy7-ay2 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy6-ay1-oy7-ay2 bb13 0.0000 2.0170 2.0412 """ """ dihedral_coeff oy6-ay1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy7-ay1-oy6)) """ then """ dihedral_coeff ay2-oy7-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-ay1-oy6 aat 0.0000 95.6000 101.6000 """ """ dihedral_coeff ay2-oy7-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay2-oy7-ay1-oy6 bb13 0.0000 2.0170 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy7-ay2)) """ then """ dihedral_coeff oy8-ay1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy7-ay2 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy8-ay1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0412 """ """ dihedral_coeff oy8-ay1-oy7-ay2 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy8-ay1-oy7-ay2 bb13 0.0000 2.0433 2.0412 """ """ dihedral_coeff oy8-ay1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy7-ay1-oy8)) """ then """ dihedral_coeff ay2-oy7-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-ay1-oy8 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay2-oy7-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay2-oy7-ay1-oy8 bb13 0.0000 2.0433 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy7-ay2)) """ then """ dihedral_coeff oy5-ay1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy7-ay2 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff oy5-ay1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0412 """ """ dihedral_coeff oy5-ay1-oy7-ay2 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy5-ay1-oy7-ay2 bb13 0.0000 2.0234 2.0412 """ """ dihedral_coeff oy5-ay1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy7-ay1-oy5)) """ then """ dihedral_coeff ay2-oy7-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-ay1-oy5 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff ay2-oy7-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay2-oy7-ay1-oy5 bb13 0.0000 2.0234 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy9-ay1)) """ then """ dihedral_coeff oy4-ay2-oy9-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy9-ay1 aat 0.0000 95.6000 103.0000 """ """ dihedral_coeff oy4-ay2-oy9-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0128 """ """ dihedral_coeff oy4-ay2-oy9-ay1 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy4-ay2-oy9-ay1 bb13 0.0000 2.0212 2.0128 """ """ dihedral_coeff oy4-ay2-oy9-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy9-ay2-oy4)) """ then """ dihedral_coeff ay1-oy9-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy4 aat 0.0000 95.6000 103.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay1-oy9-ay2-oy4 bb13 0.0000 2.0212 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 103.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy9-ay1)) """ then """ dihedral_coeff oy7-ay2-oy9-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy9-ay1 aat 0.0000 92.7000 103.0000 """ """ dihedral_coeff oy7-ay2-oy9-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0128 """ """ dihedral_coeff oy7-ay2-oy9-ay1 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy7-ay2-oy9-ay1 bb13 0.0000 2.0412 2.0128 """ """ dihedral_coeff oy7-ay2-oy9-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy9-ay2-oy7)) """ then """ dihedral_coeff ay1-oy9-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy7 aat 0.0000 92.7000 103.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay1-oy9-ay2-oy7 bb13 0.0000 2.0412 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 103.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy5-sy2)) """ then """ dihedral_coeff oy7-ay2-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy5-sy2 aat 0.0000 98.2000 127.2000 """ """ dihedral_coeff oy7-ay2-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy7-ay2-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy7-ay2-oy5-sy2 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy7-ay2-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay2-oy7)) """ then """ dihedral_coeff sy2-oy5-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay2-oy7 aat 0.0000 98.2000 127.2000 """ """ dihedral_coeff sy2-oy5-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy5-ay2-oy7 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy5-sy2)) """ then """ dihedral_coeff oy8-ay2-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy5-sy2 aat 0.0000 78.4000 127.2000 """ """ dihedral_coeff oy8-ay2-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7304 """ """ dihedral_coeff oy8-ay2-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy8-ay2-oy5-sy2 bb13 0.0000 2.0234 1.7304 """ """ dihedral_coeff oy8-ay2-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay2-oy8)) """ then """ dihedral_coeff sy2-oy5-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay2-oy8 aat 0.0000 78.4000 127.2000 """ """ dihedral_coeff sy2-oy5-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy5-ay2-oy8 bb13 0.0000 2.0234 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.2000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy5-sy2)) """ then """ dihedral_coeff oy9-ay2-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy5-sy2 aat 0.0000 167.3000 127.2000 """ """ dihedral_coeff oy9-ay2-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy9-ay2-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy9-ay2-oy5-sy2 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy9-ay2-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay2-oy9)) """ then """ dihedral_coeff sy2-oy5-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay2-oy9 aat 0.0000 167.3000 127.2000 """ """ dihedral_coeff sy2-oy5-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy5-ay2-oy9 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 127.2000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy5-sy2)) """ then """ dihedral_coeff oy4-ay2-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy5-sy2 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff oy4-ay2-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy4-ay2-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy4-ay2-oy5-sy2 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy4-ay2-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay2-oy4)) """ then """ dihedral_coeff sy2-oy5-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay2-oy4 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff sy2-oy5-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy5-ay2-oy4 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy5-sy2)) """ then """ dihedral_coeff oy6-ay2-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy5-sy2 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff oy6-ay2-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy6-ay2-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy6-ay2-oy5-sy2 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy6-ay2-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay2-oy6)) """ then """ dihedral_coeff sy2-oy5-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay2-oy6 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff sy2-oy5-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy5-ay2-oy6 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy4-sy1)) """ then """ dihedral_coeff oy7-ay2-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy4-sy1 aat 0.0000 78.4000 123.7000 """ """ dihedral_coeff oy7-ay2-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7315 """ """ dihedral_coeff oy7-ay2-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy7-ay2-oy4-sy1 bb13 0.0000 2.0412 1.7315 """ """ dihedral_coeff oy7-ay2-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay2-oy7)) """ then """ dihedral_coeff sy1-oy4-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay2-oy7 aat 0.0000 78.4000 123.7000 """ """ dihedral_coeff sy1-oy4-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy4-ay2-oy7 bb13 0.0000 2.0412 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.7000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy4-sy1)) """ then """ dihedral_coeff oy8-ay2-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy4-sy1 aat 0.0000 166.7000 123.7000 """ """ dihedral_coeff oy8-ay2-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy8-ay2-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy8-ay2-oy4-sy1 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy8-ay2-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay2-oy8)) """ then """ dihedral_coeff sy1-oy4-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay2-oy8 aat 0.0000 166.7000 123.7000 """ """ dihedral_coeff sy1-oy4-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy4-ay2-oy8 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.7000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy4-sy1)) """ then """ dihedral_coeff oy9-ay2-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy4-sy1 aat 0.0000 95.6000 123.7000 """ """ dihedral_coeff oy9-ay2-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy9-ay2-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy9-ay2-oy4-sy1 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy9-ay2-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay2-oy9)) """ then """ dihedral_coeff sy1-oy4-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay2-oy9 aat 0.0000 95.6000 123.7000 """ """ dihedral_coeff sy1-oy4-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy4-ay2-oy9 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 123.7000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy4-sy1)) """ then """ dihedral_coeff oy5-ay2-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy4-sy1 aat 0.0000 92.9000 123.7000 """ """ dihedral_coeff oy5-ay2-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy5-ay2-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy5-ay2-oy4-sy1 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy5-ay2-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay2-oy5)) """ then """ dihedral_coeff sy1-oy4-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay2-oy5 aat 0.0000 92.9000 123.7000 """ """ dihedral_coeff sy1-oy4-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy4-ay2-oy5 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 123.7000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy4-sy1)) """ then """ dihedral_coeff oy6-ay2-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy4-sy1 aat 0.0000 94.7000 123.7000 """ """ dihedral_coeff oy6-ay2-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy6-ay2-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy6-ay2-oy4-sy1 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy6-ay2-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay2-oy6)) """ then """ dihedral_coeff sy1-oy4-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay2-oy6 aat 0.0000 94.7000 123.7000 """ """ dihedral_coeff sy1-oy4-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy4-ay2-oy6 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 123.7000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy6-hoy)) """ then """ dihedral_coeff oy7-ay2-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy6-hoy aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff oy7-ay2-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy7-ay2-oy6-hoy bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay2-oy7)) """ then """ dihedral_coeff hoy-oy6-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy7 aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy6-ay2-oy7 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy6-ay1)) """ then """ dihedral_coeff oy7-ay2-oy6-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy6-ay1 aat 0.0000 167.1000 103.0000 """ """ dihedral_coeff oy7-ay2-oy6-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0170 """ """ dihedral_coeff oy7-ay2-oy6-ay1 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy7-ay2-oy6-ay1 bb13 0.0000 2.0412 2.0170 """ """ dihedral_coeff oy7-ay2-oy6-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy6-ay2-oy7)) """ then """ dihedral_coeff ay1-oy6-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy7 aat 0.0000 167.1000 103.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay1-oy6-ay2-oy7 bb13 0.0000 2.0412 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 103.0000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy6-hoy)) """ then """ dihedral_coeff oy8-ay2-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy6-hoy aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff oy8-ay2-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy8-ay2-oy6-hoy bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay2-oy8)) """ then """ dihedral_coeff hoy-oy6-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy8 aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy6-ay2-oy8 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy6-hoy)) """ then """ dihedral_coeff oy9-ay2-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy6-hoy aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy9-ay2-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy9-ay2-oy6-hoy bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay2-oy9)) """ then """ dihedral_coeff hoy-oy6-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy9 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy6-ay2-oy9 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy6-hoy)) """ then """ dihedral_coeff oy5-ay2-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy6-hoy aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy5-ay2-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy5-ay2-oy6-hoy bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay2-oy5)) """ then """ dihedral_coeff hoy-oy6-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy5 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy6-ay2-oy5 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy6-hoy)) """ then """ dihedral_coeff oy4-ay2-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy6-hoy aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff oy4-ay2-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy4-ay2-oy6-hoy bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay2-oy4)) """ then """ dihedral_coeff hoy-oy6-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy4 aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy6-ay2-oy4 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy6-ay1)) """ then """ dihedral_coeff oy4-ay2-oy6-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy6-ay1 aat 0.0000 94.7000 103.0000 """ """ dihedral_coeff oy4-ay2-oy6-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0170 """ """ dihedral_coeff oy4-ay2-oy6-ay1 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy4-ay2-oy6-ay1 bb13 0.0000 2.0212 2.0170 """ """ dihedral_coeff oy4-ay2-oy6-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy6-ay2-oy4)) """ then """ dihedral_coeff ay1-oy6-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy4 aat 0.0000 94.7000 103.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay1-oy6-ay2-oy4 bb13 0.0000 2.0212 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 103.0000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy4-ay1)) """ then """ dihedral_coeff oy2-sy1-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy4-ay1 aat 0.0000 112.5000 127.5000 """ """ dihedral_coeff oy2-sy1-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0412 """ """ dihedral_coeff oy2-sy1-oy4-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy2-sy1-oy4-ay1 bb13 0.0000 1.7167 2.0412 """ """ dihedral_coeff oy2-sy1-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 127.5000 """ if """ $(is_typelabel(dihedral,ay1-oy4-sy1-oy2)) """ then """ dihedral_coeff ay1-oy4-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-sy1-oy2 aat 0.0000 112.5000 127.5000 """ """ dihedral_coeff ay1-oy4-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy4-sy1-oy2 bb13 0.0000 1.7167 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 127.5000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy4-ay1)) """ then """ dihedral_coeff oy3-sy1-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy4-ay1 aat 0.0000 110.3000 127.5000 """ """ dihedral_coeff oy3-sy1-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0412 """ """ dihedral_coeff oy3-sy1-oy4-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy3-sy1-oy4-ay1 bb13 0.0000 1.7430 2.0412 """ """ dihedral_coeff oy3-sy1-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 127.5000 """ if """ $(is_typelabel(dihedral,ay1-oy4-sy1-oy3)) """ then """ dihedral_coeff ay1-oy4-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-sy1-oy3 aat 0.0000 110.3000 127.5000 """ """ dihedral_coeff ay1-oy4-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy4-sy1-oy3 bb13 0.0000 1.7430 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 127.5000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy4-ay1)) """ then """ dihedral_coeff oc24-sy1-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy4-ay1 aat 0.0000 109.5000 127.5000 """ """ dihedral_coeff oc24-sy1-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0412 """ """ dihedral_coeff oc24-sy1-oy4-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oc24-sy1-oy4-ay1 bb13 0.0000 1.6800 2.0412 """ """ dihedral_coeff oc24-sy1-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.5000 """ if """ $(is_typelabel(dihedral,ay1-oy4-sy1-oc24)) """ then """ dihedral_coeff ay1-oy4-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-sy1-oc24 aat 0.0000 109.5000 127.5000 """ """ dihedral_coeff ay1-oy4-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy4-sy1-oc24 bb13 0.0000 1.6800 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.5000 """ if """ $(is_typelabel(dihedral,oy4-sy1-oy2-sy2)) """ then """ dihedral_coeff oy4-sy1-oy2-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-sy1-oy2-sy2 aat 0.0000 112.5000 139.9000 """ """ dihedral_coeff oy4-sy1-oy2-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy4-sy1-oy2-sy2 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff oy4-sy1-oy2-sy2 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy4-sy1-oy2-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 139.9000 """ if """ $(is_typelabel(dihedral,sy2-oy2-sy1-oy4)) """ then """ dihedral_coeff sy2-oy2-sy1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy2-sy1-oy4 aat 0.0000 112.5000 139.9000 """ """ dihedral_coeff sy2-oy2-sy1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy4 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff sy2-oy2-sy1-oy4 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 139.9000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy2-sy2)) """ then """ dihedral_coeff oy3-sy1-oy2-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy2-sy2 aat 0.0000 106.7000 139.9000 """ """ dihedral_coeff oy3-sy1-oy2-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 1.7230 """ """ dihedral_coeff oy3-sy1-oy2-sy2 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff oy3-sy1-oy2-sy2 bb13 0.0000 1.7430 1.7230 """ """ dihedral_coeff oy3-sy1-oy2-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106.7000 139.9000 """ if """ $(is_typelabel(dihedral,sy2-oy2-sy1-oy3)) """ then """ dihedral_coeff sy2-oy2-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy2-sy1-oy3 aat 0.0000 106.7000 139.9000 """ """ dihedral_coeff sy2-oy2-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff sy2-oy2-sy1-oy3 bb13 0.0000 1.7430 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106.7000 139.9000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy2-sy2)) """ then """ dihedral_coeff oc24-sy1-oy2-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy2-sy2 aat 0.0000 109.5000 139.9000 """ """ dihedral_coeff oc24-sy1-oy2-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7230 """ """ dihedral_coeff oc24-sy1-oy2-sy2 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff oc24-sy1-oy2-sy2 bb13 0.0000 1.6800 1.7230 """ """ dihedral_coeff oc24-sy1-oy2-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 139.9000 """ if """ $(is_typelabel(dihedral,sy2-oy2-sy1-oc24)) """ then """ dihedral_coeff sy2-oy2-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy2-sy1-oc24 aat 0.0000 109.5000 139.9000 """ """ dihedral_coeff sy2-oy2-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff sy2-oy2-sy1-oc24 bb13 0.0000 1.6800 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 139.9000 """ if """ $(is_typelabel(dihedral,oy4-sy1-oy3-sy2)) """ then """ dihedral_coeff oy4-sy1-oy3-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-sy1-oy3-sy2 aat 0.0000 110.3000 128.2000 """ """ dihedral_coeff oy4-sy1-oy3-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy4-sy1-oy3-sy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff oy4-sy1-oy3-sy2 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy4-sy1-oy3-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 128.2000 """ if """ $(is_typelabel(dihedral,sy2-oy3-sy1-oy4)) """ then """ dihedral_coeff sy2-oy3-sy1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy3-sy1-oy4 aat 0.0000 110.3000 128.2000 """ """ dihedral_coeff sy2-oy3-sy1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy4 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff sy2-oy3-sy1-oy4 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 128.2000 """ if """ $(is_typelabel(dihedral,oy4-sy1-oc24-hoy)) """ then """ dihedral_coeff oy4-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy4-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 0.9450 """ """ dihedral_coeff oy4-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy4-sy1-oc24-hoy bb13 0.0000 1.7315 0.9450 """ """ dihedral_coeff oy4-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oy4)) """ then """ dihedral_coeff hoy-oc24-sy1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy4 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy4 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oy4 bb13 0.0000 1.7315 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oc24-hoy)) """ then """ dihedral_coeff oy2-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy2-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 0.9450 """ """ dihedral_coeff oy2-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy2-sy1-oc24-hoy bb13 0.0000 1.7167 0.9450 """ """ dihedral_coeff oy2-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oy2)) """ then """ dihedral_coeff hoy-oc24-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy2 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oy2 bb13 0.0000 1.7167 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy5-ay2)) """ then """ dihedral_coeff oy1-sy2-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy5-ay2 aat 0.0000 110.2000 127.2000 """ """ dihedral_coeff oy1-sy2-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0433 """ """ dihedral_coeff oy1-sy2-oy5-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy1-sy2-oy5-ay2 bb13 0.0000 1.7283 2.0433 """ """ dihedral_coeff oy1-sy2-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 127.2000 """ if """ $(is_typelabel(dihedral,ay2-oy5-sy2-oy1)) """ then """ dihedral_coeff ay2-oy5-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-sy2-oy1 aat 0.0000 110.2000 127.2000 """ """ dihedral_coeff ay2-oy5-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy5-sy2-oy1 bb13 0.0000 1.7283 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy5-ay1)) """ then """ dihedral_coeff oy1-sy2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy5-ay1 aat 0.0000 110.2000 123.8000 """ """ dihedral_coeff oy1-sy2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0234 """ """ dihedral_coeff oy1-sy2-oy5-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy1-sy2-oy5-ay1 bb13 0.0000 1.7283 2.0234 """ """ dihedral_coeff oy1-sy2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 123.8000 """ if """ $(is_typelabel(dihedral,ay1-oy5-sy2-oy1)) """ then """ dihedral_coeff ay1-oy5-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-sy2-oy1 aat 0.0000 110.2000 123.8000 """ """ dihedral_coeff ay1-oy5-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy5-sy2-oy1 bb13 0.0000 1.7283 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 123.8000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy5-ay2)) """ then """ dihedral_coeff oy3-sy2-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy5-ay2 aat 0.0000 110.4000 127.2000 """ """ dihedral_coeff oy3-sy2-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy3-sy2-oy5-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy3-sy2-oy5-ay2 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy3-sy2-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 127.2000 """ if """ $(is_typelabel(dihedral,ay2-oy5-sy2-oy3)) """ then """ dihedral_coeff ay2-oy5-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-sy2-oy3 aat 0.0000 110.4000 127.2000 """ """ dihedral_coeff ay2-oy5-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy5-sy2-oy3 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 127.2000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy5-ay1)) """ then """ dihedral_coeff oy3-sy2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy5-ay1 aat 0.0000 110.4000 123.8000 """ """ dihedral_coeff oy3-sy2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy3-sy2-oy5-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy3-sy2-oy5-ay1 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy3-sy2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 123.8000 """ if """ $(is_typelabel(dihedral,ay1-oy5-sy2-oy3)) """ then """ dihedral_coeff ay1-oy5-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-sy2-oy3 aat 0.0000 110.4000 123.8000 """ """ dihedral_coeff ay1-oy5-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy5-sy2-oy3 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 123.8000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy5-ay2)) """ then """ dihedral_coeff oy2-sy2-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy5-ay2 aat 0.0000 112.2000 127.2000 """ """ dihedral_coeff oy2-sy2-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy2-sy2-oy5-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy2-sy2-oy5-ay2 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy2-sy2-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 127.2000 """ if """ $(is_typelabel(dihedral,ay2-oy5-sy2-oy2)) """ then """ dihedral_coeff ay2-oy5-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-sy2-oy2 aat 0.0000 112.2000 127.2000 """ """ dihedral_coeff ay2-oy5-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy5-sy2-oy2 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy5-ay1)) """ then """ dihedral_coeff oy2-sy2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy5-ay1 aat 0.0000 112.2000 123.8000 """ """ dihedral_coeff oy2-sy2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy2-sy2-oy5-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy2-sy2-oy5-ay1 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy2-sy2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 123.8000 """ if """ $(is_typelabel(dihedral,ay1-oy5-sy2-oy2)) """ then """ dihedral_coeff ay1-oy5-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-sy2-oy2 aat 0.0000 112.2000 123.8000 """ """ dihedral_coeff ay1-oy5-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy5-sy2-oy2 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 123.8000 """ if """ $(is_typelabel(dihedral,oy5-sy2-oy1-sy1)) """ then """ dihedral_coeff oy5-sy2-oy1-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-sy2-oy1-sy1 aat 0.0000 110.2000 128.8000 """ """ dihedral_coeff oy5-sy2-oy1-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7262 """ """ dihedral_coeff oy5-sy2-oy1-sy1 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff oy5-sy2-oy1-sy1 bb13 0.0000 1.7304 1.7262 """ """ dihedral_coeff oy5-sy2-oy1-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 128.8000 """ if """ $(is_typelabel(dihedral,sy1-oy1-sy2-oy5)) """ then """ dihedral_coeff sy1-oy1-sy2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy1-sy2-oy5 aat 0.0000 110.2000 128.8000 """ """ dihedral_coeff sy1-oy1-sy2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy5 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff sy1-oy1-sy2-oy5 bb13 0.0000 1.7304 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 128.8000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy1-sy1)) """ then """ dihedral_coeff oy2-sy2-oy1-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy1-sy1 aat 0.0000 107.0000 128.8000 """ """ dihedral_coeff oy2-sy2-oy1-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7262 """ """ dihedral_coeff oy2-sy2-oy1-sy1 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff oy2-sy2-oy1-sy1 bb13 0.0000 1.7230 1.7262 """ """ dihedral_coeff oy2-sy2-oy1-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.8000 """ if """ $(is_typelabel(dihedral,sy1-oy1-sy2-oy2)) """ then """ dihedral_coeff sy1-oy1-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy1-sy2-oy2 aat 0.0000 107.0000 128.8000 """ """ dihedral_coeff sy1-oy1-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff sy1-oy1-sy2-oy2 bb13 0.0000 1.7230 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.8000 """ if """ $(is_typelabel(dihedral,oy5-sy2-oy3-sy1)) """ then """ dihedral_coeff oy5-sy2-oy3-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-sy2-oy3-sy1 aat 0.0000 110.4000 128.2000 """ """ dihedral_coeff oy5-sy2-oy3-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7430 """ """ dihedral_coeff oy5-sy2-oy3-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy5-sy2-oy3-sy1 bb13 0.0000 1.7304 1.7430 """ """ dihedral_coeff oy5-sy2-oy3-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 128.2000 """ if """ $(is_typelabel(dihedral,sy1-oy3-sy2-oy5)) """ then """ dihedral_coeff sy1-oy3-sy2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy3-sy2-oy5 aat 0.0000 110.4000 128.2000 """ """ dihedral_coeff sy1-oy3-sy2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy5 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy3-sy2-oy5 bb13 0.0000 1.7304 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 128.2000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy3-sy1)) """ then """ dihedral_coeff oy2-sy2-oy3-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy3-sy1 aat 0.0000 109.6000 128.2000 """ """ dihedral_coeff oy2-sy2-oy3-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7430 """ """ dihedral_coeff oy2-sy2-oy3-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy2-sy2-oy3-sy1 bb13 0.0000 1.7230 1.7430 """ """ dihedral_coeff oy2-sy2-oy3-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.6000 128.2000 """ if """ $(is_typelabel(dihedral,sy1-oy3-sy2-oy2)) """ then """ dihedral_coeff sy1-oy3-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy3-sy2-oy2 aat 0.0000 109.6000 128.2000 """ """ dihedral_coeff sy1-oy3-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy3-sy2-oy2 bb13 0.0000 1.7230 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.6000 128.2000 """ if """ $(is_typelabel(dihedral,oy5-sy2-oy2-sy1)) """ then """ dihedral_coeff oy5-sy2-oy2-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-sy2-oy2-sy1 aat 0.0000 112.2000 139.9000 """ """ dihedral_coeff oy5-sy2-oy2-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7167 """ """ dihedral_coeff oy5-sy2-oy2-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy5-sy2-oy2-sy1 bb13 0.0000 1.7304 1.7167 """ """ dihedral_coeff oy5-sy2-oy2-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 139.9000 """ if """ $(is_typelabel(dihedral,sy1-oy2-sy2-oy5)) """ then """ dihedral_coeff sy1-oy2-sy2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy2-sy2-oy5 aat 0.0000 112.2000 139.9000 """ """ dihedral_coeff sy1-oy2-sy2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy5 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy2-sy2-oy5 bb13 0.0000 1.7304 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 139.9000 """ if """ $(is_typelabel(dihedral,oy4-sy1-oy1-sy2)) """ then """ dihedral_coeff oy4-sy1-oy1-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-sy1-oy1-sy2 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff oy4-sy1-oy1-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7283 """ """ dihedral_coeff oy4-sy1-oy1-sy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff oy4-sy1-oy1-sy2 bb13 0.0000 1.7315 1.7283 """ """ dihedral_coeff oy4-sy1-oy1-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,sy2-oy1-sy1-oy4)) """ then """ dihedral_coeff sy2-oy1-sy1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy1-sy1-oy4 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff sy2-oy1-sy1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy4 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff sy2-oy1-sy1-oy4 bb13 0.0000 1.7315 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy5-sy2)) """ then """ dihedral_coeff oy6-ay1-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy5-sy2 aat 0.0000 94.8000 123.8000 """ """ dihedral_coeff oy6-ay1-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy6-ay1-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy6-ay1-oy5-sy2 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy6-ay1-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay1-oy6)) """ then """ dihedral_coeff sy2-oy5-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay1-oy6 aat 0.0000 94.8000 123.8000 """ """ dihedral_coeff sy2-oy5-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy5-ay1-oy6 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy5-sy2)) """ then """ dihedral_coeff oy7-ay1-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy5-sy2 aat 0.0000 166.7000 123.8000 """ """ dihedral_coeff oy7-ay1-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy7-ay1-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy7-ay1-oy5-sy2 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy7-ay1-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay1-oy7)) """ then """ dihedral_coeff sy2-oy5-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay1-oy7 aat 0.0000 166.7000 123.8000 """ """ dihedral_coeff sy2-oy5-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy5-ay1-oy7 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.8000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy6-hoy)) """ then """ dihedral_coeff oy9-ay1-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy6-hoy aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy9-ay1-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy9-ay1-oy6-hoy bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay1-oy9)) """ then """ dihedral_coeff hoy-oy6-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy9 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy6-ay1-oy9 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy6-hoy)) """ then """ dihedral_coeff oy5-ay1-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy6-hoy aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff oy5-ay1-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy5-ay1-oy6-hoy bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay1-oy5)) """ then """ dihedral_coeff hoy-oy6-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy5 aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy6-ay1-oy5 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy6-hoy)) """ then """ dihedral_coeff oy8-ay1-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy6-hoy aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff oy8-ay1-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy8-ay1-oy6-hoy bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay1-oy8)) """ then """ dihedral_coeff hoy-oy6-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy8 aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy6-ay1-oy8 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy6-hoy)) """ then """ dihedral_coeff oy4-ay1-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy6-hoy aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff oy4-ay1-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy4-ay1-oy6-hoy bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay1-oy4)) """ then """ dihedral_coeff hoy-oy6-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy4 aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy6-ay1-oy4 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy6-hoy)) """ then """ dihedral_coeff oy7-ay1-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy6-hoy aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff oy7-ay1-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy7-ay1-oy6-hoy bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay1-oy7)) """ then """ dihedral_coeff hoy-oy6-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy7 aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy6-ay1-oy7 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy4-ay2)) """ then """ dihedral_coeff oy9-ay1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy4-ay2 aat 0.0000 167.1000 101.6000 """ """ dihedral_coeff oy9-ay1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0212 """ """ dihedral_coeff oy9-ay1-oy4-ay2 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy9-ay1-oy4-ay2 bb13 0.0000 2.0128 2.0212 """ """ dihedral_coeff oy9-ay1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy4-ay1-oy9)) """ then """ dihedral_coeff ay2-oy4-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-ay1-oy9 aat 0.0000 167.1000 101.6000 """ """ dihedral_coeff ay2-oy4-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay2-oy4-ay1-oy9 bb13 0.0000 2.0128 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy4-ay2)) """ then """ dihedral_coeff oy5-ay1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy4-ay2 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff oy5-ay1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0212 """ """ dihedral_coeff oy5-ay1-oy4-ay2 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy5-ay1-oy4-ay2 bb13 0.0000 2.0234 2.0212 """ """ dihedral_coeff oy5-ay1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy4-ay1-oy5)) """ then """ dihedral_coeff ay2-oy4-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-ay1-oy5 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff ay2-oy4-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay2-oy4-ay1-oy5 bb13 0.0000 2.0234 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy4-ay2)) """ then """ dihedral_coeff oy6-ay1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy4-ay2 aat 0.0000 92.7000 101.6000 """ """ dihedral_coeff oy6-ay1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0212 """ """ dihedral_coeff oy6-ay1-oy4-ay2 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy6-ay1-oy4-ay2 bb13 0.0000 2.0170 2.0212 """ """ dihedral_coeff oy6-ay1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy4-ay1-oy6)) """ then """ dihedral_coeff ay2-oy4-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-ay1-oy6 aat 0.0000 92.7000 101.6000 """ """ dihedral_coeff ay2-oy4-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay2-oy4-ay1-oy6 bb13 0.0000 2.0170 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy4-sy1)) """ then """ dihedral_coeff oy6-ay1-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy4-sy1 aat 0.0000 92.7000 127.5000 """ """ dihedral_coeff oy6-ay1-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy6-ay1-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy6-ay1-oy4-sy1 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy6-ay1-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay1-oy6)) """ then """ dihedral_coeff sy1-oy4-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay1-oy6 aat 0.0000 92.7000 127.5000 """ """ dihedral_coeff sy1-oy4-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy4-ay1-oy6 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 127.5000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy4-ay2)) """ then """ dihedral_coeff oy8-ay1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy4-ay2 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff oy8-ay1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0212 """ """ dihedral_coeff oy8-ay1-oy4-ay2 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy8-ay1-oy4-ay2 bb13 0.0000 2.0433 2.0212 """ """ dihedral_coeff oy8-ay1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy4-ay1-oy8)) """ then """ dihedral_coeff ay2-oy4-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-ay1-oy8 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff ay2-oy4-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay2-oy4-ay1-oy8 bb13 0.0000 2.0433 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy4-sy1)) """ then """ dihedral_coeff oy7-ay1-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy4-sy1 aat 0.0000 78.4000 127.5000 """ """ dihedral_coeff oy7-ay1-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7315 """ """ dihedral_coeff oy7-ay1-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy7-ay1-oy4-sy1 bb13 0.0000 2.0212 1.7315 """ """ dihedral_coeff oy7-ay1-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay1-oy7)) """ then """ dihedral_coeff sy1-oy4-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay1-oy7 aat 0.0000 78.4000 127.5000 """ """ dihedral_coeff sy1-oy4-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy4-ay1-oy7 bb13 0.0000 2.0212 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.5000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy7-ay2)) """ then """ dihedral_coeff oy9-ay1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy7-ay2 aat 0.0000 94.7000 101.6000 """ """ dihedral_coeff oy9-ay1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0412 """ """ dihedral_coeff oy9-ay1-oy7-ay2 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy9-ay1-oy7-ay2 bb13 0.0000 2.0128 2.0412 """ """ dihedral_coeff oy9-ay1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy7-ay1-oy9)) """ then """ dihedral_coeff ay2-oy7-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-ay1-oy9 aat 0.0000 94.7000 101.6000 """ """ dihedral_coeff ay2-oy7-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay2-oy7-ay1-oy9 bb13 0.0000 2.0128 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy4-ay2)) """ then """ dihedral_coeff oy1-sy1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy4-ay2 aat 0.0000 110.0000 123.7000 """ """ dihedral_coeff oy1-sy1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0212 """ """ dihedral_coeff oy1-sy1-oy4-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy1-sy1-oy4-ay2 bb13 0.0000 1.7262 2.0212 """ """ dihedral_coeff oy1-sy1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 123.7000 """ if """ $(is_typelabel(dihedral,ay2-oy4-sy1-oy1)) """ then """ dihedral_coeff ay2-oy4-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-sy1-oy1 aat 0.0000 110.0000 123.7000 """ """ dihedral_coeff ay2-oy4-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy4-sy1-oy1 bb13 0.0000 1.7262 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 123.7000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy4-ay2)) """ then """ dihedral_coeff oy2-sy1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy4-ay2 aat 0.0000 112.5000 123.7000 """ """ dihedral_coeff oy2-sy1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0212 """ """ dihedral_coeff oy2-sy1-oy4-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy2-sy1-oy4-ay2 bb13 0.0000 1.7167 2.0212 """ """ dihedral_coeff oy2-sy1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 123.7000 """ if """ $(is_typelabel(dihedral,ay2-oy4-sy1-oy2)) """ then """ dihedral_coeff ay2-oy4-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-sy1-oy2 aat 0.0000 112.5000 123.7000 """ """ dihedral_coeff ay2-oy4-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy4-sy1-oy2 bb13 0.0000 1.7167 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 123.7000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy4-ay2)) """ then """ dihedral_coeff oc24-sy1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy4-ay2 aat 0.0000 109.5000 123.7000 """ """ dihedral_coeff oc24-sy1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0212 """ """ dihedral_coeff oc24-sy1-oy4-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oc24-sy1-oy4-ay2 bb13 0.0000 1.6800 2.0212 """ """ dihedral_coeff oc24-sy1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.7000 """ if """ $(is_typelabel(dihedral,ay2-oy4-sy1-oc24)) """ then """ dihedral_coeff ay2-oy4-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-sy1-oc24 aat 0.0000 109.5000 123.7000 """ """ dihedral_coeff ay2-oy4-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy4-sy1-oc24 bb13 0.0000 1.6800 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.7000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy5-ay1)) """ then """ dihedral_coeff oc24-sy2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy5-ay1 aat 0.0000 109.5000 123.8000 """ """ dihedral_coeff oc24-sy2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0234 """ """ dihedral_coeff oc24-sy2-oy5-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oc24-sy2-oy5-ay1 bb13 0.0000 1.6800 2.0234 """ """ dihedral_coeff oc24-sy2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.8000 """ if """ $(is_typelabel(dihedral,ay1-oy5-sy2-oc24)) """ then """ dihedral_coeff ay1-oy5-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-sy2-oc24 aat 0.0000 109.5000 123.8000 """ """ dihedral_coeff ay1-oy5-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy5-sy2-oc24 bb13 0.0000 1.6800 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.8000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy5-ay2)) """ then """ dihedral_coeff oc24-sy2-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy5-ay2 aat 0.0000 109.5000 127.2000 """ """ dihedral_coeff oc24-sy2-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0433 """ """ dihedral_coeff oc24-sy2-oy5-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oc24-sy2-oy5-ay2 bb13 0.0000 1.6800 2.0433 """ """ dihedral_coeff oc24-sy2-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.2000 """ if """ $(is_typelabel(dihedral,ay2-oy5-sy2-oc24)) """ then """ dihedral_coeff ay2-oy5-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-sy2-oc24 aat 0.0000 109.5000 127.2000 """ """ dihedral_coeff ay2-oy5-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy5-sy2-oc24 bb13 0.0000 1.6800 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.2000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy1-sy1)) """ then """ dihedral_coeff oc24-sy2-oy1-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy1-sy1 aat 0.0000 109.5000 128.8000 """ """ dihedral_coeff oc24-sy2-oy1-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7262 """ """ dihedral_coeff oc24-sy2-oy1-sy1 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff oc24-sy2-oy1-sy1 bb13 0.0000 1.6800 1.7262 """ """ dihedral_coeff oc24-sy2-oy1-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.8000 """ if """ $(is_typelabel(dihedral,sy1-oy1-sy2-oc24)) """ then """ dihedral_coeff sy1-oy1-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy1-sy2-oc24 aat 0.0000 109.5000 128.8000 """ """ dihedral_coeff sy1-oy1-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff sy1-oy1-sy2-oc24 bb13 0.0000 1.6800 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.8000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy3-sy1)) """ then """ dihedral_coeff oc24-sy2-oy3-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy3-sy1 aat 0.0000 109.5000 128.2000 """ """ dihedral_coeff oc24-sy2-oy3-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7430 """ """ dihedral_coeff oc24-sy2-oy3-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oc24-sy2-oy3-sy1 bb13 0.0000 1.6800 1.7430 """ """ dihedral_coeff oc24-sy2-oy3-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.2000 """ if """ $(is_typelabel(dihedral,sy1-oy3-sy2-oc24)) """ then """ dihedral_coeff sy1-oy3-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy3-sy2-oc24 aat 0.0000 109.5000 128.2000 """ """ dihedral_coeff sy1-oy3-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy3-sy2-oc24 bb13 0.0000 1.6800 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.2000 """ if """ $(is_typelabel(dihedral,oy5-sy2-oc24-hoy)) """ then """ dihedral_coeff oy5-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy5-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 0.9450 """ """ dihedral_coeff oy5-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy5-sy2-oc24-hoy bb13 0.0000 1.7304 0.9450 """ """ dihedral_coeff oy5-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oy5)) """ then """ dihedral_coeff hoy-oc24-sy2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy5 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy5 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oy5 bb13 0.0000 1.7304 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oc24-hoy)) """ then """ dihedral_coeff oy1-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy1-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 0.9450 """ """ dihedral_coeff oy1-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy1-sy2-oc24-hoy bb13 0.0000 1.7283 0.9450 """ """ dihedral_coeff oy1-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oy1)) """ then """ dihedral_coeff hoy-oc24-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy1 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oy1 bb13 0.0000 1.7283 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oc24-hoy)) """ then """ dihedral_coeff oy3-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy3-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 0.9450 """ """ dihedral_coeff oy3-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy3-sy2-oc24-hoy bb13 0.0000 1.7230 0.9450 """ """ dihedral_coeff oy3-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oy3)) """ then """ dihedral_coeff hoy-oc24-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy3 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oy3 bb13 0.0000 1.7230 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy4-ay1)) """ then """ dihedral_coeff oy1-sy1-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy4-ay1 aat 0.0000 110.0000 127.5000 """ """ dihedral_coeff oy1-sy1-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0412 """ """ dihedral_coeff oy1-sy1-oy4-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy1-sy1-oy4-ay1 bb13 0.0000 1.7262 2.0412 """ """ dihedral_coeff oy1-sy1-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 127.5000 """ if """ $(is_typelabel(dihedral,ay1-oy4-sy1-oy1)) """ then """ dihedral_coeff ay1-oy4-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-sy1-oy1 aat 0.0000 110.0000 127.5000 """ """ dihedral_coeff ay1-oy4-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy4-sy1-oy1 bb13 0.0000 1.7262 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 127.5000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy4-ay2)) """ then """ dihedral_coeff oy3-sy1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy4-ay2 aat 0.0000 110.3000 123.7000 """ """ dihedral_coeff oy3-sy1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0212 """ """ dihedral_coeff oy3-sy1-oy4-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy3-sy1-oy4-ay2 bb13 0.0000 1.7430 2.0212 """ """ dihedral_coeff oy3-sy1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 123.7000 """ if """ $(is_typelabel(dihedral,ay2-oy4-sy1-oy3)) """ then """ dihedral_coeff ay2-oy4-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-sy1-oy3 aat 0.0000 110.3000 123.7000 """ """ dihedral_coeff ay2-oy4-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy4-sy1-oy3 bb13 0.0000 1.7430 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 123.7000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oc24-hoy)) """ then """ dihedral_coeff oc24-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oc24-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 0.9450 """ """ dihedral_coeff oc24-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc24-sy1-oc24-hoy bb13 0.0000 1.6800 0.9450 """ """ dihedral_coeff oc24-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oc24)) """ then """ dihedral_coeff hoy-oc24-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oc24 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oc24 bb13 0.0000 1.6800 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hop-oap1-pap-oap1)) """ then """ dihedral_coeff hop-oap1-pap-oap1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hop-oap1-pap-oap1 aat 0.0000 115.0000 109.4700 """ """ dihedral_coeff hop-oap1-pap-oap1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9400 1.5700 """ """ dihedral_coeff hop-oap1-pap-oap1 mbt 0.0000 0.0000 0.0000 1.5700 """ """ dihedral_coeff hop-oap1-pap-oap1 bb13 0.0000 0.9400 1.5700 """ """ dihedral_coeff hop-oap1-pap-oap1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.4700 """ if """ $(is_typelabel(dihedral,oap1-pap-oap1-hop)) """ then """ dihedral_coeff oap1-pap-oap1-hop 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oap1-pap-oap1-hop aat 0.0000 115.0000 109.4700 """ """ dihedral_coeff oap1-pap-oap1-hop ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9400 1.5700 """ """ dihedral_coeff oap1-pap-oap1-hop mbt 0.0000 0.0000 0.0000 1.5700 """ """ dihedral_coeff oap1-pap-oap1-hop bb13 0.0000 0.9400 1.5700 """ """ dihedral_coeff oap1-pap-oap1-hop at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.4700 """ if """ $(is_typelabel(dihedral,oc12-sc2-oc12-sc3)) """ then """ dihedral_coeff oc12-sc2-oc12-sc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc12-sc2-oc12-sc3 aat 0.0000 100.2000 139.0000 """ """ dihedral_coeff oc12-sc2-oc12-sc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc3 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc3 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100.2000 139.0000 """ if """ $(is_typelabel(dihedral,sc3-oc12-sc2-oc12)) """ then """ dihedral_coeff sc3-oc12-sc2-oc12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc3-oc12-sc2-oc12 aat 0.0000 100.2000 139.0000 """ """ dihedral_coeff sc3-oc12-sc2-oc12 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc12 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc12 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc12 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100.2000 139.0000 """ if """ $(is_typelabel(dihedral,oc13-sc2-oc12-sc3)) """ then """ dihedral_coeff oc13-sc2-oc12-sc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc13-sc2-oc12-sc3 aat 0.0000 111.5000 139.0000 """ """ dihedral_coeff oc13-sc2-oc12-sc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6200 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc3 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc3 bb13 0.0000 1.6200 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 139.0000 """ if """ $(is_typelabel(dihedral,sc3-oc12-sc2-oc13)) """ then """ dihedral_coeff sc3-oc12-sc2-oc13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc3-oc12-sc2-oc13 aat 0.0000 111.5000 139.0000 """ """ dihedral_coeff sc3-oc12-sc2-oc13 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6200 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc13 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc13 bb13 0.0000 1.6200 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc13 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 139.0000 """ if """ $(is_typelabel(dihedral,oc12-sc2-oc12-sc2)) """ then """ dihedral_coeff oc12-sc2-oc12-sc2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc12-sc2-oc12-sc2 aat 0.0000 100.2000 144.0000 """ """ dihedral_coeff oc12-sc2-oc12-sc2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc2 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc2 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100.2000 144.0000 """ if """ $(is_typelabel(dihedral,sc2-oc12-sc2-oc12)) """ then """ dihedral_coeff sc2-oc12-sc2-oc12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc2-oc12-sc2-oc12 aat 0.0000 100.2000 144.0000 """ """ dihedral_coeff sc2-oc12-sc2-oc12 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc12 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc12 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc12 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100.2000 144.0000 """ if """ $(is_typelabel(dihedral,oc13-sc2-oc12-sc2)) """ then """ dihedral_coeff oc13-sc2-oc12-sc2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc13-sc2-oc12-sc2 aat 0.0000 111.5000 144.0000 """ """ dihedral_coeff oc13-sc2-oc12-sc2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6200 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc2 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc2 bb13 0.0000 1.6200 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 144.0000 """ if """ $(is_typelabel(dihedral,sc2-oc12-sc2-oc13)) """ then """ dihedral_coeff sc2-oc12-sc2-oc13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc2-oc12-sc2-oc13 aat 0.0000 111.5000 144.0000 """ """ dihedral_coeff sc2-oc12-sc2-oc13 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6200 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc13 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc13 bb13 0.0000 1.6200 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc13 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 144.0000 """ if """ $(is_typelabel(dihedral,oc14-sc3-oc12-sc2)) """ then """ dihedral_coeff oc14-sc3-oc12-sc2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc14-sc3-oc12-sc2 aat 0.0000 111.0000 139.0000 """ """ dihedral_coeff oc14-sc3-oc12-sc2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6880 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc2 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc2 bb13 0.0000 1.6880 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 139.0000 """ if """ $(is_typelabel(dihedral,sc2-oc12-sc3-oc14)) """ then """ dihedral_coeff sc2-oc12-sc3-oc14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc14 aat 0.0000 111.0000 139.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc14 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6880 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc14 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc14 bb13 0.0000 1.6880 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc14 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 139.0000 """ if """ $(is_typelabel(dihedral,oc22-sc3-oc12-sc2)) """ then """ dihedral_coeff oc22-sc3-oc12-sc2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc22-sc3-oc12-sc2 aat 0.0000 107.0000 139.0000 """ """ dihedral_coeff oc22-sc3-oc12-sc2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6300 1.6900 """ """ dihedral_coeff oc22-sc3-oc12-sc2 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc22-sc3-oc12-sc2 bb13 0.0000 1.6300 1.6900 """ """ dihedral_coeff oc22-sc3-oc12-sc2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.0000 """ if """ $(is_typelabel(dihedral,sc2-oc12-sc3-oc22)) """ then """ dihedral_coeff sc2-oc12-sc3-oc22 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc22 aat 0.0000 107.0000 139.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc22 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6300 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc22 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc22 bb13 0.0000 1.6300 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc22 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.0000 """ if """ $(is_typelabel(dihedral,oc12-sc3-oc14-hoy)) """ then """ dihedral_coeff oc12-sc3-oc14-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc12-sc3-oc14-hoy aat 0.0000 111.0000 125.0000 """ """ dihedral_coeff oc12-sc3-oc14-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 0.9450 """ """ dihedral_coeff oc12-sc3-oc14-hoy mbt 0.0000 0.0000 0.0000 1.6880 """ """ dihedral_coeff oc12-sc3-oc14-hoy bb13 0.0000 1.6900 0.9450 """ """ dihedral_coeff oc12-sc3-oc14-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 125.0000 """ if """ $(is_typelabel(dihedral,hoy-oc14-sc3-oc12)) """ then """ dihedral_coeff hoy-oc14-sc3-oc12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc14-sc3-oc12 aat 0.0000 111.0000 125.0000 """ """ dihedral_coeff hoy-oc14-sc3-oc12 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 0.9450 """ """ dihedral_coeff hoy-oc14-sc3-oc12 mbt 0.0000 0.0000 0.0000 1.6880 """ """ dihedral_coeff hoy-oc14-sc3-oc12 bb13 0.0000 1.6900 0.9450 """ """ dihedral_coeff hoy-oc14-sc3-oc12 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 125.0000 """ if """ $(is_typelabel(dihedral,oc22-sc3-oc14-hoy)) """ then """ dihedral_coeff oc22-sc3-oc14-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc22-sc3-oc14-hoy aat 0.0000 111.0000 125.0000 """ """ dihedral_coeff oc22-sc3-oc14-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6300 0.9450 """ """ dihedral_coeff oc22-sc3-oc14-hoy mbt 0.0000 0.0000 0.0000 1.6880 """ """ dihedral_coeff oc22-sc3-oc14-hoy bb13 0.0000 1.6300 0.9450 """ """ dihedral_coeff oc22-sc3-oc14-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 125.0000 """ if """ $(is_typelabel(dihedral,hoy-oc14-sc3-oc22)) """ then """ dihedral_coeff hoy-oc14-sc3-oc22 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc14-sc3-oc22 aat 0.0000 111.0000 125.0000 """ """ dihedral_coeff hoy-oc14-sc3-oc22 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6300 0.9450 """ """ dihedral_coeff hoy-oc14-sc3-oc22 mbt 0.0000 0.0000 0.0000 1.6880 """ """ dihedral_coeff hoy-oc14-sc3-oc22 bb13 0.0000 1.6300 0.9450 """ """ dihedral_coeff hoy-oc14-sc3-oc22 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 125.0000 """ if """ $(is_typelabel(dihedral,oc16-ac3-oc18-hoy)) """ then """ dihedral_coeff oc16-ac3-oc18-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc16-ac3-oc18-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc16-ac3-oc18-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc18-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc16-ac3-oc18-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc18-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc18-ac3-oc16)) """ then """ dihedral_coeff hoy-oc18-ac3-oc16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc16 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc16 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc16 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc18-ac3-oc16 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc16 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc21-ac3-oc18-hoy)) """ then """ dihedral_coeff oc21-ac3-oc18-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc21-ac3-oc18-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc21-ac3-oc18-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc18-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc21-ac3-oc18-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc18-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc18-ac3-oc21)) """ then """ dihedral_coeff hoy-oc18-ac3-oc21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc21 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc21 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc21 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc18-ac3-oc21 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc21 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc19-ac3-oc18-hoy)) """ then """ dihedral_coeff oc19-ac3-oc18-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc19-ac3-oc18-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc19-ac3-oc18-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc18-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc19-ac3-oc18-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc18-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc18-ac3-oc19)) """ then """ dihedral_coeff hoy-oc18-ac3-oc19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc19 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc19 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc19 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc18-ac3-oc19 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc19 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc17-ac3-oc18-hoy)) """ then """ dihedral_coeff oc17-ac3-oc18-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc17-ac3-oc18-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc17-ac3-oc18-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc18-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc17-ac3-oc18-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc18-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc18-ac3-oc17)) """ then """ dihedral_coeff hoy-oc18-ac3-oc17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc17 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc17 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc17 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc18-ac3-oc17 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc17 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc20-ac3-oc18-hoy)) """ then """ dihedral_coeff oc20-ac3-oc18-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc20-ac3-oc18-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc20-ac3-oc18-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc18-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc20-ac3-oc18-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc18-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc18-ac3-oc20)) """ then """ dihedral_coeff hoy-oc18-ac3-oc20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc20 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc20 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc20 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc18-ac3-oc20 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc20 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc18-ac3-oc16-hoy)) """ then """ dihedral_coeff oc18-ac3-oc16-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc18-ac3-oc16-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc18-ac3-oc16-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc16-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc18-ac3-oc16-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc16-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc16-ac3-oc18)) """ then """ dihedral_coeff hoy-oc16-ac3-oc18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc18 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc18 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc18 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc16-ac3-oc18 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc18 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc21-ac3-oc16-hoy)) """ then """ dihedral_coeff oc21-ac3-oc16-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc21-ac3-oc16-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc21-ac3-oc16-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc16-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc21-ac3-oc16-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc16-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc16-ac3-oc21)) """ then """ dihedral_coeff hoy-oc16-ac3-oc21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc21 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc21 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc21 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc16-ac3-oc21 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc21 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc19-ac3-oc16-hoy)) """ then """ dihedral_coeff oc19-ac3-oc16-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc19-ac3-oc16-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc19-ac3-oc16-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc16-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc19-ac3-oc16-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc16-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc16-ac3-oc19)) """ then """ dihedral_coeff hoy-oc16-ac3-oc19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc19 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc19 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc19 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc16-ac3-oc19 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc19 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc17-ac3-oc16-hoy)) """ then """ dihedral_coeff oc17-ac3-oc16-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc17-ac3-oc16-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc17-ac3-oc16-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc16-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc17-ac3-oc16-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc16-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc16-ac3-oc17)) """ then """ dihedral_coeff hoy-oc16-ac3-oc17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc17 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc17 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc17 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc16-ac3-oc17 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc17 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc20-ac3-oc16-hoy)) """ then """ dihedral_coeff oc20-ac3-oc16-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc20-ac3-oc16-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc20-ac3-oc16-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc16-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc20-ac3-oc16-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc16-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc16-ac3-oc20)) """ then """ dihedral_coeff hoy-oc16-ac3-oc20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc20 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc20 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc20 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc16-ac3-oc20 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc20 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc18-ac3-oc21-hoy)) """ then """ dihedral_coeff oc18-ac3-oc21-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc18-ac3-oc21-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc18-ac3-oc21-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc21-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc18-ac3-oc21-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc21-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc21-ac3-oc18)) """ then """ dihedral_coeff hoy-oc21-ac3-oc18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc18 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc18 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc18 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc21-ac3-oc18 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc18 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc16-ac3-oc21-hoy)) """ then """ dihedral_coeff oc16-ac3-oc21-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc16-ac3-oc21-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc16-ac3-oc21-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc21-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc16-ac3-oc21-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc21-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc21-ac3-oc16)) """ then """ dihedral_coeff hoy-oc21-ac3-oc16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc16 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc16 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc16 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc21-ac3-oc16 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc16 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc19-ac3-oc21-hoy)) """ then """ dihedral_coeff oc19-ac3-oc21-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc19-ac3-oc21-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc19-ac3-oc21-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc21-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc19-ac3-oc21-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc21-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc21-ac3-oc19)) """ then """ dihedral_coeff hoy-oc21-ac3-oc19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc19 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc19 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc19 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc21-ac3-oc19 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc19 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc17-ac3-oc21-hoy)) """ then """ dihedral_coeff oc17-ac3-oc21-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc17-ac3-oc21-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc17-ac3-oc21-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc21-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc17-ac3-oc21-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc21-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc21-ac3-oc17)) """ then """ dihedral_coeff hoy-oc21-ac3-oc17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc17 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc17 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc17 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc21-ac3-oc17 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc17 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc20-ac3-oc21-hoy)) """ then """ dihedral_coeff oc20-ac3-oc21-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc20-ac3-oc21-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc20-ac3-oc21-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc21-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc20-ac3-oc21-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc21-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc21-ac3-oc20)) """ then """ dihedral_coeff hoy-oc21-ac3-oc20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc20 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc20 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc20 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc21-ac3-oc20 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc20 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc18-ac3-oc19-hoy)) """ then """ dihedral_coeff oc18-ac3-oc19-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc18-ac3-oc19-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc18-ac3-oc19-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc19-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc18-ac3-oc19-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc19-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc19-ac3-oc18)) """ then """ dihedral_coeff hoy-oc19-ac3-oc18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc18 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc18 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc18 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc19-ac3-oc18 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc18 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc16-ac3-oc19-hoy)) """ then """ dihedral_coeff oc16-ac3-oc19-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc16-ac3-oc19-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc16-ac3-oc19-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc19-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc16-ac3-oc19-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc19-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc19-ac3-oc16)) """ then """ dihedral_coeff hoy-oc19-ac3-oc16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc16 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc16 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc16 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc19-ac3-oc16 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc16 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc21-ac3-oc19-hoy)) """ then """ dihedral_coeff oc21-ac3-oc19-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc21-ac3-oc19-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc21-ac3-oc19-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc19-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc21-ac3-oc19-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc19-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc19-ac3-oc21)) """ then """ dihedral_coeff hoy-oc19-ac3-oc21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc21 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc21 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc21 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc19-ac3-oc21 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc21 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc17-ac3-oc19-hoy)) """ then """ dihedral_coeff oc17-ac3-oc19-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc17-ac3-oc19-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc17-ac3-oc19-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc19-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc17-ac3-oc19-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc19-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc19-ac3-oc17)) """ then """ dihedral_coeff hoy-oc19-ac3-oc17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc17 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc17 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc17 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc19-ac3-oc17 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc17 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc20-ac3-oc19-hoy)) """ then """ dihedral_coeff oc20-ac3-oc19-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc20-ac3-oc19-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc20-ac3-oc19-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc19-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc20-ac3-oc19-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc19-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc19-ac3-oc20)) """ then """ dihedral_coeff hoy-oc19-ac3-oc20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc20 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc20 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc20 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc19-ac3-oc20 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc20 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc18-ac3-oc17-hoy)) """ then """ dihedral_coeff oc18-ac3-oc17-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc18-ac3-oc17-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc18-ac3-oc17-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc17-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc18-ac3-oc17-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc17-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc17-ac3-oc18)) """ then """ dihedral_coeff hoy-oc17-ac3-oc18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc18 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc18 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc18 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc17-ac3-oc18 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc18 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc16-ac3-oc17-hoy)) """ then """ dihedral_coeff oc16-ac3-oc17-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc16-ac3-oc17-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc16-ac3-oc17-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc17-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc16-ac3-oc17-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc17-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc17-ac3-oc16)) """ then """ dihedral_coeff hoy-oc17-ac3-oc16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc16 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc16 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc16 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc17-ac3-oc16 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc16 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc21-ac3-oc17-hoy)) """ then """ dihedral_coeff oc21-ac3-oc17-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc21-ac3-oc17-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc21-ac3-oc17-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc17-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc21-ac3-oc17-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc17-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc17-ac3-oc21)) """ then """ dihedral_coeff hoy-oc17-ac3-oc21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc21 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc21 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc21 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc17-ac3-oc21 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc21 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc19-ac3-oc17-hoy)) """ then """ dihedral_coeff oc19-ac3-oc17-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc19-ac3-oc17-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc19-ac3-oc17-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc17-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc19-ac3-oc17-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc17-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc17-ac3-oc19)) """ then """ dihedral_coeff hoy-oc17-ac3-oc19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc19 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc19 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc19 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc17-ac3-oc19 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc19 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc20-ac3-oc17-hoy)) """ then """ dihedral_coeff oc20-ac3-oc17-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc20-ac3-oc17-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc20-ac3-oc17-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc17-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc20-ac3-oc17-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc17-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc17-ac3-oc20)) """ then """ dihedral_coeff hoy-oc17-ac3-oc20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc20 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc20 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc20 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc17-ac3-oc20 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc20 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc18-ac3-oc20-hoy)) """ then """ dihedral_coeff oc18-ac3-oc20-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc18-ac3-oc20-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc18-ac3-oc20-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc20-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc18-ac3-oc20-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc20-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc20-ac3-oc18)) """ then """ dihedral_coeff hoy-oc20-ac3-oc18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc18 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc18 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc18 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc20-ac3-oc18 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc18 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc16-ac3-oc20-hoy)) """ then """ dihedral_coeff oc16-ac3-oc20-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc16-ac3-oc20-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc16-ac3-oc20-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc20-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc16-ac3-oc20-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc20-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc20-ac3-oc16)) """ then """ dihedral_coeff hoy-oc20-ac3-oc16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc16 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc16 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc16 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc20-ac3-oc16 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc16 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc21-ac3-oc20-hoy)) """ then """ dihedral_coeff oc21-ac3-oc20-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc21-ac3-oc20-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc21-ac3-oc20-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc20-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc21-ac3-oc20-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc20-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc20-ac3-oc21)) """ then """ dihedral_coeff hoy-oc20-ac3-oc21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc21 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc21 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc21 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc20-ac3-oc21 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc21 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc19-ac3-oc20-hoy)) """ then """ dihedral_coeff oc19-ac3-oc20-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc19-ac3-oc20-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc19-ac3-oc20-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc20-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc19-ac3-oc20-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc20-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc20-ac3-oc19)) """ then """ dihedral_coeff hoy-oc20-ac3-oc19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc19 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc19 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc19 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc20-ac3-oc19 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc19 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc17-ac3-oc20-hoy)) """ then """ dihedral_coeff oc17-ac3-oc20-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc17-ac3-oc20-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc17-ac3-oc20-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc20-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc17-ac3-oc20-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc20-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc20-ac3-oc17)) """ then """ dihedral_coeff hoy-oc20-ac3-oc17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc17 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc17 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc17 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc20-ac3-oc17 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc17 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc12-sc3-oc12-sc2)) """ then """ dihedral_coeff oc12-sc3-oc12-sc2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc12-sc3-oc12-sc2 aat 0.0000 107.0000 139.0000 """ """ dihedral_coeff oc12-sc3-oc12-sc2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc2 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc2 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.0000 """ if """ $(is_typelabel(dihedral,sc2-oc12-sc3-oc12)) """ then """ dihedral_coeff sc2-oc12-sc3-oc12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc12 aat 0.0000 107.0000 139.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc12 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc12 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc12 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc12 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.0000 """ if """ $(is_typelabel(dihedral,oc12-sc3-oc12-sc3)) """ then """ dihedral_coeff oc12-sc3-oc12-sc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc12-sc3-oc12-sc3 aat 0.0000 107.0000 174.5000 """ """ dihedral_coeff oc12-sc3-oc12-sc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc3 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc3 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 174.5000 """ if """ $(is_typelabel(dihedral,sc3-oc12-sc3-oc12)) """ then """ dihedral_coeff sc3-oc12-sc3-oc12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc3-oc12-sc3-oc12 aat 0.0000 107.0000 174.5000 """ """ dihedral_coeff sc3-oc12-sc3-oc12 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc12 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc12 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc12 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 174.5000 """ if """ $(is_typelabel(dihedral,oc14-sc3-oc12-sc3)) """ then """ dihedral_coeff oc14-sc3-oc12-sc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc14-sc3-oc12-sc3 aat 0.0000 111.0000 174.5000 """ """ dihedral_coeff oc14-sc3-oc12-sc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6880 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc3 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc3 bb13 0.0000 1.6880 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 174.5000 """ if """ $(is_typelabel(dihedral,sc3-oc12-sc3-oc14)) """ then """ dihedral_coeff sc3-oc12-sc3-oc14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc3-oc12-sc3-oc14 aat 0.0000 111.0000 174.5000 """ """ dihedral_coeff sc3-oc12-sc3-oc14 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6880 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc14 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc14 bb13 0.0000 1.6880 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc14 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 174.5000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc10-hoc)) """ then """ dihedral_coeff oc7-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc10-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc7)) """ then """ dihedral_coeff hoc-oc10-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc7 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc10-hoc)) """ then """ dihedral_coeff oc9-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc10-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc9)) """ then """ dihedral_coeff hoc-oc10-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc9 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc10-hoc)) """ then """ dihedral_coeff oc6-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc10-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc6)) """ then """ dihedral_coeff hoc-oc10-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc6 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc10-hoc)) """ then """ dihedral_coeff oc8-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc10-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc8)) """ then """ dihedral_coeff hoc-oc10-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc8 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc10-hoc)) """ then """ dihedral_coeff oc5-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc10-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc5)) """ then """ dihedral_coeff hoc-oc10-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc5 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc7-hoc)) """ then """ dihedral_coeff oc10-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc7-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc10)) """ then """ dihedral_coeff hoc-oc7-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc10 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc7-hoc)) """ then """ dihedral_coeff oc9-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc7-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc9)) """ then """ dihedral_coeff hoc-oc7-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc9 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc7-hoc)) """ then """ dihedral_coeff oc6-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc7-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc6)) """ then """ dihedral_coeff hoc-oc7-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc6 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc7-hoc)) """ then """ dihedral_coeff oc8-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc7-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc8)) """ then """ dihedral_coeff hoc-oc7-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc8 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc7-hoc)) """ then """ dihedral_coeff oc5-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc7-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc5)) """ then """ dihedral_coeff hoc-oc7-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc5 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc9-hoc)) """ then """ dihedral_coeff oc10-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc9-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc10)) """ then """ dihedral_coeff hoc-oc9-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc10 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc9-hoc)) """ then """ dihedral_coeff oc7-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc9-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc7)) """ then """ dihedral_coeff hoc-oc9-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc7 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc9-hoc)) """ then """ dihedral_coeff oc6-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc9-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc6)) """ then """ dihedral_coeff hoc-oc9-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc6 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc9-hoc)) """ then """ dihedral_coeff oc8-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc9-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc8)) """ then """ dihedral_coeff hoc-oc9-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc8 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc9-hoc)) """ then """ dihedral_coeff oc5-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc9-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc5)) """ then """ dihedral_coeff hoc-oc9-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc5 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc6-hoc)) """ then """ dihedral_coeff oc10-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc6-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc10)) """ then """ dihedral_coeff hoc-oc6-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc10 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc6-hoc)) """ then """ dihedral_coeff oc7-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc6-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc7)) """ then """ dihedral_coeff hoc-oc6-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc7 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc6-hoc)) """ then """ dihedral_coeff oc9-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc6-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc9)) """ then """ dihedral_coeff hoc-oc6-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc9 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc6-hoc)) """ then """ dihedral_coeff oc8-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc6-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc8)) """ then """ dihedral_coeff hoc-oc6-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc8 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc6-hoc)) """ then """ dihedral_coeff oc5-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc6-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc5)) """ then """ dihedral_coeff hoc-oc6-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc5 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc8-hoc)) """ then """ dihedral_coeff oc10-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc8-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc10)) """ then """ dihedral_coeff hoc-oc8-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc10 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc8-hoc)) """ then """ dihedral_coeff oc7-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc8-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc7)) """ then """ dihedral_coeff hoc-oc8-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc7 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc8-hoc)) """ then """ dihedral_coeff oc9-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc8-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc9)) """ then """ dihedral_coeff hoc-oc8-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc9 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc8-hoc)) """ then """ dihedral_coeff oc6-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc8-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc6)) """ then """ dihedral_coeff hoc-oc8-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc6 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc8-hoc)) """ then """ dihedral_coeff oc5-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc8-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc5)) """ then """ dihedral_coeff hoc-oc8-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc5 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc5-hoc)) """ then """ dihedral_coeff oc10-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc5-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc10)) """ then """ dihedral_coeff hoc-oc5-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc10 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc5-hoc)) """ then """ dihedral_coeff oc7-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc5-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc7)) """ then """ dihedral_coeff hoc-oc5-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc7 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc5-hoc)) """ then """ dihedral_coeff oc9-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc5-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc9)) """ then """ dihedral_coeff hoc-oc5-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc9 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc5-hoc)) """ then """ dihedral_coeff oc6-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc5-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc6)) """ then """ dihedral_coeff hoc-oc5-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc6 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc5-hoc)) """ then """ dihedral_coeff oc8-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc5-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc8)) """ then """ dihedral_coeff hoc-oc5-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc8 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sc4-oc23)) """ then """ dihedral_coeff hoy-oc24-sc4-oc23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sc4-oc23 aat 0.0000 115.0000 109.5000 """ """ dihedral_coeff hoy-oc24-sc4-oc23 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc23 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc23 bb13 0.0000 0.9450 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc23 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.5000 """ if """ $(is_typelabel(dihedral,oc23-sc4-oc24-hoy)) """ then """ dihedral_coeff oc23-sc4-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc23-sc4-oc24-hoy aat 0.0000 115.0000 109.5000 """ """ dihedral_coeff oc23-sc4-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 1.6800 """ """ dihedral_coeff oc23-sc4-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc23-sc4-oc24-hoy bb13 0.0000 0.9450 1.6800 """ """ dihedral_coeff oc23-sc4-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.5000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sc4-oc24)) """ then """ dihedral_coeff hoy-oc24-sc4-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sc4-oc24 aat 0.0000 115.0000 109.5000 """ """ dihedral_coeff hoy-oc24-sc4-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc24 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc24 bb13 0.0000 0.9450 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.5000 """ if """ $(is_typelabel(dihedral,oc24-sc4-oc24-hoy)) """ then """ dihedral_coeff oc24-sc4-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sc4-oc24-hoy aat 0.0000 115.0000 109.5000 """ """ dihedral_coeff oc24-sc4-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 1.6800 """ """ dihedral_coeff oc24-sc4-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc24-sc4-oc24-hoy bb13 0.0000 0.9450 1.6800 """ """ dihedral_coeff oc24-sc4-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.5000 """ if """ $(is_typelabel(dihedral,oc24-sc4-oc23-sc4)) """ then """ dihedral_coeff oc24-sc4-oc23-sc4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sc4-oc23-sc4 aat 0.0000 109.5000 149.0000 """ """ dihedral_coeff oc24-sc4-oc23-sc4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 """ """ dihedral_coeff oc24-sc4-oc23-sc4 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc24-sc4-oc23-sc4 bb13 0.0000 1.6800 1.6800 """ """ dihedral_coeff oc24-sc4-oc23-sc4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 """ if """ $(is_typelabel(dihedral,sc4-oc23-sc4-oc24)) """ then """ dihedral_coeff sc4-oc23-sc4-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc4-oc23-sc4-oc24 aat 0.0000 109.5000 149.0000 """ """ dihedral_coeff sc4-oc23-sc4-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc24 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc24 bb13 0.0000 1.6800 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 """ if """ $(is_typelabel(dihedral,oc23-sc4-oc23-sc4)) """ then """ dihedral_coeff oc23-sc4-oc23-sc4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc23-sc4-oc23-sc4 aat 0.0000 109.5000 149.0000 """ """ dihedral_coeff oc23-sc4-oc23-sc4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 """ """ dihedral_coeff oc23-sc4-oc23-sc4 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc23-sc4-oc23-sc4 bb13 0.0000 1.6800 1.6800 """ """ dihedral_coeff oc23-sc4-oc23-sc4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 """ if """ $(is_typelabel(dihedral,sc4-oc23-sc4-oc23)) """ then """ dihedral_coeff sc4-oc23-sc4-oc23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc4-oc23-sc4-oc23 aat 0.0000 109.5000 149.0000 """ """ dihedral_coeff sc4-oc23-sc4-oc23 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc23 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc23 bb13 0.0000 1.6800 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc23 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 """ dihedral_coeff sc4-oc23-sc4-oc23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 dihedral_coeff sc4-oc23-sc4-oc23 aat 0.0000 109.5000 149.0000 dihedral_coeff sc4-oc23-sc4-oc23 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 dihedral_coeff sc4-oc23-sc4-oc23 mbt 0.0000 0.0000 0.0000 1.6800 dihedral_coeff sc4-oc23-sc4-oc23 bb13 0.0000 1.6800 1.6800 dihedral_coeff sc4-oc23-sc4-oc23 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 if """ $(is_typelabel(dihedral,he1-ce1-oe1-ce1)) """ then """ dihedral_coeff he1-ce1-oe1-ce1 0.5302 0.0000 0.0000 0.0000 -0.3966 0.0000 """ """ dihedral_coeff he1-ce1-oe1-ce1 aat 0.0000 108.7280 106.0000 """ """ dihedral_coeff he1-ce1-oe1-ce1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0850 1.4050 """ """ dihedral_coeff he1-ce1-oe1-ce1 mbt 0.0000 0.0000 0.0000 1.4050 """ """ dihedral_coeff he1-ce1-oe1-ce1 bb13 0.0000 1.0850 1.4050 """ """ dihedral_coeff he1-ce1-oe1-ce1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.7280 106.0000 """ if """ $(is_typelabel(dihedral,ce1-oe1-ce1-he1)) """ then """ dihedral_coeff ce1-oe1-ce1-he1 0.5302 0.0000 0.0000 0.0000 -0.3966 0.0000 """ """ dihedral_coeff ce1-oe1-ce1-he1 aat 0.0000 108.7280 106.0000 """ """ dihedral_coeff ce1-oe1-ce1-he1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0850 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-he1 mbt 0.0000 0.0000 0.0000 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-he1 bb13 0.0000 1.0850 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-he1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.7280 106.0000 """ if """ $(is_typelabel(dihedral,ce1-ce1-oe1-ce1)) """ then """ dihedral_coeff ce1-ce1-oe1-ce1 -0.5203 0.0000 -0.3028 0.0000 -0.3450 0.0000 """ """ dihedral_coeff ce1-ce1-oe1-ce1 aat 0.0000 107.5000 106.0000 """ """ dihedral_coeff ce1-ce1-oe1-ce1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5150 1.4050 """ """ dihedral_coeff ce1-ce1-oe1-ce1 mbt 0.0000 0.0000 0.0000 1.4050 """ """ dihedral_coeff ce1-ce1-oe1-ce1 bb13 0.0000 1.5150 1.4050 """ """ dihedral_coeff ce1-ce1-oe1-ce1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 106.0000 """ if """ $(is_typelabel(dihedral,ce1-oe1-ce1-ce1)) """ then """ dihedral_coeff ce1-oe1-ce1-ce1 -0.5203 0.0000 -0.3028 0.0000 -0.3450 0.0000 """ """ dihedral_coeff ce1-oe1-ce1-ce1 aat 0.0000 107.5000 106.0000 """ """ dihedral_coeff ce1-oe1-ce1-ce1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5150 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-ce1 mbt 0.0000 0.0000 0.0000 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-ce1 bb13 0.0000 1.5150 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-ce1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 106.0000 """ if """ $(is_typelabel(dihedral,oe1-ce1-ce1-oe1)) """ then """ dihedral_coeff oe1-ce1-ce1-oe1 2.6500 0.0000 0.5000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oe1-ce1-ce1-oe1 aat 0.0000 107.5000 107.5000 """ """ dihedral_coeff oe1-ce1-ce1-oe1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4050 1.4050 """ """ dihedral_coeff oe1-ce1-ce1-oe1 mbt 0.0000 0.0000 0.0000 1.5150 """ """ dihedral_coeff oe1-ce1-ce1-oe1 bb13 0.0000 1.4050 1.4050 """ """ dihedral_coeff oe1-ce1-ce1-oe1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 107.5000 """ if """ $(is_typelabel(dihedral,oe1-ce1-ce1-he1)) """ then """ dihedral_coeff oe1-ce1-ce1-he1 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 """ """ dihedral_coeff oe1-ce1-ce1-he1 aat 0.0000 107.5000 110.7700 """ """ dihedral_coeff oe1-ce1-ce1-he1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4050 1.0850 """ """ dihedral_coeff oe1-ce1-ce1-he1 mbt 0.0000 0.0000 0.0000 1.5150 """ """ dihedral_coeff oe1-ce1-ce1-he1 bb13 0.0000 1.4050 1.0850 """ """ dihedral_coeff oe1-ce1-ce1-he1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 110.7700 """ if """ $(is_typelabel(dihedral,he1-ce1-ce1-oe1)) """ then """ dihedral_coeff he1-ce1-ce1-oe1 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 """ """ dihedral_coeff he1-ce1-ce1-oe1 aat 0.0000 107.5000 110.7700 """ """ dihedral_coeff he1-ce1-ce1-oe1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4050 1.0850 """ """ dihedral_coeff he1-ce1-ce1-oe1 mbt 0.0000 0.0000 0.0000 1.5150 """ """ dihedral_coeff he1-ce1-ce1-oe1 bb13 0.0000 1.4050 1.0850 """ """ dihedral_coeff he1-ce1-ce1-oe1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 110.7700 """ if """ $(is_typelabel(dihedral,he1-ce1-ce1-he1)) """ then """ dihedral_coeff he1-ce1-ce1-he1 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 """ """ dihedral_coeff he1-ce1-ce1-he1 aat 0.0000 110.7700 110.7700 """ """ dihedral_coeff he1-ce1-ce1-he1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0850 1.0850 """ """ dihedral_coeff he1-ce1-ce1-he1 mbt 0.0000 0.0000 0.0000 1.5150 """ """ dihedral_coeff he1-ce1-ce1-he1 bb13 0.0000 1.0850 1.0850 """ """ dihedral_coeff he1-ce1-ce1-he1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.7700 110.7700 """ if """ $(is_typelabel(dihedral,oc3-ac1-oc3-ac1)) """ then """ dihedral_coeff oc3-ac1-oc3-ac1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc3-ac1-oc3-ac1 aat 0.0000 111.5000 156.7000 """ """ dihedral_coeff oc3-ac1-oc3-ac1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9800 1.9800 """ """ dihedral_coeff oc3-ac1-oc3-ac1 mbt 0.0000 0.0000 0.0000 1.9800 """ """ dihedral_coeff oc3-ac1-oc3-ac1 bb13 0.0000 1.9800 1.9800 """ """ dihedral_coeff oc3-ac1-oc3-ac1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 156.7000 """ if """ $(is_typelabel(dihedral,ac1-oc3-ac1-oc3)) """ then """ dihedral_coeff ac1-oc3-ac1-oc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ac1-oc3-ac1-oc3 aat 0.0000 111.5000 156.7000 """ """ dihedral_coeff ac1-oc3-ac1-oc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9800 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc3 mbt 0.0000 0.0000 0.0000 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc3 bb13 0.0000 1.9800 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 156.7000 """ if """ $(is_typelabel(dihedral,oc4-ac1-oc3-ac1)) """ then """ dihedral_coeff oc4-ac1-oc3-ac1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc4-ac1-oc3-ac1 aat 0.0000 105.0000 156.7000 """ """ dihedral_coeff oc4-ac1-oc3-ac1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8100 1.9800 """ """ dihedral_coeff oc4-ac1-oc3-ac1 mbt 0.0000 0.0000 0.0000 1.9800 """ """ dihedral_coeff oc4-ac1-oc3-ac1 bb13 0.0000 1.8100 1.9800 """ """ dihedral_coeff oc4-ac1-oc3-ac1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105.0000 156.7000 """ if """ $(is_typelabel(dihedral,ac1-oc3-ac1-oc4)) """ then """ dihedral_coeff ac1-oc3-ac1-oc4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ac1-oc3-ac1-oc4 aat 0.0000 105.0000 156.7000 """ """ dihedral_coeff ac1-oc3-ac1-oc4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8100 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc4 mbt 0.0000 0.0000 0.0000 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc4 bb13 0.0000 1.8100 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105.0000 156.7000 """ if """ $(is_typelabel(dihedral,oc3-ac1-oc4-hoc)) """ then """ dihedral_coeff oc3-ac1-oc4-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc3-ac1-oc4-hoc aat 0.0000 105.0000 115.0000 """ """ dihedral_coeff oc3-ac1-oc4-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9800 0.9290 """ """ dihedral_coeff oc3-ac1-oc4-hoc mbt 0.0000 0.0000 0.0000 1.8100 """ """ dihedral_coeff oc3-ac1-oc4-hoc bb13 0.0000 1.9800 0.9290 """ """ dihedral_coeff oc3-ac1-oc4-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc4-ac1-oc3)) """ then """ dihedral_coeff hoc-oc4-ac1-oc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc4-ac1-oc3 aat 0.0000 105.0000 115.0000 """ """ dihedral_coeff hoc-oc4-ac1-oc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9800 0.9290 """ """ dihedral_coeff hoc-oc4-ac1-oc3 mbt 0.0000 0.0000 0.0000 1.8100 """ """ dihedral_coeff hoc-oc4-ac1-oc3 bb13 0.0000 1.9800 0.9290 """ """ dihedral_coeff hoc-oc4-ac1-oc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc4-ac1-oc4-hoc)) """ then """ dihedral_coeff oc4-ac1-oc4-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc4-ac1-oc4-hoc aat 0.0000 121.0000 115.0000 """ """ dihedral_coeff oc4-ac1-oc4-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8100 0.9290 """ """ dihedral_coeff oc4-ac1-oc4-hoc mbt 0.0000 0.0000 0.0000 1.8100 """ """ dihedral_coeff oc4-ac1-oc4-hoc bb13 0.0000 1.8100 0.9290 """ """ dihedral_coeff oc4-ac1-oc4-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 121.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc4-ac1-oc4)) """ then """ dihedral_coeff hoc-oc4-ac1-oc4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc4-ac1-oc4 aat 0.0000 121.0000 115.0000 """ """ dihedral_coeff hoc-oc4-ac1-oc4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8100 0.9290 """ """ dihedral_coeff hoc-oc4-ac1-oc4 mbt 0.0000 0.0000 0.0000 1.8100 """ """ dihedral_coeff hoc-oc4-ac1-oc4 bb13 0.0000 1.8100 0.9290 """ """ dihedral_coeff hoc-oc4-ac1-oc4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 121.0000 115.0000 """ #=== END kim interactions ==================================== timestep $(0.00025*v__u_time) timestep 0.24999999999999997224 # Set up variables that are in metal units regardless of model's native units variable fmax_eVperA equal fmax/${_u_force} variable fmax_eVperA equal fmax/23.0605480120695 variable delx_A equal (xhi-xlo)/${_u_distance} variable delx_A equal (xhi-xlo)/1 variable dely_A equal (yhi-ylo)/${_u_distance} variable dely_A equal (yhi-ylo)/1 variable delz_A equal (zhi-zlo)/${_u_distance} variable delz_A equal (zhi-zlo)/1 variable xy_A equal xy/${_u_distance} variable xy_A equal xy/1 variable xz_A equal xz/${_u_distance} variable xz_A equal xz/1 variable yz_A equal yz/${_u_distance} variable yz_A equal yz/1 variable E_eV equal pe/${_u_energy} # Note that we will use thermo_modify norm yes later, so this is automatically per atom variable E_eV equal pe/23.0605480120695 variable pxx_bar equal pxx/${_u_pressure} variable pxx_bar equal pxx/0.986923266716013 variable pyy_bar equal pyy/${_u_pressure} variable pyy_bar equal pyy/0.986923266716013 variable pzz_bar equal pzz/${_u_pressure} variable pzz_bar equal pzz/0.986923266716013 variable pxy_bar equal pxy/${_u_pressure} variable pxy_bar equal pxy/0.986923266716013 variable pyz_bar equal pyz/${_u_pressure} variable pyz_bar equal pyz/0.986923266716013 variable pxz_bar equal pxz/${_u_pressure} variable pxz_bar equal pxz/0.986923266716013 thermo 1000 thermo_style custom step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar pe pxx pyy pzz pxy pxz pyz thermo_modify norm yes # Do a sequence of minimizations alternating between box minimization and # minimization of internal atom positions variable num loop 1 100 label minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 1 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.3695000000000003837 variable xhi_orig string $(xhi) variable xhi_orig string 7.3695000000000003837 variable ylo_orig string $(ylo) variable ylo_orig string -8.5096000000000007191 variable yhi_orig string $(yhi) variable yhi_orig string 8.5096000000000007191 variable zlo_orig string $(zlo) variable zlo_orig string -5.4051999999999997826 variable zhi_orig string $(zhi) variable zhi_orig string 5.4051999999999997826 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 -7.3326525000000000176 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326525000000000176 7.3326525000000000176 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326525000000000176 7.3326525000000000176 y final -8.4670520000000006888 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326525000000000176 7.3326525000000000176 y final -8.4670520000000006888 8.4670520000000006888 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326525000000000176 7.3326525000000000176 y final -8.4670520000000006888 8.4670520000000006888 z final -5.3781739999999995661 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326525000000000176 7.3326525000000000176 y final -8.4670520000000006888 8.4670520000000006888 z final -5.3781739999999995661 5.3781739999999995661 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326525000000000176 7.3326525000000000176 y final -8.4670520000000006888 8.4670520000000006888 z final -5.3781739999999995661 5.3781739999999995661 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326525000000000176 7.3326525000000000176 y final -8.4670520000000006888 8.4670520000000006888 z final -5.3781739999999995661 5.3781739999999995661 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326525000000000176 7.3326525000000000176 y final -8.4670520000000006888 8.4670520000000006888 z final -5.3781739999999995661 5.3781739999999995661 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3326525 -8.5096 -5.4052) to (7.3326525 8.5096 5.4052) with tilt (0 0 0) triclinic box = (-7.3326525 -8.467052 -5.4052) to (7.3326525 8.467052 5.4052) with tilt (0 0 0) triclinic box = (-7.3326525 -8.467052 -5.378174) to (7.3326525 8.467052 5.378174) with tilt (0 0 0) triclinic box = (-7.3326525 -8.467052 -5.378174) to (7.3326525 8.467052 5.378174) with tilt (0 0 0) triclinic box = (-7.3326525 -8.467052 -5.378174) to (7.3326525 8.467052 5.378174) with tilt (0 0 0) triclinic box = (-7.3326525 -8.467052 -5.378174) to (7.3326525 8.467052 5.378174) 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) = 0.29171004 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022239132 estimated relative force accuracy = 6.6972485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 3 3 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.25455457 -3.82588 11621.829 11889.157 -693.15023 175.73695 136.16479 -20.706515 -88.226889 11469.854 11733.686 -684.08609 173.43889 134.3842 -20.435742 Loop time of 2.375e-06 on 1 procs for 0 steps with 216 atoms 42.1% 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 | | 2.375e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99072 ave 99072 max 99072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99072 Ave neighs/atom = 458.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7506.4844400061911074 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 -7.3344948749999998583 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3344948749999998583 7.3344948749999998583 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3344948749999998583 7.3344948749999998583 y final -8.4691793999999998022 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3344948749999998583 7.3344948749999998583 y final -8.4691793999999998022 8.4691793999999998022 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3344948749999998583 7.3344948749999998583 y final -8.4691793999999998022 8.4691793999999998022 z final -5.3795252999999991772 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3344948749999998583 7.3344948749999998583 y final -8.4691793999999998022 8.4691793999999998022 z final -5.3795252999999991772 5.3795252999999991772 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3344948749999998583 7.3344948749999998583 y final -8.4691793999999998022 8.4691793999999998022 z final -5.3795252999999991772 5.3795252999999991772 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3344948749999998583 7.3344948749999998583 y final -8.4691793999999998022 8.4691793999999998022 z final -5.3795252999999991772 5.3795252999999991772 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3344948749999998583 7.3344948749999998583 y final -8.4691793999999998022 8.4691793999999998022 z final -5.3795252999999991772 5.3795252999999991772 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3344949 -8.467052 -5.378174) to (7.3344949 8.467052 5.378174) with tilt (0 0 0) triclinic box = (-7.3344949 -8.4691794 -5.378174) to (7.3344949 8.4691794 5.378174) with tilt (0 0 0) triclinic box = (-7.3344949 -8.4691794 -5.3795253) to (7.3344949 8.4691794 5.3795253) with tilt (0 0 0) triclinic box = (-7.3344949 -8.4691794 -5.3795253) to (7.3344949 8.4691794 5.3795253) with tilt (0 0 0) triclinic box = (-7.3344949 -8.4691794 -5.3795253) to (7.3344949 8.4691794 5.3795253) with tilt (0 0 0) triclinic box = (-7.3344949 -8.4691794 -5.3795253) to (7.3344949 8.4691794 5.3795253) 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) = 0.29169752 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022254427 estimated relative force accuracy = 6.7018547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.25875124 -3.8259202 10780.264 11047.575 -1548.4529 175.66488 136.08747 -20.634262 -88.227815 10639.294 10903.109 -1528.2042 173.36775 134.30789 -20.364433 Loop time of 9.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 457.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6671.3995855131479402 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 -7.3363372500000005871 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363372500000005871 7.3363372500000005871 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363372500000005871 7.3363372500000005871 y final -8.4713068000000006919 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363372500000005871 7.3363372500000005871 y final -8.4713068000000006919 8.4713068000000006919 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363372500000005871 7.3363372500000005871 y final -8.4713068000000006919 8.4713068000000006919 z final -5.3808765999999996765 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363372500000005871 7.3363372500000005871 y final -8.4713068000000006919 8.4713068000000006919 z final -5.3808765999999996765 5.3808765999999996765 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363372500000005871 7.3363372500000005871 y final -8.4713068000000006919 8.4713068000000006919 z final -5.3808765999999996765 5.3808765999999996765 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363372500000005871 7.3363372500000005871 y final -8.4713068000000006919 8.4713068000000006919 z final -5.3808765999999996765 5.3808765999999996765 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363372500000005871 7.3363372500000005871 y final -8.4713068000000006919 8.4713068000000006919 z final -5.3808765999999996765 5.3808765999999996765 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3363373 -8.4691794 -5.3795253) to (7.3363373 8.4691794 5.3795253) with tilt (0 0 0) triclinic box = (-7.3363373 -8.4713068 -5.3795253) to (7.3363373 8.4713068 5.3795253) with tilt (0 0 0) triclinic box = (-7.3363373 -8.4713068 -5.3808766) to (7.3363373 8.4713068 5.3808766) with tilt (0 0 0) triclinic box = (-7.3363373 -8.4713068 -5.3808766) to (7.3363373 8.4713068 5.3808766) with tilt (0 0 0) triclinic box = (-7.3363373 -8.4713068 -5.3808766) to (7.3363373 8.4713068 5.3808766) with tilt (0 0 0) triclinic box = (-7.3363373 -8.4713068 -5.3808766) to (7.3363373 8.4713068 5.3808766) 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) = 0.291685 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022269732 estimated relative force accuracy = 6.7064635e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.26294918 -3.8259555 9939.4316 10206.573 -2402.849 175.5963 136.03416 -20.669669 -88.22863 9809.4563 10073.105 -2371.4276 173.30008 134.25527 -20.399378 Loop time of 1.263e-06 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.263e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 457.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5837.0444340905332865 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 -7.3381796250000004278 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3381796250000004278 7.3381796250000004278 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3381796250000004278 7.3381796250000004278 y final -8.4734342000000015815 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3381796250000004278 7.3381796250000004278 y final -8.4734342000000015815 8.4734342000000015815 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3381796250000004278 7.3381796250000004278 y final -8.4734342000000015815 8.4734342000000015815 z final -5.3822279000000001759 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3381796250000004278 7.3381796250000004278 y final -8.4734342000000015815 8.4734342000000015815 z final -5.3822279000000001759 5.3822279000000001759 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3381796250000004278 7.3381796250000004278 y final -8.4734342000000015815 8.4734342000000015815 z final -5.3822279000000001759 5.3822279000000001759 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3381796250000004278 7.3381796250000004278 y final -8.4734342000000015815 8.4734342000000015815 z final -5.3822279000000001759 5.3822279000000001759 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3381796250000004278 7.3381796250000004278 y final -8.4734342000000015815 8.4734342000000015815 z final -5.3822279000000001759 5.3822279000000001759 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3381796 -8.4713068 -5.3808766) to (7.3381796 8.4713068 5.3808766) with tilt (0 0 0) triclinic box = (-7.3381796 -8.4734342 -5.3808766) to (7.3381796 8.4734342 5.3808766) with tilt (0 0 0) triclinic box = (-7.3381796 -8.4734342 -5.3822279) to (7.3381796 8.4734342 5.3822279) with tilt (0 0 0) triclinic box = (-7.3381796 -8.4734342 -5.3822279) to (7.3381796 8.4734342 5.3822279) with tilt (0 0 0) triclinic box = (-7.3381796 -8.4734342 -5.3822279) to (7.3381796 8.4734342 5.3822279) with tilt (0 0 0) triclinic box = (-7.3381796 -8.4734342 -5.3822279) to (7.3381796 8.4734342 5.3822279) 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) = 0.29167247 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022285045 estimated relative force accuracy = 6.7110751e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.26714726 -3.8259882 9099.0739 9366.1021 -3256.5751 175.50997 135.97569 -20.653895 -88.229385 8980.0877 9243.624 -3213.9898 173.21487 134.19757 -20.38381 Loop time of 1.263e-06 on 1 procs for 0 steps with 216 atoms 316.7% 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 | | 1.263e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 457.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5003.2406651292139941 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 -7.3400220000000002685 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400220000000002685 7.3400220000000002685 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400220000000002685 7.3400220000000002685 y final -8.4755616000000006949 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400220000000002685 7.3400220000000002685 y final -8.4755616000000006949 8.4755616000000006949 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400220000000002685 7.3400220000000002685 y final -8.4755616000000006949 8.4755616000000006949 z final -5.383579199999999787 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400220000000002685 7.3400220000000002685 y final -8.4755616000000006949 8.4755616000000006949 z final -5.383579199999999787 5.383579199999999787 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400220000000002685 7.3400220000000002685 y final -8.4755616000000006949 8.4755616000000006949 z final -5.383579199999999787 5.383579199999999787 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400220000000002685 7.3400220000000002685 y final -8.4755616000000006949 8.4755616000000006949 z final -5.383579199999999787 5.383579199999999787 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400220000000002685 7.3400220000000002685 y final -8.4755616000000006949 8.4755616000000006949 z final -5.383579199999999787 5.383579199999999787 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.340022 -8.4734342 -5.3822279) to (7.340022 8.4734342 5.3822279) with tilt (0 0 0) triclinic box = (-7.340022 -8.4755616 -5.3822279) to (7.340022 8.4755616 5.3822279) with tilt (0 0 0) triclinic box = (-7.340022 -8.4755616 -5.3835792) to (7.340022 8.4755616 5.3835792) with tilt (0 0 0) triclinic box = (-7.340022 -8.4755616 -5.3835792) to (7.340022 8.4755616 5.3835792) with tilt (0 0 0) triclinic box = (-7.340022 -8.4755616 -5.3835792) to (7.340022 8.4755616 5.3835792) with tilt (0 0 0) triclinic box = (-7.340022 -8.4755616 -5.3835792) to (7.340022 8.4755616 5.3835792) 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) = 0.29008117 grid = 20 24 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00025517888 estimated relative force accuracy = 7.6846362e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18414 7200 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.7 | 14.7 | 14.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.27134567 -3.8260154 8260.0648 8526.9905 -4109.1929 175.44147 135.92395 -20.632948 -88.230012 8152.0502 8415.4853 -4055.4581 173.14727 134.14651 -20.363137 Loop time of 1.362e-06 on 1 procs for 0 steps with 216 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 | | 1.362e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 457.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4170.6924515367836648 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 -7.3418643750000001091 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418643750000001091 7.3418643750000001091 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418643750000001091 7.3418643750000001091 y final -8.4776889999999998082 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418643750000001091 7.3418643750000001091 y final -8.4776889999999998082 8.4776889999999998082 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418643750000001091 7.3418643750000001091 y final -8.4776889999999998082 8.4776889999999998082 z final -5.3849304999999993981 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418643750000001091 7.3418643750000001091 y final -8.4776889999999998082 8.4776889999999998082 z final -5.3849304999999993981 5.3849304999999993981 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418643750000001091 7.3418643750000001091 y final -8.4776889999999998082 8.4776889999999998082 z final -5.3849304999999993981 5.3849304999999993981 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418643750000001091 7.3418643750000001091 y final -8.4776889999999998082 8.4776889999999998082 z final -5.3849304999999993981 5.3849304999999993981 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418643750000001091 7.3418643750000001091 y final -8.4776889999999998082 8.4776889999999998082 z final -5.3849304999999993981 5.3849304999999993981 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3418644 -8.4755616 -5.3835792) to (7.3418644 8.4755616 5.3835792) with tilt (0 0 0) triclinic box = (-7.3418644 -8.477689 -5.3835792) to (7.3418644 8.477689 5.3835792) with tilt (0 0 0) triclinic box = (-7.3418644 -8.477689 -5.3849305) to (7.3418644 8.477689 5.3849305) with tilt (0 0 0) triclinic box = (-7.3418644 -8.477689 -5.3849305) to (7.3418644 8.477689 5.3849305) with tilt (0 0 0) triclinic box = (-7.3418644 -8.477689 -5.3849305) to (7.3418644 8.477689 5.3849305) with tilt (0 0 0) triclinic box = (-7.3418644 -8.477689 -5.3849305) to (7.3418644 8.477689 5.3849305) 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) = 0.29164743 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022315698 estimated relative force accuracy = 6.7203062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.27554415 -3.8260371 7421.1718 7687.9906 -4961.3448 175.36864 135.85379 -20.614589 -88.230511 7324.1271 7587.4568 -4896.4667 173.07539 134.07726 -20.345017 Loop time of 1.573e-06 on 1 procs for 0 steps with 216 atoms 254.3% 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 | | 1.573e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3338.3724018466464258 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 -7.343706750000000838 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.343706750000000838 7.343706750000000838 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.343706750000000838 7.343706750000000838 y final -8.4798164000000006979 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.343706750000000838 7.343706750000000838 y final -8.4798164000000006979 8.4798164000000006979 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.343706750000000838 7.343706750000000838 y final -8.4798164000000006979 8.4798164000000006979 z final -5.3862817999999998975 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.343706750000000838 7.343706750000000838 y final -8.4798164000000006979 8.4798164000000006979 z final -5.3862817999999998975 5.3862817999999998975 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.343706750000000838 7.343706750000000838 y final -8.4798164000000006979 8.4798164000000006979 z final -5.3862817999999998975 5.3862817999999998975 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.343706750000000838 7.343706750000000838 y final -8.4798164000000006979 8.4798164000000006979 z final -5.3862817999999998975 5.3862817999999998975 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.343706750000000838 7.343706750000000838 y final -8.4798164000000006979 8.4798164000000006979 z final -5.3862817999999998975 5.3862817999999998975 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3437068 -8.477689 -5.3849305) to (7.3437068 8.477689 5.3849305) with tilt (0 0 0) triclinic box = (-7.3437068 -8.4798164 -5.3849305) to (7.3437068 8.4798164 5.3849305) with tilt (0 0 0) triclinic box = (-7.3437068 -8.4798164 -5.3862818) to (7.3437068 8.4798164 5.3862818) with tilt (0 0 0) triclinic box = (-7.3437068 -8.4798164 -5.3862818) to (7.3437068 8.4798164 5.3862818) with tilt (0 0 0) triclinic box = (-7.3437068 -8.4798164 -5.3862818) to (7.3437068 8.4798164 5.3862818) with tilt (0 0 0) triclinic box = (-7.3437068 -8.4798164 -5.3862818) to (7.3437068 8.4798164 5.3862818) 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) = 0.29163492 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022331038 estimated relative force accuracy = 6.7249257e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.279743 -3.8260544 6583.4017 6850.1423 -5812.3719 175.29359 135.80498 -20.612313 -88.230912 6497.3123 6760.5648 -5736.365 173.00132 134.0291 -20.342771 Loop time of 1.212e-06 on 1 procs for 0 steps with 216 atoms 330.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.212e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2507.170681466694532 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 -7.3455491250000006787 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final -5.3876330999999995086 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final -5.3876330999999995086 5.3876330999999995086 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final -5.3876330999999995086 5.3876330999999995086 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final -5.3876330999999995086 5.3876330999999995086 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final -5.3876330999999995086 5.3876330999999995086 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3455491 -8.4798164 -5.3862818) to (7.3455491 8.4798164 5.3862818) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3862818) to (7.3455491 8.4819438 5.3862818) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) 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) = 0.2916224 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022346387 estimated relative force accuracy = 6.729548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.28394287 -3.8260663 5746.8394 6013.4483 -6662.7562 175.21714 135.74007 -20.583463 -88.231186 5671.6895 5934.812 -6575.6291 172.92587 133.96503 -20.314298 Loop time of 1.042e-06 on 1 procs for 0 steps with 216 atoms 287.9% 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1676.9574569928715846 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 -7.3473915000000005193 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3473915000000005193 7.3473915000000005193 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3473915000000005193 7.3473915000000005193 y final -8.4840712000000007009 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3473915000000005193 7.3473915000000005193 y final -8.4840712000000007009 8.4840712000000007009 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3473915000000005193 7.3473915000000005193 y final -8.4840712000000007009 8.4840712000000007009 z final -5.3889844000000000079 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3473915000000005193 7.3473915000000005193 y final -8.4840712000000007009 8.4840712000000007009 z final -5.3889844000000000079 5.3889844000000000079 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3473915000000005193 7.3473915000000005193 y final -8.4840712000000007009 8.4840712000000007009 z final -5.3889844000000000079 5.3889844000000000079 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3473915000000005193 7.3473915000000005193 y final -8.4840712000000007009 8.4840712000000007009 z final -5.3889844000000000079 5.3889844000000000079 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3473915000000005193 7.3473915000000005193 y final -8.4840712000000007009 8.4840712000000007009 z final -5.3889844000000000079 5.3889844000000000079 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3473915 -8.4819438 -5.3876331) to (7.3473915 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3473915 -8.4840712 -5.3876331) to (7.3473915 8.4840712 5.3876331) with tilt (0 0 0) triclinic box = (-7.3473915 -8.4840712 -5.3889844) to (7.3473915 8.4840712 5.3889844) with tilt (0 0 0) triclinic box = (-7.3473915 -8.4840712 -5.3889844) to (7.3473915 8.4840712 5.3889844) with tilt (0 0 0) triclinic box = (-7.3473915 -8.4840712 -5.3889844) to (7.3473915 8.4840712 5.3889844) with tilt (0 0 0) triclinic box = (-7.3473915 -8.4840712 -5.3889844) to (7.3473915 8.4840712 5.3889844) 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) = 0.29160988 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022361744 estimated relative force accuracy = 6.7341729e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.28814215 -3.8260737 4910.806 5177.3349 -7512.0644 175.14828 135.69165 -20.574889 -88.231356 4846.5887 5109.6322 -7413.8311 172.85791 133.91724 -20.305837 Loop time of 1.293e-06 on 1 procs for 0 steps with 216 atoms 309.4% 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 | | 1.293e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 847.46326502249951318 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 -7.34923387500000036 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 z final -5.3903356999999996191 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 z final -5.3903356999999996191 5.3903356999999996191 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 z final -5.3903356999999996191 5.3903356999999996191 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 z final -5.3903356999999996191 5.3903356999999996191 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 z final -5.3903356999999996191 5.3903356999999996191 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3492339 -8.4840712 -5.3889844) to (7.3492339 8.4840712 5.3889844) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3889844) to (7.3492339 8.4861986 5.3889844) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3903357) to (7.3492339 8.4861986 5.3903357) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3903357) to (7.3492339 8.4861986 5.3903357) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3903357) to (7.3492339 8.4861986 5.3903357) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3903357) to (7.3492339 8.4861986 5.3903357) 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) = 0.29159737 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022377111 estimated relative force accuracy = 6.7388005e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.29234224 -3.8260738 4075.9122 4342.3037 -8359.9307 175.12532 135.68079 -20.646927 -88.231358 4022.6126 4285.5205 -8250.6101 172.83525 133.90653 -20.376933 Loop time of 1.242e-06 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19.174355101852334826 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 -7.3510762500000010888 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510762500000010888 7.3510762500000010888 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510762500000010888 7.3510762500000010888 y final -8.4883260000000007039 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510762500000010888 7.3510762500000010888 y final -8.4883260000000007039 8.4883260000000007039 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510762500000010888 7.3510762500000010888 y final -8.4883260000000007039 8.4883260000000007039 z final -5.3916870000000001184 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510762500000010888 7.3510762500000010888 y final -8.4883260000000007039 8.4883260000000007039 z final -5.3916870000000001184 5.3916870000000001184 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510762500000010888 7.3510762500000010888 y final -8.4883260000000007039 8.4883260000000007039 z final -5.3916870000000001184 5.3916870000000001184 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510762500000010888 7.3510762500000010888 y final -8.4883260000000007039 8.4883260000000007039 z final -5.3916870000000001184 5.3916870000000001184 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510762500000010888 7.3510762500000010888 y final -8.4883260000000007039 8.4883260000000007039 z final -5.3916870000000001184 5.3916870000000001184 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3510763 -8.4861986 -5.3903357) to (7.3510763 8.4861986 5.3903357) with tilt (0 0 0) triclinic box = (-7.3510763 -8.488326 -5.3903357) to (7.3510763 8.488326 5.3903357) with tilt (0 0 0) triclinic box = (-7.3510763 -8.488326 -5.391687) to (7.3510763 8.488326 5.391687) with tilt (0 0 0) triclinic box = (-7.3510763 -8.488326 -5.391687) to (7.3510763 8.488326 5.391687) with tilt (0 0 0) triclinic box = (-7.3510763 -8.488326 -5.391687) to (7.3510763 8.488326 5.391687) with tilt (0 0 0) triclinic box = (-7.3510763 -8.488326 -5.391687) to (7.3510763 8.488326 5.391687) 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) = 0.29158485 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022392486 estimated relative force accuracy = 6.7434308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.29654251 -3.8260712 3241.6666 3507.9458 -9207.4877 174.98139 135.56306 -20.542372 -88.231299 3199.2762 3462.0733 -9087.0839 172.6932 133.79034 -20.273745 Loop time of 1.122e-06 on 1 procs for 0 steps with 216 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 7.3529186250000009295 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 7.3529186250000009295 y final -8.4904534000000015936 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 7.3529186250000009295 y final -8.4904534000000015936 8.4904534000000015936 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 7.3529186250000009295 y final -8.4904534000000015936 8.4904534000000015936 z final -5.3930382999999997296 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 7.3529186250000009295 y final -8.4904534000000015936 8.4904534000000015936 z final -5.3930382999999997296 5.3930382999999997296 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 7.3529186250000009295 y final -8.4904534000000015936 8.4904534000000015936 z final -5.3930382999999997296 5.3930382999999997296 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 7.3529186250000009295 y final -8.4904534000000015936 8.4904534000000015936 z final -5.3930382999999997296 5.3930382999999997296 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 7.3529186250000009295 y final -8.4904534000000015936 8.4904534000000015936 z final -5.3930382999999997296 5.3930382999999997296 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3529186 -8.488326 -5.391687) to (7.3529186 8.488326 5.391687) with tilt (0 0 0) triclinic box = (-7.3529186 -8.4904534 -5.391687) to (7.3529186 8.4904534 5.391687) with tilt (0 0 0) triclinic box = (-7.3529186 -8.4904534 -5.3930383) to (7.3529186 8.4904534 5.3930383) with tilt (0 0 0) triclinic box = (-7.3529186 -8.4904534 -5.3930383) to (7.3529186 8.4904534 5.3930383) with tilt (0 0 0) triclinic box = (-7.3529186 -8.4904534 -5.3930383) to (7.3529186 8.4904534 5.3930383) with tilt (0 0 0) triclinic box = (-7.3529186 -8.4904534 -5.3930383) to (7.3529186 8.4904534 5.3930383) 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) = 0.29157234 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022407871 estimated relative force accuracy = 6.7480637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.30074236 -3.8260649 2408.0019 2674.2371 -10054.375 174.93271 135.51307 -20.520556 -88.231154 2376.5131 2639.2668 -9922.8971 172.64516 133.741 -20.252214 Loop time of 1.092e-06 on 1 procs for 0 steps with 216 atoms 274.7% 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 | | 1.092e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98328 ave 98328 max 98328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98328 Ave neighs/atom = 455.22222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 7.3547610000000007702 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 7.3547610000000007702 y final -8.492580800000000707 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 7.3547610000000007702 y final -8.492580800000000707 8.492580800000000707 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 7.3547610000000007702 y final -8.492580800000000707 8.492580800000000707 z final -5.3943895999999993407 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 7.3547610000000007702 y final -8.492580800000000707 8.492580800000000707 z final -5.3943895999999993407 5.3943895999999993407 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 7.3547610000000007702 y final -8.492580800000000707 8.492580800000000707 z final -5.3943895999999993407 5.3943895999999993407 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 7.3547610000000007702 y final -8.492580800000000707 8.492580800000000707 z final -5.3943895999999993407 5.3943895999999993407 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 7.3547610000000007702 y final -8.492580800000000707 8.492580800000000707 z final -5.3943895999999993407 5.3943895999999993407 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.354761 -8.4904534 -5.3930383) to (7.354761 8.4904534 5.3930383) with tilt (0 0 0) triclinic box = (-7.354761 -8.4925808 -5.3930383) to (7.354761 8.4925808 5.3930383) with tilt (0 0 0) triclinic box = (-7.354761 -8.4925808 -5.3943896) to (7.354761 8.4925808 5.3943896) with tilt (0 0 0) triclinic box = (-7.354761 -8.4925808 -5.3943896) to (7.354761 8.4925808 5.3943896) with tilt (0 0 0) triclinic box = (-7.354761 -8.4925808 -5.3943896) to (7.354761 8.4925808 5.3943896) with tilt (0 0 0) triclinic box = (-7.354761 -8.4925808 -5.3943896) to (7.354761 8.4925808 5.3943896) 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) = 0.29155983 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022423264 estimated relative force accuracy = 6.7526993e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.30494278 -3.8260518 1575.5056 1841.6035 -10900.231 174.8598 135.44357 -20.50661 -88.230852 1554.9031 1817.5213 -10757.692 172.57321 133.67241 -20.23845 Loop time of 1.182e-06 on 1 procs for 0 steps with 216 atoms 253.8% 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 | | 1.182e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98076 ave 98076 max 98076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98076 Ave neighs/atom = 454.05556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 7.3566033750000006108 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 7.3566033750000006108 y final -8.4947081999999998203 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 7.3566033750000006108 y final -8.4947081999999998203 8.4947081999999998203 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 7.3566033750000006108 y final -8.4947081999999998203 8.4947081999999998203 z final -5.39574089999999984 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 7.3566033750000006108 y final -8.4947081999999998203 8.4947081999999998203 z final -5.39574089999999984 5.39574089999999984 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 7.3566033750000006108 y final -8.4947081999999998203 8.4947081999999998203 z final -5.39574089999999984 5.39574089999999984 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 7.3566033750000006108 y final -8.4947081999999998203 8.4947081999999998203 z final -5.39574089999999984 5.39574089999999984 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 7.3566033750000006108 y final -8.4947081999999998203 8.4947081999999998203 z final -5.39574089999999984 5.39574089999999984 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3566034 -8.4925808 -5.3943896) to (7.3566034 8.4925808 5.3943896) with tilt (0 0 0) triclinic box = (-7.3566034 -8.4947082 -5.3943896) to (7.3566034 8.4947082 5.3943896) with tilt (0 0 0) triclinic box = (-7.3566034 -8.4947082 -5.3957409) to (7.3566034 8.4947082 5.3957409) with tilt (0 0 0) triclinic box = (-7.3566034 -8.4947082 -5.3957409) to (7.3566034 8.4947082 5.3957409) with tilt (0 0 0) triclinic box = (-7.3566034 -8.4947082 -5.3957409) to (7.3566034 8.4947082 5.3957409) with tilt (0 0 0) triclinic box = (-7.3566034 -8.4947082 -5.3957409) to (7.3566034 8.4947082 5.3957409) 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) = 0.29154732 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022438666 estimated relative force accuracy = 6.7573376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.3091431 -3.8260346 743.68161 1009.6638 -11745.268 174.7653 135.38724 -20.500936 -88.230454 733.95668 996.46069 -11591.678 172.47994 133.61681 -20.232851 Loop time of 1.222e-06 on 1 procs for 0 steps with 216 atoms 163.7% 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 | | 1.222e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 7.3584457500000004515 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 7.3584457500000004515 y final -8.49683560000000071 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 7.3584457500000004515 y final -8.49683560000000071 8.49683560000000071 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 7.3584457500000004515 y final -8.49683560000000071 8.49683560000000071 z final -5.3970922000000003393 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 7.3584457500000004515 y final -8.49683560000000071 8.49683560000000071 z final -5.3970922000000003393 5.3970922000000003393 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 7.3584457500000004515 y final -8.49683560000000071 8.49683560000000071 z final -5.3970922000000003393 5.3970922000000003393 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 7.3584457500000004515 y final -8.49683560000000071 8.49683560000000071 z final -5.3970922000000003393 5.3970922000000003393 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 7.3584457500000004515 y final -8.49683560000000071 8.49683560000000071 z final -5.3970922000000003393 5.3970922000000003393 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3584458 -8.4947082 -5.3957409) to (7.3584458 8.4947082 5.3957409) with tilt (0 0 0) triclinic box = (-7.3584458 -8.4968356 -5.3957409) to (7.3584458 8.4968356 5.3957409) with tilt (0 0 0) triclinic box = (-7.3584458 -8.4968356 -5.3970922) to (7.3584458 8.4968356 5.3970922) with tilt (0 0 0) triclinic box = (-7.3584458 -8.4968356 -5.3970922) to (7.3584458 8.4968356 5.3970922) with tilt (0 0 0) triclinic box = (-7.3584458 -8.4968356 -5.3970922) to (7.3584458 8.4968356 5.3970922) with tilt (0 0 0) triclinic box = (-7.3584458 -8.4968356 -5.3970922) to (7.3584458 8.4968356 5.3970922) 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) = 0.2915348 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022454077 estimated relative force accuracy = 6.7619786e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.31334302 -3.8260077 -87.357195 178.57504 -12584.271 174.70152 135.32514 -20.467404 -88.229833 -86.214848 176.23986 -12419.709 172.417 133.55553 -20.199757 Loop time of 1.282e-06 on 1 procs for 0 steps with 216 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 | | 1.282e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 7.3602881250000002922 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 7.3602881250000002922 y final -8.4989630000000015997 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 7.3602881250000002922 y final -8.4989630000000015997 8.4989630000000015997 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 7.3602881250000002922 y final -8.4989630000000015997 8.4989630000000015997 z final -5.3984434999999999505 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 7.3602881250000002922 y final -8.4989630000000015997 8.4989630000000015997 z final -5.3984434999999999505 5.3984434999999999505 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 7.3602881250000002922 y final -8.4989630000000015997 8.4989630000000015997 z final -5.3984434999999999505 5.3984434999999999505 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 7.3602881250000002922 y final -8.4989630000000015997 8.4989630000000015997 z final -5.3984434999999999505 5.3984434999999999505 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 7.3602881250000002922 y final -8.4989630000000015997 8.4989630000000015997 z final -5.3984434999999999505 5.3984434999999999505 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3602881 -8.4968356 -5.3970922) to (7.3602881 8.4968356 5.3970922) with tilt (0 0 0) triclinic box = (-7.3602881 -8.498963 -5.3970922) to (7.3602881 8.498963 5.3970922) with tilt (0 0 0) triclinic box = (-7.3602881 -8.498963 -5.3984435) to (7.3602881 8.498963 5.3984435) with tilt (0 0 0) triclinic box = (-7.3602881 -8.498963 -5.3984435) to (7.3602881 8.498963 5.3984435) with tilt (0 0 0) triclinic box = (-7.3602881 -8.498963 -5.3984435) to (7.3602881 8.498963 5.3984435) with tilt (0 0 0) triclinic box = (-7.3602881 -8.498963 -5.3984435) to (7.3602881 8.498963 5.3984435) 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) = 0.2915223 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022469497 estimated relative force accuracy = 6.7666223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.31754403 -3.8259802 -917.43325 -651.61945 -13427.542 174.63258 135.2761 -20.468725 -88.229199 -905.43622 -643.09839 -13251.954 172.34895 133.50713 -20.201061 Loop time of 1.062e-06 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 7.3621305000000001328 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 7.3621305000000001328 y final -8.501090400000000713 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 7.3621305000000001328 y final -8.501090400000000713 8.501090400000000713 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 7.3621305000000001328 y final -8.501090400000000713 8.501090400000000713 z final -5.3997947999999995616 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 7.3621305000000001328 y final -8.501090400000000713 8.501090400000000713 z final -5.3997947999999995616 5.3997947999999995616 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 7.3621305000000001328 y final -8.501090400000000713 8.501090400000000713 z final -5.3997947999999995616 5.3997947999999995616 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 7.3621305000000001328 y final -8.501090400000000713 8.501090400000000713 z final -5.3997947999999995616 5.3997947999999995616 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 7.3621305000000001328 y final -8.501090400000000713 8.501090400000000713 z final -5.3997947999999995616 5.3997947999999995616 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3621305 -8.498963 -5.3984435) to (7.3621305 8.498963 5.3984435) with tilt (0 0 0) triclinic box = (-7.3621305 -8.5010904 -5.3984435) to (7.3621305 8.5010904 5.3984435) with tilt (0 0 0) triclinic box = (-7.3621305 -8.5010904 -5.3997948) to (7.3621305 8.5010904 5.3997948) with tilt (0 0 0) triclinic box = (-7.3621305 -8.5010904 -5.3997948) to (7.3621305 8.5010904 5.3997948) with tilt (0 0 0) triclinic box = (-7.3621305 -8.5010904 -5.3997948) to (7.3621305 8.5010904 5.3997948) with tilt (0 0 0) triclinic box = (-7.3621305 -8.5010904 -5.3997948) to (7.3621305 8.5010904 5.3997948) 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) = 0.29150979 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022484926 estimated relative force accuracy = 6.7712686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.3217462 -3.8259475 -1746.5184 -1480.8279 -14270.087 174.65016 135.25781 -20.443212 -88.228445 -1723.6797 -1461.4635 -14083.481 172.3663 133.48908 -20.175882 Loop time of 7.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 7.3639728749999999735 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 7.3639728749999999735 y final -8.5032177999999998264 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 7.3639728749999999735 y final -8.5032177999999998264 8.5032177999999998264 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 7.3639728749999999735 y final -8.5032177999999998264 8.5032177999999998264 z final -5.401146100000000061 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 7.3639728749999999735 y final -8.5032177999999998264 8.5032177999999998264 z final -5.401146100000000061 5.401146100000000061 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 7.3639728749999999735 y final -8.5032177999999998264 8.5032177999999998264 z final -5.401146100000000061 5.401146100000000061 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 7.3639728749999999735 y final -8.5032177999999998264 8.5032177999999998264 z final -5.401146100000000061 5.401146100000000061 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 7.3639728749999999735 y final -8.5032177999999998264 8.5032177999999998264 z final -5.401146100000000061 5.401146100000000061 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3639729 -8.5010904 -5.3997948) to (7.3639729 8.5010904 5.3997948) with tilt (0 0 0) triclinic box = (-7.3639729 -8.5032178 -5.3997948) to (7.3639729 8.5032178 5.3997948) with tilt (0 0 0) triclinic box = (-7.3639729 -8.5032178 -5.4011461) to (7.3639729 8.5032178 5.4011461) with tilt (0 0 0) triclinic box = (-7.3639729 -8.5032178 -5.4011461) to (7.3639729 8.5032178 5.4011461) with tilt (0 0 0) triclinic box = (-7.3639729 -8.5032178 -5.4011461) to (7.3639729 8.5032178 5.4011461) with tilt (0 0 0) triclinic box = (-7.3639729 -8.5032178 -5.4011461) to (7.3639729 8.5032178 5.4011461) 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) = 0.29149728 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022500363 estimated relative force accuracy = 6.7759176e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.325948 -3.8259092 -2574.5914 -2309.0173 -15111.69 174.46546 135.14957 -20.432148 -88.227564 -2540.9241 -2278.8229 -14914.079 172.18402 133.38225 -20.164962 Loop time of 8.32e-07 on 1 procs for 0 steps with 216 atoms 240.4% 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 | | 8.32e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 7.3658152500000007024 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 7.3658152500000007024 y final -8.505345200000000716 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 7.3658152500000007024 y final -8.505345200000000716 8.505345200000000716 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 7.3658152500000007024 y final -8.505345200000000716 8.505345200000000716 z final -5.4024973999999996721 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 7.3658152500000007024 y final -8.505345200000000716 8.505345200000000716 z final -5.4024973999999996721 5.4024973999999996721 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 7.3658152500000007024 y final -8.505345200000000716 8.505345200000000716 z final -5.4024973999999996721 5.4024973999999996721 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 7.3658152500000007024 y final -8.505345200000000716 8.505345200000000716 z final -5.4024973999999996721 5.4024973999999996721 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 7.3658152500000007024 y final -8.505345200000000716 8.505345200000000716 z final -5.4024973999999996721 5.4024973999999996721 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3658153 -8.5032178 -5.4011461) to (7.3658153 8.5032178 5.4011461) with tilt (0 0 0) triclinic box = (-7.3658153 -8.5053452 -5.4011461) to (7.3658153 8.5053452 5.4011461) with tilt (0 0 0) triclinic box = (-7.3658153 -8.5053452 -5.4024974) to (7.3658153 8.5053452 5.4024974) with tilt (0 0 0) triclinic box = (-7.3658153 -8.5053452 -5.4024974) to (7.3658153 8.5053452 5.4024974) with tilt (0 0 0) triclinic box = (-7.3658153 -8.5053452 -5.4024974) to (7.3658153 8.5053452 5.4024974) with tilt (0 0 0) triclinic box = (-7.3658153 -8.5053452 -5.4024974) to (7.3658153 8.5053452 5.4024974) 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) = 0.28990152 grid = 20 24 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00025768921 estimated relative force accuracy = 7.760234e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18414 7200 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.7 | 14.7 | 14.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.3301483 -3.8258667 -3401.6674 -3136.1791 -15952.184 174.4575 135.101 -20.39916 -88.226582 -3357.1847 -3095.1681 -15743.582 172.17617 133.33432 -20.132406 Loop time of 7.82e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 7.367657625000000543 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 7.367657625000000543 y final -8.5074726000000016057 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 7.367657625000000543 y final -8.5074726000000016057 8.5074726000000016057 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 7.367657625000000543 y final -8.5074726000000016057 8.5074726000000016057 z final -5.4038487000000001714 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 7.367657625000000543 y final -8.5074726000000016057 8.5074726000000016057 z final -5.4038487000000001714 5.4038487000000001714 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 7.367657625000000543 y final -8.5074726000000016057 8.5074726000000016057 z final -5.4038487000000001714 5.4038487000000001714 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 7.367657625000000543 y final -8.5074726000000016057 8.5074726000000016057 z final -5.4038487000000001714 5.4038487000000001714 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 7.367657625000000543 y final -8.5074726000000016057 8.5074726000000016057 z final -5.4038487000000001714 5.4038487000000001714 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3676576 -8.5053452 -5.4024974) to (7.3676576 8.5053452 5.4024974) with tilt (0 0 0) triclinic box = (-7.3676576 -8.5074726 -5.4024974) to (7.3676576 8.5074726 5.4024974) with tilt (0 0 0) triclinic box = (-7.3676576 -8.5074726 -5.4038487) to (7.3676576 8.5074726 5.4038487) with tilt (0 0 0) triclinic box = (-7.3676576 -8.5074726 -5.4038487) to (7.3676576 8.5074726 5.4038487) with tilt (0 0 0) triclinic box = (-7.3676576 -8.5074726 -5.4038487) to (7.3676576 8.5074726 5.4038487) with tilt (0 0 0) triclinic box = (-7.3676576 -8.5074726 -5.4038487) to (7.3676576 8.5074726 5.4038487) 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) = 0.29147227 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022531266 estimated relative force accuracy = 6.7852237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.3343505 -3.8258054 -4225.0508 -3959.6117 -16791.298 174.34481 135.04291 -20.400171 -88.225168 -4169.8009 -3907.8329 -16571.722 172.06495 133.27699 -20.133403 Loop time of 7.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 7.3695000000000003837 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 7.3695000000000003837 y final -8.5096000000000007191 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 7.3695000000000003837 y final -8.5096000000000007191 8.5096000000000007191 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 7.3695000000000003837 y final -8.5096000000000007191 8.5096000000000007191 z final -5.4051999999999997826 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 7.3695000000000003837 y final -8.5096000000000007191 8.5096000000000007191 z final -5.4051999999999997826 5.4051999999999997826 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 7.3695000000000003837 y final -8.5096000000000007191 8.5096000000000007191 z final -5.4051999999999997826 5.4051999999999997826 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 7.3695000000000003837 y final -8.5096000000000007191 8.5096000000000007191 z final -5.4051999999999997826 5.4051999999999997826 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 7.3695000000000003837 y final -8.5096000000000007191 8.5096000000000007191 z final -5.4051999999999997826 5.4051999999999997826 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3695 -8.5074726 -5.4038487) to (7.3695 8.5074726 5.4038487) with tilt (0 0 0) triclinic box = (-7.3695 -8.5096 -5.4038487) to (7.3695 8.5096 5.4038487) with tilt (0 0 0) triclinic box = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) with tilt (0 0 0) triclinic box = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) with tilt (0 0 0) triclinic box = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) with tilt (0 0 0) triclinic box = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) 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) = 0.28987588 grid = 20 24 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00025804941 estimated relative force accuracy = 7.7710815e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18414 7200 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.7 | 14.7 | 14.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.33855242 -3.8257532 -5050.8109 -4785.534 -17630.128 174.25583 134.97391 -20.386214 -88.223965 -4984.7628 -4722.9549 -17399.584 171.97714 133.20889 -20.119629 Loop time of 7.32e-07 on 1 procs for 0 steps with 216 atoms 136.6% 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 | | 7.32e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 7.3713423750000011125 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 7.3713423750000011125 y final -8.5117274000000016088 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 7.3713423750000011125 y final -8.5117274000000016088 8.5117274000000016088 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 7.3713423750000011125 y final -8.5117274000000016088 8.5117274000000016088 z final -5.4065513000000002819 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 7.3713423750000011125 y final -8.5117274000000016088 8.5117274000000016088 z final -5.4065513000000002819 5.4065513000000002819 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 7.3713423750000011125 y final -8.5117274000000016088 8.5117274000000016088 z final -5.4065513000000002819 5.4065513000000002819 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 7.3713423750000011125 y final -8.5117274000000016088 8.5117274000000016088 z final -5.4065513000000002819 5.4065513000000002819 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 7.3713423750000011125 y final -8.5117274000000016088 8.5117274000000016088 z final -5.4065513000000002819 5.4065513000000002819 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3713424 -8.5096 -5.4052) to (7.3713424 8.5096 5.4052) with tilt (0 0 0) triclinic box = (-7.3713424 -8.5117274 -5.4052) to (7.3713424 8.5117274 5.4052) with tilt (0 0 0) triclinic box = (-7.3713424 -8.5117274 -5.4065513) to (7.3713424 8.5117274 5.4065513) with tilt (0 0 0) triclinic box = (-7.3713424 -8.5117274 -5.4065513) to (7.3713424 8.5117274 5.4065513) with tilt (0 0 0) triclinic box = (-7.3713424 -8.5117274 -5.4065513) to (7.3713424 8.5117274 5.4065513) with tilt (0 0 0) triclinic box = (-7.3713424 -8.5117274 -5.4065513) to (7.3713424 8.5117274 5.4065513) 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) = 0.29144726 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022562203 estimated relative force accuracy = 6.7945405e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.34275499 -3.8256917 -5875.2038 -5609.8708 -18465.917 174.31071 135.53556 -20.726109 -88.222546 -5798.3753 -5536.512 -18224.443 172.03129 133.76319 -20.455079 Loop time of 7.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 7.373184750000000065 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 7.373184750000000065 y final -8.5138548000000007221 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 7.373184750000000065 y final -8.5138548000000007221 8.5138548000000007221 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 7.373184750000000065 y final -8.5138548000000007221 8.5138548000000007221 z final -5.407902599999999893 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 7.373184750000000065 y final -8.5138548000000007221 8.5138548000000007221 z final -5.407902599999999893 5.407902599999999893 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 7.373184750000000065 y final -8.5138548000000007221 8.5138548000000007221 z final -5.407902599999999893 5.407902599999999893 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 7.373184750000000065 y final -8.5138548000000007221 8.5138548000000007221 z final -5.407902599999999893 5.407902599999999893 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 7.373184750000000065 y final -8.5138548000000007221 8.5138548000000007221 z final -5.407902599999999893 5.407902599999999893 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3731848 -8.5117274 -5.4065513) to (7.3731848 8.5117274 5.4065513) with tilt (0 0 0) triclinic box = (-7.3731848 -8.5138548 -5.4065513) to (7.3731848 8.5138548 5.4065513) with tilt (0 0 0) triclinic box = (-7.3731848 -8.5138548 -5.4079026) to (7.3731848 8.5138548 5.4079026) with tilt (0 0 0) triclinic box = (-7.3731848 -8.5138548 -5.4079026) to (7.3731848 8.5138548 5.4079026) with tilt (0 0 0) triclinic box = (-7.3731848 -8.5138548 -5.4079026) to (7.3731848 8.5138548 5.4079026) with tilt (0 0 0) triclinic box = (-7.3731848 -8.5138548 -5.4079026) to (7.3731848 8.5138548 5.4079026) 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) = 0.29143476 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022577685 estimated relative force accuracy = 6.7992029e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.34695739 -3.8256284 -6699.2203 -6434.1083 -19302.056 174.11794 134.85525 -20.348837 -88.221087 -6611.6163 -6349.9712 -19049.648 171.84105 133.09178 -20.082741 Loop time of 7.52e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 7.3750271250000007939 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 7.3750271250000007939 y final -8.5159822000000016118 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 7.3750271250000007939 y final -8.5159822000000016118 8.5159822000000016118 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 7.3750271250000007939 y final -8.5159822000000016118 8.5159822000000016118 z final -5.4092538999999995042 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 7.3750271250000007939 y final -8.5159822000000016118 8.5159822000000016118 z final -5.4092538999999995042 5.4092538999999995042 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 7.3750271250000007939 y final -8.5159822000000016118 8.5159822000000016118 z final -5.4092538999999995042 5.4092538999999995042 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 7.3750271250000007939 y final -8.5159822000000016118 8.5159822000000016118 z final -5.4092538999999995042 5.4092538999999995042 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 7.3750271250000007939 y final -8.5159822000000016118 8.5159822000000016118 z final -5.4092538999999995042 5.4092538999999995042 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3750271 -8.5138548 -5.4079026) to (7.3750271 8.5138548 5.4079026) with tilt (0 0 0) triclinic box = (-7.3750271 -8.5159822 -5.4079026) to (7.3750271 8.5159822 5.4079026) with tilt (0 0 0) triclinic box = (-7.3750271 -8.5159822 -5.4092539) to (7.3750271 8.5159822 5.4092539) with tilt (0 0 0) triclinic box = (-7.3750271 -8.5159822 -5.4092539) to (7.3750271 8.5159822 5.4092539) with tilt (0 0 0) triclinic box = (-7.3750271 -8.5159822 -5.4092539) to (7.3750271 8.5159822 5.4092539) with tilt (0 0 0) triclinic box = (-7.3750271 -8.5159822 -5.4092539) to (7.3750271 8.5159822 5.4092539) 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) = 0.29142226 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022593176 estimated relative force accuracy = 6.803868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.35116004 -3.825562 -7522.6731 -7257.6926 -20138.679 174.04302 134.81694 -20.341037 -88.219557 -7424.3011 -7162.7857 -19875.331 171.76711 133.05398 -20.075043 Loop time of 7.72e-07 on 1 procs for 0 steps with 216 atoms 259.1% 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 | | 7.72e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97212 ave 97212 max 97212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97212 Ave neighs/atom = 450.05556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 7.3768694999999997464 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 7.3768694999999997464 y final -8.5181095999999989488 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 7.3768694999999997464 y final -8.5181095999999989488 8.5181095999999989488 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 7.3768694999999997464 y final -8.5181095999999989488 8.5181095999999989488 z final -5.4106051999999991153 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 7.3768694999999997464 y final -8.5181095999999989488 8.5181095999999989488 z final -5.4106051999999991153 5.4106051999999991153 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 7.3768694999999997464 y final -8.5181095999999989488 8.5181095999999989488 z final -5.4106051999999991153 5.4106051999999991153 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 7.3768694999999997464 y final -8.5181095999999989488 8.5181095999999989488 z final -5.4106051999999991153 5.4106051999999991153 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 7.3768694999999997464 y final -8.5181095999999989488 8.5181095999999989488 z final -5.4106051999999991153 5.4106051999999991153 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3768695 -8.5159822 -5.4092539) to (7.3768695 8.5159822 5.4092539) with tilt (0 0 0) triclinic box = (-7.3768695 -8.5181096 -5.4092539) to (7.3768695 8.5181096 5.4092539) with tilt (0 0 0) triclinic box = (-7.3768695 -8.5181096 -5.4106052) to (7.3768695 8.5181096 5.4106052) with tilt (0 0 0) triclinic box = (-7.3768695 -8.5181096 -5.4106052) to (7.3768695 8.5181096 5.4106052) with tilt (0 0 0) triclinic box = (-7.3768695 -8.5181096 -5.4106052) to (7.3768695 8.5181096 5.4106052) with tilt (0 0 0) triclinic box = (-7.3768695 -8.5181096 -5.4106052) to (7.3768695 8.5181096 5.4106052) 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) = 0.29140976 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022608676 estimated relative force accuracy = 6.8085357e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.35536285 -3.8254914 -8345.3735 -8080.4836 -20974.522 173.95617 134.72664 -20.318884 -88.217929 -8236.2432 -7974.8173 -20700.244 171.68139 132.96486 -20.053179 Loop time of 7.22e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 7.3787118750000004752 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 7.3787118750000004752 y final -8.5202369999999998385 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 7.3787118750000004752 y final -8.5202369999999998385 8.5202369999999998385 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 7.3787118750000004752 y final -8.5202369999999998385 8.5202369999999998385 z final -5.4119564999999996147 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 7.3787118750000004752 y final -8.5202369999999998385 8.5202369999999998385 z final -5.4119564999999996147 5.4119564999999996147 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 7.3787118750000004752 y final -8.5202369999999998385 8.5202369999999998385 z final -5.4119564999999996147 5.4119564999999996147 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 7.3787118750000004752 y final -8.5202369999999998385 8.5202369999999998385 z final -5.4119564999999996147 5.4119564999999996147 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 7.3787118750000004752 y final -8.5202369999999998385 8.5202369999999998385 z final -5.4119564999999996147 5.4119564999999996147 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3787119 -8.5181096 -5.4106052) to (7.3787119 8.5181096 5.4106052) with tilt (0 0 0) triclinic box = (-7.3787119 -8.520237 -5.4106052) to (7.3787119 8.520237 5.4106052) with tilt (0 0 0) triclinic box = (-7.3787119 -8.520237 -5.4119565) to (7.3787119 8.520237 5.4119565) with tilt (0 0 0) triclinic box = (-7.3787119 -8.520237 -5.4119565) to (7.3787119 8.520237 5.4119565) with tilt (0 0 0) triclinic box = (-7.3787119 -8.520237 -5.4119565) to (7.3787119 8.520237 5.4119565) with tilt (0 0 0) triclinic box = (-7.3787119 -8.520237 -5.4119565) to (7.3787119 8.520237 5.4119565) 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) = 0.29139726 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022624185 estimated relative force accuracy = 6.8132062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.35956551 -3.8254152 -9167.2017 -8902.3935 -21809.409 173.89907 134.68268 -20.310206 -88.216171 -9047.3247 -8785.9793 -21524.213 171.62504 132.92147 -20.044615 Loop time of 7.62e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 7.3805542500000012041 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 7.3805542500000012041 y final -8.5223644000000007281 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 7.3805542500000012041 y final -8.5223644000000007281 8.5223644000000007281 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 7.3805542500000012041 y final -8.5223644000000007281 8.5223644000000007281 z final -5.413307800000000114 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 7.3805542500000012041 y final -8.5223644000000007281 8.5223644000000007281 z final -5.413307800000000114 5.413307800000000114 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 7.3805542500000012041 y final -8.5223644000000007281 8.5223644000000007281 z final -5.413307800000000114 5.413307800000000114 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 7.3805542500000012041 y final -8.5223644000000007281 8.5223644000000007281 z final -5.413307800000000114 5.413307800000000114 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 7.3805542500000012041 y final -8.5223644000000007281 8.5223644000000007281 z final -5.413307800000000114 5.413307800000000114 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3805543 -8.520237 -5.4119565) to (7.3805543 8.520237 5.4119565) with tilt (0 0 0) triclinic box = (-7.3805543 -8.5223644 -5.4119565) to (7.3805543 8.5223644 5.4119565) with tilt (0 0 0) triclinic box = (-7.3805543 -8.5223644 -5.4133078) to (7.3805543 8.5223644 5.4133078) with tilt (0 0 0) triclinic box = (-7.3805543 -8.5223644 -5.4133078) to (7.3805543 8.5223644 5.4133078) with tilt (0 0 0) triclinic box = (-7.3805543 -8.5223644 -5.4133078) to (7.3805543 8.5223644 5.4133078) with tilt (0 0 0) triclinic box = (-7.3805543 -8.5223644 -5.4133078) to (7.3805543 8.5223644 5.4133078) 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) = 0.29138476 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022639703 estimated relative force accuracy = 6.8178793e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.36376881 -3.8253348 -9988.2342 -9723.5432 -22643.551 173.8196 134.62503 -20.286841 -88.214316 -9857.6208 -9596.391 -22347.447 171.54661 132.86457 -20.021556 Loop time of 7.51e-07 on 1 procs for 0 steps with 216 atoms 133.2% 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 | | 7.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 7.3823966250000001565 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 7.3823966250000001565 y final -8.5244917999999998415 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 7.3823966250000001565 y final -8.5244917999999998415 8.5244917999999998415 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 7.3823966250000001565 y final -8.5244917999999998415 8.5244917999999998415 z final -5.4146590999999997251 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 7.3823966250000001565 y final -8.5244917999999998415 8.5244917999999998415 z final -5.4146590999999997251 5.4146590999999997251 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 7.3823966250000001565 y final -8.5244917999999998415 8.5244917999999998415 z final -5.4146590999999997251 5.4146590999999997251 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 7.3823966250000001565 y final -8.5244917999999998415 8.5244917999999998415 z final -5.4146590999999997251 5.4146590999999997251 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 7.3823966250000001565 y final -8.5244917999999998415 8.5244917999999998415 z final -5.4146590999999997251 5.4146590999999997251 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3823966 -8.5223644 -5.4133078) to (7.3823966 8.5223644 5.4133078) with tilt (0 0 0) triclinic box = (-7.3823966 -8.5244918 -5.4133078) to (7.3823966 8.5244918 5.4133078) with tilt (0 0 0) triclinic box = (-7.3823966 -8.5244918 -5.4146591) to (7.3823966 8.5244918 5.4146591) with tilt (0 0 0) triclinic box = (-7.3823966 -8.5244918 -5.4146591) to (7.3823966 8.5244918 5.4146591) with tilt (0 0 0) triclinic box = (-7.3823966 -8.5244918 -5.4146591) to (7.3823966 8.5244918 5.4146591) with tilt (0 0 0) triclinic box = (-7.3823966 -8.5244918 -5.4146591) to (7.3823966 8.5244918 5.4146591) 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) = 0.29137226 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002265523 estimated relative force accuracy = 6.8225551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.36797241 -3.8252488 -10808.437 -10543.843 -23476.815 173.74724 134.5607 -20.272527 -88.212333 -10667.098 -10405.964 -23169.815 171.4752 132.80108 -20.007429 Loop time of 7.91e-07 on 1 procs for 0 steps with 216 atoms 126.4% 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 | | 7.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 7.3842389999999999972 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 7.3842389999999999972 y final -8.5266192000000007312 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 7.3842389999999999972 y final -8.5266192000000007312 8.5266192000000007312 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 7.3842389999999999972 y final -8.5266192000000007312 8.5266192000000007312 z final -5.4160104000000002245 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 7.3842389999999999972 y final -8.5266192000000007312 8.5266192000000007312 z final -5.4160104000000002245 5.4160104000000002245 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 7.3842389999999999972 y final -8.5266192000000007312 8.5266192000000007312 z final -5.4160104000000002245 5.4160104000000002245 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 7.3842389999999999972 y final -8.5266192000000007312 8.5266192000000007312 z final -5.4160104000000002245 5.4160104000000002245 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 7.3842389999999999972 y final -8.5266192000000007312 8.5266192000000007312 z final -5.4160104000000002245 5.4160104000000002245 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.384239 -8.5244918 -5.4146591) to (7.384239 8.5244918 5.4146591) with tilt (0 0 0) triclinic box = (-7.384239 -8.5266192 -5.4146591) to (7.384239 8.5266192 5.4146591) with tilt (0 0 0) triclinic box = (-7.384239 -8.5266192 -5.4160104) to (7.384239 8.5266192 5.4160104) with tilt (0 0 0) triclinic box = (-7.384239 -8.5266192 -5.4160104) to (7.384239 8.5266192 5.4160104) with tilt (0 0 0) triclinic box = (-7.384239 -8.5266192 -5.4160104) to (7.384239 8.5266192 5.4160104) with tilt (0 0 0) triclinic box = (-7.384239 -8.5266192 -5.4160104) to (7.384239 8.5266192 5.4160104) 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) = 0.29135976 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022670765 estimated relative force accuracy = 6.8272336e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.3721757 -3.8251563 -11626.731 -11362.604 -24309.22 173.98992 134.48354 -20.277953 -88.2102 -11474.691 -11214.019 -23991.335 171.7147 132.72493 -20.012784 Loop time of 8.22e-07 on 1 procs for 0 steps with 216 atoms 121.7% 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 | | 8.22e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 7.3860813750000007261 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 7.3860813750000007261 y final -8.5287466000000016209 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 7.3860813750000007261 y final -8.5287466000000016209 8.5287466000000016209 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 7.3860813750000007261 y final -8.5287466000000016209 8.5287466000000016209 z final -5.4173616999999998356 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 7.3860813750000007261 y final -8.5287466000000016209 8.5287466000000016209 z final -5.4173616999999998356 5.4173616999999998356 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 7.3860813750000007261 y final -8.5287466000000016209 8.5287466000000016209 z final -5.4173616999999998356 5.4173616999999998356 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 7.3860813750000007261 y final -8.5287466000000016209 8.5287466000000016209 z final -5.4173616999999998356 5.4173616999999998356 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 7.3860813750000007261 y final -8.5287466000000016209 8.5287466000000016209 z final -5.4173616999999998356 5.4173616999999998356 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3860814 -8.5266192 -5.4160104) to (7.3860814 8.5266192 5.4160104) with tilt (0 0 0) triclinic box = (-7.3860814 -8.5287466 -5.4160104) to (7.3860814 8.5287466 5.4160104) with tilt (0 0 0) triclinic box = (-7.3860814 -8.5287466 -5.4173617) to (7.3860814 8.5287466 5.4173617) with tilt (0 0 0) triclinic box = (-7.3860814 -8.5287466 -5.4173617) to (7.3860814 8.5287466 5.4173617) with tilt (0 0 0) triclinic box = (-7.3860814 -8.5287466 -5.4173617) to (7.3860814 8.5287466 5.4173617) with tilt (0 0 0) triclinic box = (-7.3860814 -8.5287466 -5.4173617) to (7.3860814 8.5287466 5.4173617) 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) = 0.29134727 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002268631 estimated relative force accuracy = 6.8319148e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.37638324 -3.8250571 -12443.732 -12179.324 -25140.762 173.59525 134.44082 -20.232405 -88.207914 -12281.009 -12020.058 -24812.003 171.32519 132.68277 -19.967831 Loop time of 7.52e-07 on 1 procs for 0 steps with 216 atoms 266.0% 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97056 ave 97056 max 97056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97056 Ave neighs/atom = 449.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 7.3879237499999996786 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 7.3879237499999996786 y final -8.5308740000000007342 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 7.3879237499999996786 y final -8.5308740000000007342 8.5308740000000007342 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 7.3879237499999996786 y final -8.5308740000000007342 8.5308740000000007342 z final -5.4187129999999994467 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 7.3879237499999996786 y final -8.5308740000000007342 8.5308740000000007342 z final -5.4187129999999994467 5.4187129999999994467 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 7.3879237499999996786 y final -8.5308740000000007342 8.5308740000000007342 z final -5.4187129999999994467 5.4187129999999994467 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 7.3879237499999996786 y final -8.5308740000000007342 8.5308740000000007342 z final -5.4187129999999994467 5.4187129999999994467 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 7.3879237499999996786 y final -8.5308740000000007342 8.5308740000000007342 z final -5.4187129999999994467 5.4187129999999994467 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3879237 -8.5287466 -5.4173617) to (7.3879237 8.5287466 5.4173617) with tilt (0 0 0) triclinic box = (-7.3879237 -8.530874 -5.4173617) to (7.3879237 8.530874 5.4173617) with tilt (0 0 0) triclinic box = (-7.3879237 -8.530874 -5.418713) to (7.3879237 8.530874 5.418713) with tilt (0 0 0) triclinic box = (-7.3879237 -8.530874 -5.418713) to (7.3879237 8.530874 5.418713) with tilt (0 0 0) triclinic box = (-7.3879237 -8.530874 -5.418713) to (7.3879237 8.530874 5.418713) with tilt (0 0 0) triclinic box = (-7.3879237 -8.530874 -5.418713) to (7.3879237 8.530874 5.418713) 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) = 0.29133477 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022701863 estimated relative force accuracy = 6.8365986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.38058754 -3.8249566 -13261.43 -12997.15 -25971.589 173.52328 134.38976 -20.229912 -88.205595 -13088.014 -12827.19 -25631.966 171.25417 132.63238 -19.965371 Loop time of 7.71e-07 on 1 procs for 0 steps with 216 atoms 129.7% 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 | | 7.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96912 ave 96912 max 96912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96912 Ave neighs/atom = 448.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 7.3897661250000004074 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 7.3897661250000004074 y final -8.5330014000000016239 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 7.3897661250000004074 y final -8.5330014000000016239 8.5330014000000016239 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 7.3897661250000004074 y final -8.5330014000000016239 8.5330014000000016239 z final -5.4200642999999999461 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 7.3897661250000004074 y final -8.5330014000000016239 8.5330014000000016239 z final -5.4200642999999999461 5.4200642999999999461 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 7.3897661250000004074 y final -8.5330014000000016239 8.5330014000000016239 z final -5.4200642999999999461 5.4200642999999999461 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 7.3897661250000004074 y final -8.5330014000000016239 8.5330014000000016239 z final -5.4200642999999999461 5.4200642999999999461 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 7.3897661250000004074 y final -8.5330014000000016239 8.5330014000000016239 z final -5.4200642999999999461 5.4200642999999999461 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3897661 -8.530874 -5.418713) to (7.3897661 8.530874 5.418713) with tilt (0 0 0) triclinic box = (-7.3897661 -8.5330014 -5.418713) to (7.3897661 8.5330014 5.418713) with tilt (0 0 0) triclinic box = (-7.3897661 -8.5330014 -5.4200643) to (7.3897661 8.5330014 5.4200643) with tilt (0 0 0) triclinic box = (-7.3897661 -8.5330014 -5.4200643) to (7.3897661 8.5330014 5.4200643) with tilt (0 0 0) triclinic box = (-7.3897661 -8.5330014 -5.4200643) to (7.3897661 8.5330014 5.4200643) with tilt (0 0 0) triclinic box = (-7.3897661 -8.5330014 -5.4200643) to (7.3897661 8.5330014 5.4200643) 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) = 0.29132228 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022717425 estimated relative force accuracy = 6.8412851e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.38479151 -3.8248453 -14078.097 -13813.919 -26796.559 173.45599 134.33125 -20.21233 -88.203028 -13894.001 -13633.278 -26446.148 171.18775 132.57463 -19.948019 Loop time of 8.01e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96912 ave 96912 max 96912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96912 Ave neighs/atom = 448.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 7.3916084999999993599 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 7.3916084999999993599 y final -8.5351287999999989609 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 7.3916084999999993599 y final -8.5351287999999989609 8.5351287999999989609 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 7.3916084999999993599 y final -8.5351287999999989609 8.5351287999999989609 z final -5.4214155999999995572 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 7.3916084999999993599 y final -8.5351287999999989609 8.5351287999999989609 z final -5.4214155999999995572 5.4214155999999995572 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 7.3916084999999993599 y final -8.5351287999999989609 8.5351287999999989609 z final -5.4214155999999995572 5.4214155999999995572 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 7.3916084999999993599 y final -8.5351287999999989609 8.5351287999999989609 z final -5.4214155999999995572 5.4214155999999995572 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 7.3916084999999993599 y final -8.5351287999999989609 8.5351287999999989609 z final -5.4214155999999995572 5.4214155999999995572 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3916085 -8.5330014 -5.4200643) to (7.3916085 8.5330014 5.4200643) with tilt (0 0 0) triclinic box = (-7.3916085 -8.5351288 -5.4200643) to (7.3916085 8.5351288 5.4200643) with tilt (0 0 0) triclinic box = (-7.3916085 -8.5351288 -5.4214156) to (7.3916085 8.5351288 5.4214156) with tilt (0 0 0) triclinic box = (-7.3916085 -8.5351288 -5.4214156) to (7.3916085 8.5351288 5.4214156) with tilt (0 0 0) triclinic box = (-7.3916085 -8.5351288 -5.4214156) to (7.3916085 8.5351288 5.4214156) with tilt (0 0 0) triclinic box = (-7.3916085 -8.5351288 -5.4214156) to (7.3916085 8.5351288 5.4214156) 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) = 0.29130979 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022732996 estimated relative force accuracy = 6.8459743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.388996 -3.8247355 -14894.35 -14630.239 -27625.671 173.37761 134.26321 -20.192379 -88.200496 -14699.58 -14438.923 -27264.418 171.1104 132.50749 -19.928329 Loop time of 8.02e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96912 ave 96912 max 96912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96912 Ave neighs/atom = 448.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 7.3934508750000000887 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 7.3934508750000000887 y final -8.5372561999999998505 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 7.3934508750000000887 y final -8.5372561999999998505 8.5372561999999998505 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 7.3934508750000000887 y final -8.5372561999999998505 8.5372561999999998505 z final -5.4227669000000000565 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 7.3934508750000000887 y final -8.5372561999999998505 8.5372561999999998505 z final -5.4227669000000000565 5.4227669000000000565 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 7.3934508750000000887 y final -8.5372561999999998505 8.5372561999999998505 z final -5.4227669000000000565 5.4227669000000000565 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 7.3934508750000000887 y final -8.5372561999999998505 8.5372561999999998505 z final -5.4227669000000000565 5.4227669000000000565 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 7.3934508750000000887 y final -8.5372561999999998505 8.5372561999999998505 z final -5.4227669000000000565 5.4227669000000000565 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3934509 -8.5351288 -5.4214156) to (7.3934509 8.5351288 5.4214156) with tilt (0 0 0) triclinic box = (-7.3934509 -8.5372562 -5.4214156) to (7.3934509 8.5372562 5.4214156) with tilt (0 0 0) triclinic box = (-7.3934509 -8.5372562 -5.4227669) to (7.3934509 8.5372562 5.4227669) with tilt (0 0 0) triclinic box = (-7.3934509 -8.5372562 -5.4227669) to (7.3934509 8.5372562 5.4227669) with tilt (0 0 0) triclinic box = (-7.3934509 -8.5372562 -5.4227669) to (7.3934509 8.5372562 5.4227669) with tilt (0 0 0) triclinic box = (-7.3934509 -8.5372562 -5.4227669) to (7.3934509 8.5372562 5.4227669) 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) = 0.28970935 grid = 20 24 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00026040044 estimated relative force accuracy = 7.8418818e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18414 7200 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.7 | 14.7 | 14.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.3932007 -3.8246201 -15709.415 -15445.422 -28453.426 173.3064 134.21844 -20.178301 -88.197834 -15503.988 -15243.447 -28081.348 171.04012 132.4633 -19.914435 Loop time of 9.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96696 ave 96696 max 96696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96696 Ave neighs/atom = 447.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 7.3952932500000008176 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 7.3952932500000008176 y final -8.5393836000000007402 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 7.3952932500000008176 y final -8.5393836000000007402 8.5393836000000007402 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 7.3952932500000008176 y final -8.5393836000000007402 8.5393836000000007402 z final -5.4241181999999996677 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 7.3952932500000008176 y final -8.5393836000000007402 8.5393836000000007402 z final -5.4241181999999996677 5.4241181999999996677 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 7.3952932500000008176 y final -8.5393836000000007402 8.5393836000000007402 z final -5.4241181999999996677 5.4241181999999996677 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 7.3952932500000008176 y final -8.5393836000000007402 8.5393836000000007402 z final -5.4241181999999996677 5.4241181999999996677 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 7.3952932500000008176 y final -8.5393836000000007402 8.5393836000000007402 z final -5.4241181999999996677 5.4241181999999996677 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3952933 -8.5372562 -5.4227669) to (7.3952933 8.5372562 5.4227669) with tilt (0 0 0) triclinic box = (-7.3952933 -8.5393836 -5.4227669) to (7.3952933 8.5393836 5.4227669) with tilt (0 0 0) triclinic box = (-7.3952933 -8.5393836 -5.4241182) to (7.3952933 8.5393836 5.4241182) with tilt (0 0 0) triclinic box = (-7.3952933 -8.5393836 -5.4241182) to (7.3952933 8.5393836 5.4241182) with tilt (0 0 0) triclinic box = (-7.3952933 -8.5393836 -5.4241182) to (7.3952933 8.5393836 5.4241182) with tilt (0 0 0) triclinic box = (-7.3952933 -8.5393836 -5.4241182) to (7.3952933 8.5393836 5.4241182) 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) = 0.29128481 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022764165 estimated relative force accuracy = 6.8553608e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.3974057 -3.8245005 -16524.082 -16260.197 -29281.422 173.23745 134.16095 -20.167506 -88.195078 -16308.001 -16047.567 -28898.517 170.97207 132.40657 -19.903781 Loop time of 8.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96552 ave 96552 max 96552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96552 Ave neighs/atom = 447 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 7.3971356249999997701 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 7.3971356249999997701 y final -8.5415109999999998536 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 7.3971356249999997701 y final -8.5415109999999998536 8.5415109999999998536 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 7.3971356249999997701 y final -8.5415109999999998536 8.5415109999999998536 z final -5.4254694999999992788 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 7.3971356249999997701 y final -8.5415109999999998536 8.5415109999999998536 z final -5.4254694999999992788 5.4254694999999992788 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 7.3971356249999997701 y final -8.5415109999999998536 8.5415109999999998536 z final -5.4254694999999992788 5.4254694999999992788 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 7.3971356249999997701 y final -8.5415109999999998536 8.5415109999999998536 z final -5.4254694999999992788 5.4254694999999992788 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 7.3971356249999997701 y final -8.5415109999999998536 8.5415109999999998536 z final -5.4254694999999992788 5.4254694999999992788 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3971356 -8.5393836 -5.4241182) to (7.3971356 8.5393836 5.4241182) with tilt (0 0 0) triclinic box = (-7.3971356 -8.541511 -5.4241182) to (7.3971356 8.541511 5.4241182) with tilt (0 0 0) triclinic box = (-7.3971356 -8.541511 -5.4254695) to (7.3971356 8.541511 5.4254695) with tilt (0 0 0) triclinic box = (-7.3971356 -8.541511 -5.4254695) to (7.3971356 8.541511 5.4254695) with tilt (0 0 0) triclinic box = (-7.3971356 -8.541511 -5.4254695) to (7.3971356 8.541511 5.4254695) with tilt (0 0 0) triclinic box = (-7.3971356 -8.541511 -5.4254695) to (7.3971356 8.541511 5.4254695) 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) = 0.29127232 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022779763 estimated relative force accuracy = 6.860058e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.40161063 -3.8243755 -17337.755 -17073.96 -30108.073 173.16217 134.08601 -20.147869 -88.192196 -17111.034 -16850.688 -29714.358 170.89778 132.3326 -19.884401 Loop time of 8.71e-07 on 1 procs for 0 steps with 216 atoms 114.8% 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 | | 8.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96552 ave 96552 max 96552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96552 Ave neighs/atom = 447 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 7.3989780000000004989 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 7.3989780000000004989 y final -8.5436384000000007433 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 7.3989780000000004989 y final -8.5436384000000007433 8.5436384000000007433 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 7.3989780000000004989 y final -8.5436384000000007433 8.5436384000000007433 z final -5.4268207999999997782 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 7.3989780000000004989 y final -8.5436384000000007433 8.5436384000000007433 z final -5.4268207999999997782 5.4268207999999997782 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 7.3989780000000004989 y final -8.5436384000000007433 8.5436384000000007433 z final -5.4268207999999997782 5.4268207999999997782 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 7.3989780000000004989 y final -8.5436384000000007433 8.5436384000000007433 z final -5.4268207999999997782 5.4268207999999997782 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 7.3989780000000004989 y final -8.5436384000000007433 8.5436384000000007433 z final -5.4268207999999997782 5.4268207999999997782 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.398978 -8.541511 -5.4254695) to (7.398978 8.541511 5.4254695) with tilt (0 0 0) triclinic box = (-7.398978 -8.5436384 -5.4254695) to (7.398978 8.5436384 5.4254695) with tilt (0 0 0) triclinic box = (-7.398978 -8.5436384 -5.4268208) to (7.398978 8.5436384 5.4268208) with tilt (0 0 0) triclinic box = (-7.398978 -8.5436384 -5.4268208) to (7.398978 8.5436384 5.4268208) with tilt (0 0 0) triclinic box = (-7.398978 -8.5436384 -5.4268208) to (7.398978 8.5436384 5.4268208) with tilt (0 0 0) triclinic box = (-7.398978 -8.5436384 -5.4268208) to (7.398978 8.5436384 5.4268208) 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) = 0.29125983 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002279537 estimated relative force accuracy = 6.864758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.40581612 -3.8242457 -18150.556 -17886.882 -30933.812 173.09218 134.03494 -20.13796 -88.189201 -17913.206 -17652.98 -30529.299 170.82869 132.2822 -19.874622 Loop time of 8.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96456 ave 96456 max 96456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96456 Ave neighs/atom = 446.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 7.4008203750000012278 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 7.4008203750000012278 y final -8.545765800000001633 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 7.4008203750000012278 y final -8.545765800000001633 8.545765800000001633 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 7.4008203750000012278 y final -8.545765800000001633 8.545765800000001633 z final -5.4281721000000002775 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 7.4008203750000012278 y final -8.545765800000001633 8.545765800000001633 z final -5.4281721000000002775 5.4281721000000002775 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 7.4008203750000012278 y final -8.545765800000001633 8.545765800000001633 z final -5.4281721000000002775 5.4281721000000002775 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 7.4008203750000012278 y final -8.545765800000001633 8.545765800000001633 z final -5.4281721000000002775 5.4281721000000002775 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 7.4008203750000012278 y final -8.545765800000001633 8.545765800000001633 z final -5.4281721000000002775 5.4281721000000002775 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.4008204 -8.5436384 -5.4268208) to (7.4008204 8.5436384 5.4268208) with tilt (0 0 0) triclinic box = (-7.4008204 -8.5457658 -5.4268208) to (7.4008204 8.5457658 5.4268208) with tilt (0 0 0) triclinic box = (-7.4008204 -8.5457658 -5.4281721) to (7.4008204 8.5457658 5.4281721) with tilt (0 0 0) triclinic box = (-7.4008204 -8.5457658 -5.4281721) to (7.4008204 8.5457658 5.4281721) with tilt (0 0 0) triclinic box = (-7.4008204 -8.5457658 -5.4281721) to (7.4008204 8.5457658 5.4281721) with tilt (0 0 0) triclinic box = (-7.4008204 -8.5457658 -5.4281721) to (7.4008204 8.5457658 5.4281721) 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) = 0.28965816 grid = 20 24 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00026112721 estimated relative force accuracy = 7.8637683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18414 7200 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.7 | 14.7 | 14.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.41002192 -3.8241109 -18962.547 -18698.939 -31758.296 173.01615 133.97825 -20.108791 -88.186094 -18714.579 -18454.418 -31343.001 170.75366 132.22625 -19.845834 Loop time of 8.92e-07 on 1 procs for 0 steps with 216 atoms 112.1% 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 | | 8.92e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96264 ave 96264 max 96264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96264 Ave neighs/atom = 445.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 7.4026627500000001803 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 7.4026627500000001803 y final -8.5478932000000007463 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 7.4026627500000001803 y final -8.5478932000000007463 8.5478932000000007463 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 7.4026627500000001803 y final -8.5478932000000007463 8.5478932000000007463 z final -5.4295233999999998886 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 7.4026627500000001803 y final -8.5478932000000007463 8.5478932000000007463 z final -5.4295233999999998886 5.4295233999999998886 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 7.4026627500000001803 y final -8.5478932000000007463 8.5478932000000007463 z final -5.4295233999999998886 5.4295233999999998886 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 7.4026627500000001803 y final -8.5478932000000007463 8.5478932000000007463 z final -5.4295233999999998886 5.4295233999999998886 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 7.4026627500000001803 y final -8.5478932000000007463 8.5478932000000007463 z final -5.4295233999999998886 5.4295233999999998886 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.4026628 -8.5457658 -5.4281721) to (7.4026628 8.5457658 5.4281721) with tilt (0 0 0) triclinic box = (-7.4026628 -8.5478932 -5.4281721) to (7.4026628 8.5478932 5.4281721) with tilt (0 0 0) triclinic box = (-7.4026628 -8.5478932 -5.4295234) to (7.4026628 8.5478932 5.4295234) with tilt (0 0 0) triclinic box = (-7.4026628 -8.5478932 -5.4295234) to (7.4026628 8.5478932 5.4295234) with tilt (0 0 0) triclinic box = (-7.4026628 -8.5478932 -5.4295234) to (7.4026628 8.5478932 5.4295234) with tilt (0 0 0) triclinic box = (-7.4026628 -8.5478932 -5.4295234) to (7.4026628 8.5478932 5.4295234) 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) = 0.29123486 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002282661 estimated relative force accuracy = 6.8741659e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.41422884 -3.823968 -19772.715 -19509.482 -32582.57 172.93292 134.0311 -20.175914 -88.182797 -19514.152 -19254.362 -32156.497 170.67152 132.27841 -19.912079 Loop time of 1.102e-06 on 1 procs for 0 steps with 216 atoms 272.2% 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 | | 1.102e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96264 ave 96264 max 96264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96264 Ave neighs/atom = 445.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 7.4045051250000009091 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 7.4045051250000009091 y final -8.550020600000001636 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 7.4045051250000009091 y final -8.550020600000001636 8.550020600000001636 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 7.4045051250000009091 y final -8.550020600000001636 8.550020600000001636 z final -5.4308747000000003879 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 7.4045051250000009091 y final -8.550020600000001636 8.550020600000001636 z final -5.4308747000000003879 5.4308747000000003879 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 7.4045051250000009091 y final -8.550020600000001636 8.550020600000001636 z final -5.4308747000000003879 5.4308747000000003879 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 7.4045051250000009091 y final -8.550020600000001636 8.550020600000001636 z final -5.4308747000000003879 5.4308747000000003879 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 7.4045051250000009091 y final -8.550020600000001636 8.550020600000001636 z final -5.4308747000000003879 5.4308747000000003879 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.4045051 -8.5478932 -5.4295234) to (7.4045051 8.5478932 5.4295234) with tilt (0 0 0) triclinic box = (-7.4045051 -8.5500206 -5.4295234) to (7.4045051 8.5500206 5.4295234) with tilt (0 0 0) triclinic box = (-7.4045051 -8.5500206 -5.4308747) to (7.4045051 8.5500206 5.4308747) with tilt (0 0 0) triclinic box = (-7.4045051 -8.5500206 -5.4308747) to (7.4045051 8.5500206 5.4308747) with tilt (0 0 0) triclinic box = (-7.4045051 -8.5500206 -5.4308747) to (7.4045051 8.5500206 5.4308747) with tilt (0 0 0) triclinic box = (-7.4045051 -8.5500206 -5.4308747) to (7.4045051 8.5500206 5.4308747) 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) = 0.29122237 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022842244 estimated relative force accuracy = 6.8788738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.41843578 -3.8238186 -20581.209 -20317.841 -33405.765 172.86674 133.85866 -20.087333 -88.179352 -20312.074 -20052.15 -32968.927 170.60621 132.10823 -19.824656 Loop time of 1.153e-06 on 1 procs for 0 steps with 216 atoms 260.2% 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 | | 1.153e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96264 ave 96264 max 96264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96264 Ave neighs/atom = 445.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 7.4063474999999998616 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 7.4063474999999998616 y final -8.552147999999998973 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 7.4063474999999998616 y final -8.552147999999998973 8.552147999999998973 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 7.4063474999999998616 y final -8.552147999999998973 8.552147999999998973 z final -5.4322259999999991109 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 7.4063474999999998616 y final -8.552147999999998973 8.552147999999998973 z final -5.4322259999999991109 5.4322259999999991109 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 7.4063474999999998616 y final -8.552147999999998973 8.552147999999998973 z final -5.4322259999999991109 5.4322259999999991109 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 7.4063474999999998616 y final -8.552147999999998973 8.552147999999998973 z final -5.4322259999999991109 5.4322259999999991109 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 7.4063474999999998616 y final -8.552147999999998973 8.552147999999998973 z final -5.4322259999999991109 5.4322259999999991109 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.4063475 -8.5500206 -5.4308747) to (7.4063475 8.5500206 5.4308747) with tilt (0 0 0) triclinic box = (-7.4063475 -8.552148 -5.4308747) to (7.4063475 8.552148 5.4308747) with tilt (0 0 0) triclinic box = (-7.4063475 -8.552148 -5.432226) to (7.4063475 8.552148 5.432226) with tilt (0 0 0) triclinic box = (-7.4063475 -8.552148 -5.432226) to (7.4063475 8.552148 5.432226) with tilt (0 0 0) triclinic box = (-7.4063475 -8.552148 -5.432226) to (7.4063475 8.552148 5.432226) with tilt (0 0 0) triclinic box = (-7.4063475 -8.552148 -5.432226) to (7.4063475 8.552148 5.432226) 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) = 0.29120989 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022857886 estimated relative force accuracy = 6.8835845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.42264192 -3.8236696 -21390.891 -21127.603 -34228.308 172.79497 133.79646 -20.071978 -88.175916 -21111.168 -20851.323 -33780.714 170.53538 132.04684 -19.809502 Loop time of 1.052e-06 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96120 ave 96120 max 96120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96120 Ave neighs/atom = 445 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 19.174355101852334826 found at scale 0.9972499999999999698 at step number -11 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 -7.34923387500000036 $(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 -7.34923387500000036 7.34923387500000036 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 -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 $(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 -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 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 -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 z final -5.3903356999999996191 $(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 -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 z final -5.3903356999999996191 5.3903356999999996191 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 -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 z final -5.3903356999999996191 5.3903356999999996191 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 z final -5.3903356999999996191 5.3903356999999996191 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 z final -5.3903356999999996191 5.3903356999999996191 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3492339 -8.552148 -5.432226) to (7.3492339 8.552148 5.432226) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.432226) to (7.3492339 8.4861986 5.432226) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3903357) to (7.3492339 8.4861986 5.3903357) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3903357) to (7.3492339 8.4861986 5.3903357) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3903357) to (7.3492339 8.4861986 5.3903357) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3903357) to (7.3492339 8.4861986 5.3903357) 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) = 0.29159737 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022377111 estimated relative force accuracy = 6.7388005e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 15.91 | 15.91 | 15.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -3.8260738 4075.9122 4342.3037 -8359.9307 175.12532 135.68079 -20.646927 -88.231358 4022.6126 4285.5205 -8250.6101 172.83525 133.90653 -20.376933 50 0 -3.8263111 307.12607 316.80828 -592.64804 49.360851 1.5112607 0.45615501 -88.236831 303.10987 312.66547 -584.89814 48.715372 1.4914983 0.45018999 Loop time of 0.643138 on 1 procs for 50 steps with 216 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.2313579319351 -88.2368308052436 -88.2368308052436 Force two-norm initial, final = 397.44069 28.711117 Force max component initial, final = 323.6108 23.046276 Final line search alpha, max atom move = 2.1186991e-09 4.8828125e-08 Iterations, force evaluations = 50 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25766 | 0.25766 | 0.25766 | 0.0 | 40.06 Bond | 0.047072 | 0.047072 | 0.047072 | 0.0 | 7.32 Kspace | 0.12364 | 0.12364 | 0.12364 | 0.0 | 19.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030015 | 0.0030015 | 0.0030015 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016267 | 0.00016267 | 0.00016267 | 0.0 | 0.03 Other | | 0.2116 | | | 32.90 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29160921 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022353139 estimated relative force accuracy = 6.7315813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 50 0.30970202 -3.8263111 307.12355 316.8058 -592.65016 49.360859 1.5112615 0.45613156 -88.236831 303.10738 312.66302 -584.90023 48.71538 1.4914992 0.45016685 143 0.00080258247 -3.8281279 1824.8399 1697.3622 -8955.4958 -51.3478 -60.781752 -1.2985379 -88.278728 1800.977 1675.1662 -8838.3871 -50.676339 -59.986925 -1.2815572 Loop time of 0.420121 on 1 procs for 93 steps with 216 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.2368308546045 -88.2787278782554 -88.2787278434148 Force two-norm initial, final = 92.246529 0.22691179 Force max component initial, final = 7.1418982 0.018507992 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 93 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24974 | 0.24974 | 0.24974 | 0.0 | 59.45 Bond | 0.044378 | 0.044378 | 0.044378 | 0.0 | 10.56 Kspace | 0.12223 | 0.12223 | 0.12223 | 0.0 | 29.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028823 | 0.0028823 | 0.0028823 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000887 | | | 0.21 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 2 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.3656009284660672876 variable xhi_orig string $(xhi) variable xhi_orig string 7.3656009284660672876 variable ylo_orig string $(ylo) variable ylo_orig string -8.5061032179532389819 variable yhi_orig string $(yhi) variable yhi_orig string 8.5061032179532389819 variable zlo_orig string $(zlo) variable zlo_orig string -5.3662965925379015886 variable zhi_orig string $(zhi) variable zhi_orig string 5.3662965925379015886 variable xy_orig string $(xy) variable xy_orig string 0.0018507081371243125096 variable xz_orig string $(xz) variable xz_orig string 0.0010403659546683163145 variable yz_orig string $(yz) variable yz_orig string -9.5381879484049471329e-05 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3287729238237373508 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3287729238237373508 7.3287729238237373508 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3287729238237373508 7.3287729238237373508 y final -8.4635727018634732133 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3287729238237373508 7.3287729238237373508 y final -8.4635727018634732133 8.4635727018634732133 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3287729238237373508 7.3287729238237373508 y final -8.4635727018634732133 8.4635727018634732133 z final -5.3394651095752116987 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3287729238237373508 7.3287729238237373508 y final -8.4635727018634732133 8.4635727018634732133 z final -5.3394651095752116987 5.3394651095752116987 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3287729238237373508 7.3287729238237373508 y final -8.4635727018634732133 8.4635727018634732133 z final -5.3394651095752116987 5.3394651095752116987 xy final 0.0018414545964386909351 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3287729238237373508 7.3287729238237373508 y final -8.4635727018634732133 8.4635727018634732133 z final -5.3394651095752116987 5.3394651095752116987 xy final 0.0018414545964386909351 xz final 0.0010351641248949746636 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3287729238237373508 7.3287729238237373508 y final -8.4635727018634732133 8.4635727018634732133 z final -5.3394651095752116987 5.3394651095752116987 xy final 0.0018414545964386909351 xz final 0.0010351641248949746636 yz final -9.4904970086629228919e-05 remap Changing box ... triclinic box = (-7.3287729 -8.5061032 -5.3662966) to (7.3287729 8.5061032 5.3662966) with tilt (0.0018507081 0.001040366 -9.5381879e-05) triclinic box = (-7.3287729 -8.4635727 -5.3662966) to (7.3287729 8.4635727 5.3662966) with tilt (0.0018507081 0.001040366 -9.5381879e-05) triclinic box = (-7.3287729 -8.4635727 -5.3394651) to (7.3287729 8.4635727 5.3394651) with tilt (0.0018507081 0.001040366 -9.5381879e-05) triclinic box = (-7.3287729 -8.4635727 -5.3394651) to (7.3287729 8.4635727 5.3394651) with tilt (0.0018414546 0.001040366 -9.5381879e-05) triclinic box = (-7.3287729 -8.4635727 -5.3394651) to (7.3287729 8.4635727 5.3394651) with tilt (0.0018414546 0.0010351641 -9.5381879e-05) triclinic box = (-7.3287729 -8.4635727 -5.3394651) to (7.3287729 8.4635727 5.3394651) with tilt (0.0018414546 0.0010351641 -9.490497e-05) 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) = 0.29185899 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022048657 estimated relative force accuracy = 6.6398877e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.097489647 -3.8273861 18664.785 18538.07 8121.692 -51.170864 -60.284089 -1.3427381 -88.261621 18420.711 18295.653 8015.4868 -50.501717 -59.49577 -1.3251794 Loop time of 1.052e-06 on 1 procs for 0 steps with 216 atoms 285.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101952 ave 101952 max 101952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101952 Ave neighs/atom = 472 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14910.616822606671121 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 -7.3306143240558530039 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3306143240558530039 7.3306143240558530039 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3306143240558530039 7.3306143240558530039 y final -8.4656992276679616793 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3306143240558530039 7.3306143240558530039 y final -8.4656992276679616793 8.4656992276679616793 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3306143240558530039 7.3306143240558530039 y final -8.4656992276679616793 8.4656992276679616793 z final -5.3408066837233461044 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3306143240558530039 7.3306143240558530039 y final -8.4656992276679616793 8.4656992276679616793 z final -5.3408066837233461044 5.3408066837233461044 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3306143240558530039 7.3306143240558530039 y final -8.4656992276679616793 8.4656992276679616793 z final -5.3408066837233461044 5.3408066837233461044 xy final 0.0018419172734729719054 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3306143240558530039 7.3306143240558530039 y final -8.4656992276679616793 8.4656992276679616793 z final -5.3408066837233461044 5.3408066837233461044 xy final 0.0018419172734729719054 xz final 0.0010354242163836417569 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3306143240558530039 7.3306143240558530039 y final -8.4656992276679616793 8.4656992276679616793 z final -5.3408066837233461044 5.3408066837233461044 xy final 0.0018419172734729719054 xz final 0.0010354242163836417569 yz final -9.492881555650023223e-05 remap Changing box ... triclinic box = (-7.3306143 -8.4635727 -5.3394651) to (7.3306143 8.4635727 5.3394651) with tilt (0.0018414546 0.0010351641 -9.490497e-05) triclinic box = (-7.3306143 -8.4656992 -5.3394651) to (7.3306143 8.4656992 5.3394651) with tilt (0.0018414546 0.0010351641 -9.490497e-05) triclinic box = (-7.3306143 -8.4656992 -5.3408067) to (7.3306143 8.4656992 5.3408067) with tilt (0.0018414546 0.0010351641 -9.490497e-05) triclinic box = (-7.3306143 -8.4656992 -5.3408067) to (7.3306143 8.4656992 5.3408067) with tilt (0.0018419173 0.0010351641 -9.490497e-05) triclinic box = (-7.3306143 -8.4656992 -5.3408067) to (7.3306143 8.4656992 5.3408067) with tilt (0.0018419173 0.0010354242 -9.490497e-05) triclinic box = (-7.3306143 -8.4656992 -5.3408067) to (7.3306143 8.4656992 5.3408067) with tilt (0.0018419173 0.0010354242 -9.4928816e-05) 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) = 0.29184649 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022063798 estimated relative force accuracy = 6.6444471e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.092600347 -3.8274706 17814.325 17687.588 7259.4537 -51.184846 -60.308644 -1.3372684 -88.263571 17581.372 17456.292 7164.5237 -50.515516 -59.520004 -1.3197813 Loop time of 9.32e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101952 ave 101952 max 101952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101952 Ave neighs/atom = 472 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14067.395960095311239 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 -7.3324557242879704333 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3324557242879704333 7.3324557242879704333 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3324557242879704333 7.3324557242879704333 y final -8.4678257534724501454 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3324557242879704333 7.3324557242879704333 y final -8.4678257534724501454 8.4678257534724501454 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3324557242879704333 7.3324557242879704333 y final -8.4678257534724501454 8.4678257534724501454 z final -5.3421482578714813982 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3324557242879704333 7.3324557242879704333 y final -8.4678257534724501454 8.4678257534724501454 z final -5.3421482578714813982 5.3421482578714813982 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3324557242879704333 7.3324557242879704333 y final -8.4678257534724501454 8.4678257534724501454 z final -5.3421482578714813982 5.3421482578714813982 xy final 0.0018423799505072530926 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3324557242879704333 7.3324557242879704333 y final -8.4678257534724501454 8.4678257534724501454 z final -5.3421482578714813982 5.3421482578714813982 xy final 0.0018423799505072530926 xz final 0.0010356843078723088503 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3324557242879704333 7.3324557242879704333 y final -8.4678257534724501454 8.4678257534724501454 z final -5.3421482578714813982 5.3421482578714813982 xy final 0.0018423799505072530926 xz final 0.0010356843078723088503 yz final -9.4952661026371249094e-05 remap Changing box ... triclinic box = (-7.3324557 -8.4656992 -5.3408067) to (7.3324557 8.4656992 5.3408067) with tilt (0.0018419173 0.0010354242 -9.4928816e-05) triclinic box = (-7.3324557 -8.4678258 -5.3408067) to (7.3324557 8.4678258 5.3408067) with tilt (0.0018419173 0.0010354242 -9.4928816e-05) triclinic box = (-7.3324557 -8.4678258 -5.3421483) to (7.3324557 8.4678258 5.3421483) with tilt (0.0018419173 0.0010354242 -9.4928816e-05) triclinic box = (-7.3324557 -8.4678258 -5.3421483) to (7.3324557 8.4678258 5.3421483) with tilt (0.00184238 0.0010354242 -9.4928816e-05) triclinic box = (-7.3324557 -8.4678258 -5.3421483) to (7.3324557 8.4678258 5.3421483) with tilt (0.00184238 0.0010356843 -9.4928816e-05) triclinic box = (-7.3324557 -8.4678258 -5.3421483) to (7.3324557 8.4678258 5.3421483) with tilt (0.00184238 0.0010356843 -9.4952661e-05) 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) = 0.29183399 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022078947 estimated relative force accuracy = 6.6490092e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.087710511 -3.8275504 16964.718 16837.938 6398.053 -51.189216 -60.333573 -1.3363744 -88.265409 16742.875 16617.753 6314.3873 -50.519828 -59.544607 -1.318899 Loop time of 1.202e-06 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101952 ave 101952 max 101952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101952 Ave neighs/atom = 472 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13225.005019009779062 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 -7.3342971245200869745 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3342971245200869745 7.3342971245200869745 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3342971245200869745 7.3342971245200869745 y final -8.4699522792769386115 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3342971245200869745 7.3342971245200869745 y final -8.4699522792769386115 8.4699522792769386115 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3342971245200869745 7.3342971245200869745 y final -8.4699522792769386115 8.4699522792769386115 z final -5.3434898320196158039 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3342971245200869745 7.3342971245200869745 y final -8.4699522792769386115 8.4699522792769386115 z final -5.3434898320196158039 5.3434898320196158039 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3342971245200869745 7.3342971245200869745 y final -8.4699522792769386115 8.4699522792769386115 z final -5.3434898320196158039 5.3434898320196158039 xy final 0.0018428426275415342797 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3342971245200869745 7.3342971245200869745 y final -8.4699522792769386115 8.4699522792769386115 z final -5.3434898320196158039 5.3434898320196158039 xy final 0.0018428426275415342797 xz final 0.0010359443993609759437 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3342971245200869745 7.3342971245200869745 y final -8.4699522792769386115 8.4699522792769386115 z final -5.3434898320196158039 5.3434898320196158039 xy final 0.0018428426275415342797 xz final 0.0010359443993609759437 yz final -9.4976506496242265958e-05 remap Changing box ... triclinic box = (-7.3342971 -8.4678258 -5.3421483) to (7.3342971 8.4678258 5.3421483) with tilt (0.00184238 0.0010356843 -9.4952661e-05) triclinic box = (-7.3342971 -8.4699523 -5.3421483) to (7.3342971 8.4699523 5.3421483) with tilt (0.00184238 0.0010356843 -9.4952661e-05) triclinic box = (-7.3342971 -8.4699523 -5.3434898) to (7.3342971 8.4699523 5.3434898) with tilt (0.00184238 0.0010356843 -9.4952661e-05) triclinic box = (-7.3342971 -8.4699523 -5.3434898) to (7.3342971 8.4699523 5.3434898) with tilt (0.0018428426 0.0010356843 -9.4952661e-05) triclinic box = (-7.3342971 -8.4699523 -5.3434898) to (7.3342971 8.4699523 5.3434898) with tilt (0.0018428426 0.0010359444 -9.4952661e-05) triclinic box = (-7.3342971 -8.4699523 -5.3434898) to (7.3342971 8.4699523 5.3434898) with tilt (0.0018428426 0.0010359444 -9.4976506e-05) 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) = 0.29182149 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022094105 estimated relative force accuracy = 6.653574e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.082818136 -3.8276215 16117.098 15990.787 5538.4486 -50.778133 -59.728783 -1.6971039 -88.26705 15906.339 15781.68 5466.0237 -50.114121 -58.947725 -1.6749113 Loop time of 1.011e-06 on 1 procs for 0 steps with 216 atoms 296.7% 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 | | 1.011e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101952 ave 101952 max 101952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101952 Ave neighs/atom = 472 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12384.680674485351119 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 -7.3361385247522026276 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3361385247522026276 7.3361385247522026276 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3361385247522026276 7.3361385247522026276 y final -8.4720788050814253012 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3361385247522026276 7.3361385247522026276 y final -8.4720788050814253012 8.4720788050814253012 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3361385247522026276 7.3361385247522026276 y final -8.4720788050814253012 8.4720788050814253012 z final -5.3448314061677502096 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3361385247522026276 7.3361385247522026276 y final -8.4720788050814253012 8.4720788050814253012 z final -5.3448314061677502096 5.3448314061677502096 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3361385247522026276 7.3361385247522026276 y final -8.4720788050814253012 8.4720788050814253012 z final -5.3448314061677502096 5.3448314061677502096 xy final 0.00184330530457581525 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3361385247522026276 7.3361385247522026276 y final -8.4720788050814253012 8.4720788050814253012 z final -5.3448314061677502096 5.3448314061677502096 xy final 0.00184330530457581525 xz final 0.0010362044908496430371 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3361385247522026276 7.3361385247522026276 y final -8.4720788050814253012 8.4720788050814253012 z final -5.3448314061677502096 5.3448314061677502096 xy final 0.00184330530457581525 xz final 0.0010362044908496430371 yz final -9.5000351966113269269e-05 remap Changing box ... triclinic box = (-7.3361385 -8.4699523 -5.3434898) to (7.3361385 8.4699523 5.3434898) with tilt (0.0018428426 0.0010359444 -9.4976506e-05) triclinic box = (-7.3361385 -8.4720788 -5.3434898) to (7.3361385 8.4720788 5.3434898) with tilt (0.0018428426 0.0010359444 -9.4976506e-05) triclinic box = (-7.3361385 -8.4720788 -5.3448314) to (7.3361385 8.4720788 5.3448314) with tilt (0.0018428426 0.0010359444 -9.4976506e-05) triclinic box = (-7.3361385 -8.4720788 -5.3448314) to (7.3361385 8.4720788 5.3448314) with tilt (0.0018433053 0.0010359444 -9.4976506e-05) triclinic box = (-7.3361385 -8.4720788 -5.3448314) to (7.3361385 8.4720788 5.3448314) with tilt (0.0018433053 0.0010362045 -9.4976506e-05) triclinic box = (-7.3361385 -8.4720788 -5.3448314) to (7.3361385 8.4720788 5.3448314) with tilt (0.0018433053 0.0010362045 -9.5000352e-05) 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) = 0.291809 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022109271 estimated relative force accuracy = 6.6581413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.077927704 -3.8276893 15270.211 15143.328 4679.2959 -51.222307 -60.387818 -1.3380442 -88.268613 15070.526 14945.303 4618.106 -50.552486 -59.598142 -1.3205469 Loop time of 1.072e-06 on 1 procs for 0 steps with 216 atoms 279.9% 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 | | 1.072e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99792 ave 99792 max 99792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99792 Ave neighs/atom = 462 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11544.64522263069739 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 -7.3379799249843191689 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3379799249843191689 7.3379799249843191689 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3379799249843191689 7.3379799249843191689 y final -8.4742053308859137672 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3379799249843191689 7.3379799249843191689 y final -8.4742053308859137672 8.4742053308859137672 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3379799249843191689 7.3379799249843191689 y final -8.4742053308859137672 8.4742053308859137672 z final -5.3461729803158846153 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3379799249843191689 7.3379799249843191689 y final -8.4742053308859137672 8.4742053308859137672 z final -5.3461729803158846153 5.3461729803158846153 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3379799249843191689 7.3379799249843191689 y final -8.4742053308859137672 8.4742053308859137672 z final -5.3461729803158846153 5.3461729803158846153 xy final 0.0018437679816100962203 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3379799249843191689 7.3379799249843191689 y final -8.4742053308859137672 8.4742053308859137672 z final -5.3461729803158846153 5.3461729803158846153 xy final 0.0018437679816100962203 xz final 0.0010364645823383101305 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3379799249843191689 7.3379799249843191689 y final -8.4742053308859137672 8.4742053308859137672 z final -5.3461729803158846153 5.3461729803158846153 xy final 0.0018437679816100962203 xz final 0.0010364645823383101305 yz final -9.5024197435984286133e-05 remap Changing box ... triclinic box = (-7.3379799 -8.4720788 -5.3448314) to (7.3379799 8.4720788 5.3448314) with tilt (0.0018433053 0.0010362045 -9.5000352e-05) triclinic box = (-7.3379799 -8.4742053 -5.3448314) to (7.3379799 8.4742053 5.3448314) with tilt (0.0018433053 0.0010362045 -9.5000352e-05) triclinic box = (-7.3379799 -8.4742053 -5.346173) to (7.3379799 8.4742053 5.346173) with tilt (0.0018433053 0.0010362045 -9.5000352e-05) triclinic box = (-7.3379799 -8.4742053 -5.346173) to (7.3379799 8.4742053 5.346173) with tilt (0.001843768 0.0010362045 -9.5000352e-05) triclinic box = (-7.3379799 -8.4742053 -5.346173) to (7.3379799 8.4742053 5.346173) with tilt (0.001843768 0.0010364646 -9.5000352e-05) triclinic box = (-7.3379799 -8.4742053 -5.346173) to (7.3379799 8.4742053 5.346173) with tilt (0.001843768 0.0010364646 -9.5024197e-05) 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) = 0.29179651 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022124447 estimated relative force accuracy = 6.6627114e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.073036666 -3.8277548 14423.087 14296.192 3820.5224 -51.216846 -60.403388 -1.3344315 -88.270124 14234.48 14109.244 3770.5624 -50.547096 -59.613509 -1.3169815 Loop time of 8.52e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99360 ave 99360 max 99360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99360 Ave neighs/atom = 460 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10704.762297194127314 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 -7.3398213252164365983 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3398213252164365983 7.3398213252164365983 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3398213252164365983 7.3398213252164365983 y final -8.4763318566904022333 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3398213252164365983 7.3398213252164365983 y final -8.4763318566904022333 8.4763318566904022333 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3398213252164365983 7.3398213252164365983 y final -8.4763318566904022333 8.4763318566904022333 z final -5.3475145544640190209 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3398213252164365983 7.3398213252164365983 y final -8.4763318566904022333 8.4763318566904022333 z final -5.3475145544640190209 5.3475145544640190209 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3398213252164365983 7.3398213252164365983 y final -8.4763318566904022333 8.4763318566904022333 z final -5.3475145544640190209 5.3475145544640190209 xy final 0.0018442306586443774075 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3398213252164365983 7.3398213252164365983 y final -8.4763318566904022333 8.4763318566904022333 z final -5.3475145544640190209 5.3475145544640190209 xy final 0.0018442306586443774075 xz final 0.0010367246738269772239 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3398213252164365983 7.3398213252164365983 y final -8.4763318566904022333 8.4763318566904022333 z final -5.3475145544640190209 5.3475145544640190209 xy final 0.0018442306586443774075 xz final 0.0010367246738269772239 yz final -9.5048042905855302997e-05 remap Changing box ... triclinic box = (-7.3398213 -8.4742053 -5.346173) to (7.3398213 8.4742053 5.346173) with tilt (0.001843768 0.0010364646 -9.5024197e-05) triclinic box = (-7.3398213 -8.4763319 -5.346173) to (7.3398213 8.4763319 5.346173) with tilt (0.001843768 0.0010364646 -9.5024197e-05) triclinic box = (-7.3398213 -8.4763319 -5.3475146) to (7.3398213 8.4763319 5.3475146) with tilt (0.001843768 0.0010364646 -9.5024197e-05) triclinic box = (-7.3398213 -8.4763319 -5.3475146) to (7.3398213 8.4763319 5.3475146) with tilt (0.0018442307 0.0010364646 -9.5024197e-05) triclinic box = (-7.3398213 -8.4763319 -5.3475146) to (7.3398213 8.4763319 5.3475146) with tilt (0.0018442307 0.0010367247 -9.5024197e-05) triclinic box = (-7.3398213 -8.4763319 -5.3475146) to (7.3398213 8.4763319 5.3475146) with tilt (0.0018442307 0.0010367247 -9.5048043e-05) 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) = 0.29178401 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022139631 estimated relative force accuracy = 6.6672841e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.06814577 -3.8278148 13576.977 13450.06 2962.63 -51.22317 -60.424898 -1.3288206 -88.271507 13399.435 13274.177 2923.8885 -50.553338 -59.634737 -1.3114439 Loop time of 9.01e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99360 ave 99360 max 99360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99360 Ave neighs/atom = 460 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9865.8333578170477267 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 -7.3416627254485531395 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3416627254485531395 7.3416627254485531395 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3416627254485531395 7.3416627254485531395 y final -8.4784583824948906994 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3416627254485531395 7.3416627254485531395 y final -8.4784583824948906994 8.4784583824948906994 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3416627254485531395 7.3416627254485531395 y final -8.4784583824948906994 8.4784583824948906994 z final -5.3488561286121534266 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3416627254485531395 7.3416627254485531395 y final -8.4784583824948906994 8.4784583824948906994 z final -5.3488561286121534266 5.3488561286121534266 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3416627254485531395 7.3416627254485531395 y final -8.4784583824948906994 8.4784583824948906994 z final -5.3488561286121534266 5.3488561286121534266 xy final 0.0018446933356786585946 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3416627254485531395 7.3416627254485531395 y final -8.4784583824948906994 8.4784583824948906994 z final -5.3488561286121534266 5.3488561286121534266 xy final 0.0018446933356786585946 xz final 0.0010369847653156443173 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3416627254485531395 7.3416627254485531395 y final -8.4784583824948906994 8.4784583824948906994 z final -5.3488561286121534266 5.3488561286121534266 xy final 0.0018446933356786585946 xz final 0.0010369847653156443173 yz final -9.5071888375726306309e-05 remap Changing box ... triclinic box = (-7.3416627 -8.4763319 -5.3475146) to (7.3416627 8.4763319 5.3475146) with tilt (0.0018442307 0.0010367247 -9.5048043e-05) triclinic box = (-7.3416627 -8.4784584 -5.3475146) to (7.3416627 8.4784584 5.3475146) with tilt (0.0018442307 0.0010367247 -9.5048043e-05) triclinic box = (-7.3416627 -8.4784584 -5.3488561) to (7.3416627 8.4784584 5.3488561) with tilt (0.0018442307 0.0010367247 -9.5048043e-05) triclinic box = (-7.3416627 -8.4784584 -5.3488561) to (7.3416627 8.4784584 5.3488561) with tilt (0.0018446933 0.0010367247 -9.5048043e-05) triclinic box = (-7.3416627 -8.4784584 -5.3488561) to (7.3416627 8.4784584 5.3488561) with tilt (0.0018446933 0.0010369848 -9.5048043e-05) triclinic box = (-7.3416627 -8.4784584 -5.3488561) to (7.3416627 8.4784584 5.3488561) with tilt (0.0018446933 0.0010369848 -9.5071888e-05) 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) = 0.29177152 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022154824 estimated relative force accuracy = 6.6718595e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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) 143 0.06325374 -3.8278704 12731.664 12604.682 2105.6121 -51.242603 -60.452297 -1.3258615 -88.272789 12565.175 12439.854 2078.0776 -50.572517 -59.661779 -1.3085235 Loop time of 8.22e-07 on 1 procs for 0 steps with 216 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99360 ave 99360 max 99360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99360 Ave neighs/atom = 460 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9027.7022402500206226 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 -7.3435041256806687926 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3435041256806687926 7.3435041256806687926 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3435041256806687926 7.3435041256806687926 y final -8.4805849082993791654 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3435041256806687926 7.3435041256806687926 y final -8.4805849082993791654 8.4805849082993791654 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3435041256806687926 7.3435041256806687926 y final -8.4805849082993791654 8.4805849082993791654 z final -5.3501977027602878323 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3435041256806687926 7.3435041256806687926 y final -8.4805849082993791654 8.4805849082993791654 z final -5.3501977027602878323 5.3501977027602878323 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3435041256806687926 7.3435041256806687926 y final -8.4805849082993791654 8.4805849082993791654 z final -5.3501977027602878323 5.3501977027602878323 xy final 0.0018451560127129395649 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3435041256806687926 7.3435041256806687926 y final -8.4805849082993791654 8.4805849082993791654 z final -5.3501977027602878323 5.3501977027602878323 xy final 0.0018451560127129395649 xz final 0.0010372448568043114107 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3435041256806687926 7.3435041256806687926 y final -8.4805849082993791654 8.4805849082993791654 z final -5.3501977027602878323 5.3501977027602878323 xy final 0.0018451560127129395649 xz final 0.0010372448568043114107 yz final -9.5095733845597323172e-05 remap Changing box ... triclinic box = (-7.3435041 -8.4784584 -5.3488561) to (7.3435041 8.4784584 5.3488561) with tilt (0.0018446933 0.0010369848 -9.5071888e-05) triclinic box = (-7.3435041 -8.4805849 -5.3488561) to (7.3435041 8.4805849 5.3488561) with tilt (0.0018446933 0.0010369848 -9.5071888e-05) triclinic box = (-7.3435041 -8.4805849 -5.3501977) to (7.3435041 8.4805849 5.3501977) with tilt (0.0018446933 0.0010369848 -9.5071888e-05) triclinic box = (-7.3435041 -8.4805849 -5.3501977) to (7.3435041 8.4805849 5.3501977) with tilt (0.001845156 0.0010369848 -9.5071888e-05) triclinic box = (-7.3435041 -8.4805849 -5.3501977) to (7.3435041 8.4805849 5.3501977) with tilt (0.001845156 0.0010372449 -9.5071888e-05) triclinic box = (-7.3435041 -8.4805849 -5.3501977) to (7.3435041 8.4805849 5.3501977) with tilt (0.001845156 0.0010372449 -9.5095734e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175903 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022170026 estimated relative force accuracy = 6.6764375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.058361776 -3.8279212 11887.081 11760.092 1249.5237 -51.22602 -60.478772 -1.3295584 -88.27396 11731.637 11606.308 1233.184 -50.556151 -59.687908 -1.3121722 Loop time of 1.112e-06 on 1 procs for 0 steps with 216 atoms 269.8% 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 | | 1.112e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99288 ave 99288 max 99288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99288 Ave neighs/atom = 459.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8190.3764302067866083 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 -7.3453455259127853338 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3453455259127853338 7.3453455259127853338 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3453455259127853338 7.3453455259127853338 y final -8.4827114341038676315 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3453455259127853338 7.3453455259127853338 y final -8.4827114341038676315 8.4827114341038676315 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3453455259127853338 7.3453455259127853338 y final -8.4827114341038676315 8.4827114341038676315 z final -5.351539276908422238 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3453455259127853338 7.3453455259127853338 y final -8.4827114341038676315 8.4827114341038676315 z final -5.351539276908422238 5.351539276908422238 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3453455259127853338 7.3453455259127853338 y final -8.4827114341038676315 8.4827114341038676315 z final -5.351539276908422238 5.351539276908422238 xy final 0.0018456186897472205352 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3453455259127853338 7.3453455259127853338 y final -8.4827114341038676315 8.4827114341038676315 z final -5.351539276908422238 5.351539276908422238 xy final 0.0018456186897472205352 xz final 0.0010375049482929785041 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3453455259127853338 7.3453455259127853338 y final -8.4827114341038676315 8.4827114341038676315 z final -5.351539276908422238 5.351539276908422238 xy final 0.0018456186897472205352 xz final 0.0010375049482929785041 yz final -9.5119579315468326484e-05 remap Changing box ... triclinic box = (-7.3453455 -8.4805849 -5.3501977) to (7.3453455 8.4805849 5.3501977) with tilt (0.001845156 0.0010372449 -9.5095734e-05) triclinic box = (-7.3453455 -8.4827114 -5.3501977) to (7.3453455 8.4827114 5.3501977) with tilt (0.001845156 0.0010372449 -9.5095734e-05) triclinic box = (-7.3453455 -8.4827114 -5.3515393) to (7.3453455 8.4827114 5.3515393) with tilt (0.001845156 0.0010372449 -9.5095734e-05) triclinic box = (-7.3453455 -8.4827114 -5.3515393) to (7.3453455 8.4827114 5.3515393) with tilt (0.0018456187 0.0010372449 -9.5095734e-05) triclinic box = (-7.3453455 -8.4827114 -5.3515393) to (7.3453455 8.4827114 5.3515393) with tilt (0.0018456187 0.0010375049 -9.5095734e-05) triclinic box = (-7.3453455 -8.4827114 -5.3515393) to (7.3453455 8.4827114 5.3515393) with tilt (0.0018456187 0.0010375049 -9.5119579e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174654 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022185237 estimated relative force accuracy = 6.6810182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.053470191 -3.8279665 11043.566 10916.536 394.2613 -51.2466 -60.506655 -1.3174218 -88.275004 10899.153 10773.784 389.10565 -50.576461 -59.715426 -1.3001942 Loop time of 9.82e-07 on 1 procs for 0 steps with 216 atoms 305.5% 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 | | 9.82e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7354.0139202250520611 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 -7.3471869261449027633 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3471869261449027633 7.3471869261449027633 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3471869261449027633 7.3471869261449027633 y final -8.4848379599083560976 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3471869261449027633 7.3471869261449027633 y final -8.4848379599083560976 8.4848379599083560976 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3471869261449027633 7.3471869261449027633 y final -8.4848379599083560976 8.4848379599083560976 z final -5.3528808510565575318 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3471869261449027633 7.3471869261449027633 y final -8.4848379599083560976 8.4848379599083560976 z final -5.3528808510565575318 5.3528808510565575318 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3471869261449027633 7.3471869261449027633 y final -8.4848379599083560976 8.4848379599083560976 z final -5.3528808510565575318 5.3528808510565575318 xy final 0.0018460813667815017224 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3471869261449027633 7.3471869261449027633 y final -8.4848379599083560976 8.4848379599083560976 z final -5.3528808510565575318 5.3528808510565575318 xy final 0.0018460813667815017224 xz final 0.0010377650397816455975 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3471869261449027633 7.3471869261449027633 y final -8.4848379599083560976 8.4848379599083560976 z final -5.3528808510565575318 5.3528808510565575318 xy final 0.0018460813667815017224 xz final 0.0010377650397816455975 yz final -9.51434247853393569e-05 remap Changing box ... triclinic box = (-7.3471869 -8.4827114 -5.3515393) to (7.3471869 8.4827114 5.3515393) with tilt (0.0018456187 0.0010375049 -9.5119579e-05) triclinic box = (-7.3471869 -8.484838 -5.3515393) to (7.3471869 8.484838 5.3515393) with tilt (0.0018456187 0.0010375049 -9.5119579e-05) triclinic box = (-7.3471869 -8.484838 -5.3528809) to (7.3471869 8.484838 5.3528809) with tilt (0.0018456187 0.0010375049 -9.5119579e-05) triclinic box = (-7.3471869 -8.484838 -5.3528809) to (7.3471869 8.484838 5.3528809) with tilt (0.0018460814 0.0010375049 -9.5119579e-05) triclinic box = (-7.3471869 -8.484838 -5.3528809) to (7.3471869 8.484838 5.3528809) with tilt (0.0018460814 0.001037765 -9.5119579e-05) triclinic box = (-7.3471869 -8.484838 -5.3528809) to (7.3471869 8.484838 5.3528809) with tilt (0.0018460814 0.001037765 -9.5143425e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173405 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022200457 estimated relative force accuracy = 6.6856016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.048577431 -3.8280071 10200.831 10073.811 -460.17764 -51.265263 -60.531054 -1.3508431 -88.275942 10067.438 9942.0785 -454.16002 -50.594881 -59.739506 -1.3331785 Loop time of 8.22e-07 on 1 procs for 0 steps with 216 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6518.4520688125985544 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 -7.3490283263770184163 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3490283263770184163 7.3490283263770184163 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3490283263770184163 7.3490283263770184163 y final -8.4869644857128445636 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3490283263770184163 7.3490283263770184163 y final -8.4869644857128445636 8.4869644857128445636 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3490283263770184163 7.3490283263770184163 y final -8.4869644857128445636 8.4869644857128445636 z final -5.3542224252046910493 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3490283263770184163 7.3490283263770184163 y final -8.4869644857128445636 8.4869644857128445636 z final -5.3542224252046910493 5.3542224252046910493 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3490283263770184163 7.3490283263770184163 y final -8.4869644857128445636 8.4869644857128445636 z final -5.3542224252046910493 5.3542224252046910493 xy final 0.0018465440438157829095 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3490283263770184163 7.3490283263770184163 y final -8.4869644857128445636 8.4869644857128445636 z final -5.3542224252046910493 5.3542224252046910493 xy final 0.0018465440438157829095 xz final 0.0010380251312703126908 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3490283263770184163 7.3490283263770184163 y final -8.4869644857128445636 8.4869644857128445636 z final -5.3542224252046910493 5.3542224252046910493 xy final 0.0018465440438157829095 xz final 0.0010380251312703126908 yz final -9.5167270255210360212e-05 remap Changing box ... triclinic box = (-7.3490283 -8.484838 -5.3528809) to (7.3490283 8.484838 5.3528809) with tilt (0.0018460814 0.001037765 -9.5143425e-05) triclinic box = (-7.3490283 -8.4869645 -5.3528809) to (7.3490283 8.4869645 5.3528809) with tilt (0.0018460814 0.001037765 -9.5143425e-05) triclinic box = (-7.3490283 -8.4869645 -5.3542224) to (7.3490283 8.4869645 5.3542224) with tilt (0.0018460814 0.001037765 -9.5143425e-05) triclinic box = (-7.3490283 -8.4869645 -5.3542224) to (7.3490283 8.4869645 5.3542224) with tilt (0.001846544 0.001037765 -9.5143425e-05) triclinic box = (-7.3490283 -8.4869645 -5.3542224) to (7.3490283 8.4869645 5.3542224) with tilt (0.001846544 0.0010380251 -9.5143425e-05) triclinic box = (-7.3490283 -8.4869645 -5.3542224) to (7.3490283 8.4869645 5.3542224) with tilt (0.001846544 0.0010380251 -9.516727e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29172156 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022215685 estimated relative force accuracy = 6.6901876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.043682937 -3.8280411 9359.4533 9232.3463 -1313.546 -51.265285 -60.550719 -1.3179741 -88.276725 9237.0622 9111.6174 -1296.3691 -50.594902 -59.758913 -1.3007393 Loop time of 8.22e-07 on 1 procs for 0 steps with 216 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99072 ave 99072 max 99072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99072 Ave neighs/atom = 458.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5684.1034971567833054 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 -7.3508697266091349576 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3508697266091349576 7.3508697266091349576 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3508697266091349576 7.3508697266091349576 y final -8.4890910115173330297 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3508697266091349576 7.3508697266091349576 y final -8.4890910115173330297 8.4890910115173330297 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3508697266091349576 7.3508697266091349576 y final -8.4890910115173330297 8.4890910115173330297 z final -5.355563999352825455 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3508697266091349576 7.3508697266091349576 y final -8.4890910115173330297 8.4890910115173330297 z final -5.355563999352825455 5.355563999352825455 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3508697266091349576 7.3508697266091349576 y final -8.4890910115173330297 8.4890910115173330297 z final -5.355563999352825455 5.355563999352825455 xy final 0.0018470067208500638798 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3508697266091349576 7.3508697266091349576 y final -8.4890910115173330297 8.4890910115173330297 z final -5.355563999352825455 5.355563999352825455 xy final 0.0018470067208500638798 xz final 0.0010382852227589797842 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3508697266091349576 7.3508697266091349576 y final -8.4890910115173330297 8.4890910115173330297 z final -5.355563999352825455 5.355563999352825455 xy final 0.0018470067208500638798 xz final 0.0010382852227589797842 yz final -9.5191115725081377075e-05 remap Changing box ... triclinic box = (-7.3508697 -8.4869645 -5.3542224) to (7.3508697 8.4869645 5.3542224) with tilt (0.001846544 0.0010380251 -9.516727e-05) triclinic box = (-7.3508697 -8.489091 -5.3542224) to (7.3508697 8.489091 5.3542224) with tilt (0.001846544 0.0010380251 -9.516727e-05) triclinic box = (-7.3508697 -8.489091 -5.355564) to (7.3508697 8.489091 5.355564) with tilt (0.001846544 0.0010380251 -9.516727e-05) triclinic box = (-7.3508697 -8.489091 -5.355564) to (7.3508697 8.489091 5.355564) with tilt (0.0018470067 0.0010380251 -9.516727e-05) triclinic box = (-7.3508697 -8.489091 -5.355564) to (7.3508697 8.489091 5.355564) with tilt (0.0018470067 0.0010382852 -9.516727e-05) triclinic box = (-7.3508697 -8.489091 -5.355564) to (7.3508697 8.489091 5.355564) with tilt (0.0018470067 0.0010382852 -9.5191116e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170907 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022230922 estimated relative force accuracy = 6.6947762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.03879021 -3.8280717 8518.4641 8391.3083 -2166.1798 -51.27896 -60.56867 -1.3190394 -88.277431 8407.0705 8281.5774 -2137.8532 -50.608399 -59.77663 -1.3017907 Loop time of 9.32e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99072 ave 99072 max 99072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99072 Ave neighs/atom = 458.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4850.2648830335829189 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 -7.3527111268412514988 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3527111268412514988 7.3527111268412514988 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3527111268412514988 7.3527111268412514988 y final -8.4912175373218197194 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3527111268412514988 7.3527111268412514988 y final -8.4912175373218197194 8.4912175373218197194 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3527111268412514988 7.3527111268412514988 y final -8.4912175373218197194 8.4912175373218197194 z final -5.3569055735009598607 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3527111268412514988 7.3527111268412514988 y final -8.4912175373218197194 8.4912175373218197194 z final -5.3569055735009598607 5.3569055735009598607 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3527111268412514988 7.3527111268412514988 y final -8.4912175373218197194 8.4912175373218197194 z final -5.3569055735009598607 5.3569055735009598607 xy final 0.0018474693978843448501 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3527111268412514988 7.3527111268412514988 y final -8.4912175373218197194 8.4912175373218197194 z final -5.3569055735009598607 5.3569055735009598607 xy final 0.0018474693978843448501 xz final 0.0010385453142476466608 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3527111268412514988 7.3527111268412514988 y final -8.4912175373218197194 8.4912175373218197194 z final -5.3569055735009598607 5.3569055735009598607 xy final 0.0018474693978843448501 xz final 0.0010385453142476466608 yz final -9.5214961194952380387e-05 remap Changing box ... triclinic box = (-7.3527111 -8.489091 -5.355564) to (7.3527111 8.489091 5.355564) with tilt (0.0018470067 0.0010382852 -9.5191116e-05) triclinic box = (-7.3527111 -8.4912175 -5.355564) to (7.3527111 8.4912175 5.355564) with tilt (0.0018470067 0.0010382852 -9.5191116e-05) triclinic box = (-7.3527111 -8.4912175 -5.3569056) to (7.3527111 8.4912175 5.3569056) with tilt (0.0018470067 0.0010382852 -9.5191116e-05) triclinic box = (-7.3527111 -8.4912175 -5.3569056) to (7.3527111 8.4912175 5.3569056) with tilt (0.0018474694 0.0010382852 -9.5191116e-05) triclinic box = (-7.3527111 -8.4912175 -5.3569056) to (7.3527111 8.4912175 5.3569056) with tilt (0.0018474694 0.0010385453 -9.5191116e-05) triclinic box = (-7.3527111 -8.4912175 -5.3569056) to (7.3527111 8.4912175 5.3569056) with tilt (0.0018474694 0.0010385453 -9.5214961e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169659 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022246168 estimated relative force accuracy = 6.6993676e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.033896951 -3.8280979 7678.2554 7551.0438 -3018.012 -51.28067 -60.602596 -1.3156314 -88.278036 7577.8489 7452.3008 -2978.5462 -50.610086 -59.810112 -1.2984272 Loop time of 8.82e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 457.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4017.2011655675546535 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 -7.3545525270733689283 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3545525270733689283 7.3545525270733689283 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3545525270733689283 7.3545525270733689283 y final -8.4933440631263099618 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3545525270733689283 7.3545525270733689283 y final -8.4933440631263099618 8.4933440631263099618 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3545525270733689283 7.3545525270733689283 y final -8.4933440631263099618 8.4933440631263099618 z final -5.3582471476490951545 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3545525270733689283 7.3545525270733689283 y final -8.4933440631263099618 8.4933440631263099618 z final -5.3582471476490951545 5.3582471476490951545 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3545525270733689283 7.3545525270733689283 y final -8.4933440631263099618 8.4933440631263099618 z final -5.3582471476490951545 5.3582471476490951545 xy final 0.0018479320749186260373 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3545525270733689283 7.3545525270733689283 y final -8.4933440631263099618 8.4933440631263099618 z final -5.3582471476490951545 5.3582471476490951545 xy final 0.0018479320749186260373 xz final 0.001038805405736313971 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3545525270733689283 7.3545525270733689283 y final -8.4933440631263099618 8.4933440631263099618 z final -5.3582471476490951545 5.3582471476490951545 xy final 0.0018479320749186260373 xz final 0.001038805405736313971 yz final -9.5238806664823397251e-05 remap Changing box ... triclinic box = (-7.3545525 -8.4912175 -5.3569056) to (7.3545525 8.4912175 5.3569056) with tilt (0.0018474694 0.0010385453 -9.5214961e-05) triclinic box = (-7.3545525 -8.4933441 -5.3569056) to (7.3545525 8.4933441 5.3569056) with tilt (0.0018474694 0.0010385453 -9.5214961e-05) triclinic box = (-7.3545525 -8.4933441 -5.3582471) to (7.3545525 8.4933441 5.3582471) with tilt (0.0018474694 0.0010385453 -9.5214961e-05) triclinic box = (-7.3545525 -8.4933441 -5.3582471) to (7.3545525 8.4933441 5.3582471) with tilt (0.0018479321 0.0010385453 -9.5214961e-05) triclinic box = (-7.3545525 -8.4933441 -5.3582471) to (7.3545525 8.4933441 5.3582471) with tilt (0.0018479321 0.0010388054 -9.5214961e-05) triclinic box = (-7.3545525 -8.4933441 -5.3582471) to (7.3545525 8.4933441 5.3582471) with tilt (0.0018479321 0.0010388054 -9.5238807e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2916841 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022261423 estimated relative force accuracy = 6.7039616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.029002771 -3.8281185 6838.8899 6712.0156 -3868.8981 -51.298173 -60.616555 -1.150848 -88.27851 6749.4595 6624.2444 -3818.3056 -50.62736 -59.823889 -1.1357987 Loop time of 8.72e-07 on 1 procs for 0 steps with 216 atoms 114.7% 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 | | 8.72e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3185.1327813678681196 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 -7.3563939273054845813 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3563939273054845813 7.3563939273054845813 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3563939273054845813 7.3563939273054845813 y final -8.4954705889307984279 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3563939273054845813 7.3563939273054845813 y final -8.4954705889307984279 8.4954705889307984279 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3563939273054845813 7.3563939273054845813 y final -8.4954705889307984279 8.4954705889307984279 z final -5.3595887217972295602 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3563939273054845813 7.3563939273054845813 y final -8.4954705889307984279 8.4954705889307984279 z final -5.3595887217972295602 5.3595887217972295602 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3563939273054845813 7.3563939273054845813 y final -8.4954705889307984279 8.4954705889307984279 z final -5.3595887217972295602 5.3595887217972295602 xy final 0.0018483947519529072244 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3563939273054845813 7.3563939273054845813 y final -8.4954705889307984279 8.4954705889307984279 z final -5.3595887217972295602 5.3595887217972295602 xy final 0.0018483947519529072244 xz final 0.0010390654972249808476 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3563939273054845813 7.3563939273054845813 y final -8.4954705889307984279 8.4954705889307984279 z final -5.3595887217972295602 5.3595887217972295602 xy final 0.0018483947519529072244 xz final 0.0010390654972249808476 yz final -9.5262652134694414115e-05 remap Changing box ... triclinic box = (-7.3563939 -8.4933441 -5.3582471) to (7.3563939 8.4933441 5.3582471) with tilt (0.0018479321 0.0010388054 -9.5238807e-05) triclinic box = (-7.3563939 -8.4954706 -5.3582471) to (7.3563939 8.4954706 5.3582471) with tilt (0.0018479321 0.0010388054 -9.5238807e-05) triclinic box = (-7.3563939 -8.4954706 -5.3595887) to (7.3563939 8.4954706 5.3595887) with tilt (0.0018479321 0.0010388054 -9.5238807e-05) triclinic box = (-7.3563939 -8.4954706 -5.3595887) to (7.3563939 8.4954706 5.3595887) with tilt (0.0018483948 0.0010388054 -9.5238807e-05) triclinic box = (-7.3563939 -8.4954706 -5.3595887) to (7.3563939 8.4954706 5.3595887) with tilt (0.0018483948 0.0010390655 -9.5238807e-05) triclinic box = (-7.3563939 -8.4954706 -5.3595887) to (7.3563939 8.4954706 5.3595887) with tilt (0.0018483948 0.0010390655 -9.5262652e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29167162 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022276687 estimated relative force accuracy = 6.7085582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.02410949 -3.828133 6000.9395 5873.6751 -4718.723 -51.292596 -60.628949 -1.3221815 -88.278845 5922.4668 5796.8666 -4657.0175 -50.621856 -59.83612 -1.3048917 Loop time of 8.82e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2354.1052896719393175 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 -7.3582353275376011226 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3582353275376011226 7.3582353275376011226 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3582353275376011226 7.3582353275376011226 y final -8.4975971147352851176 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3582353275376011226 7.3582353275376011226 y final -8.4975971147352851176 8.4975971147352851176 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3582353275376011226 7.3582353275376011226 y final -8.4975971147352851176 8.4975971147352851176 z final -5.3609302959453639659 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3582353275376011226 7.3582353275376011226 y final -8.4975971147352851176 8.4975971147352851176 z final -5.3609302959453639659 5.3609302959453639659 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3582353275376011226 7.3582353275376011226 y final -8.4975971147352851176 8.4975971147352851176 z final -5.3609302959453639659 5.3609302959453639659 xy final 0.0018488574289871881947 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3582353275376011226 7.3582353275376011226 y final -8.4975971147352851176 8.4975971147352851176 z final -5.3609302959453639659 5.3609302959453639659 xy final 0.0018488574289871881947 xz final 0.001039325588713647941 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3582353275376011226 7.3582353275376011226 y final -8.4975971147352851176 8.4975971147352851176 z final -5.3609302959453639659 5.3609302959453639659 xy final 0.0018488574289871881947 xz final 0.001039325588713647941 yz final -9.5286497604565417426e-05 remap Changing box ... triclinic box = (-7.3582353 -8.4954706 -5.3595887) to (7.3582353 8.4954706 5.3595887) with tilt (0.0018483948 0.0010390655 -9.5262652e-05) triclinic box = (-7.3582353 -8.4975971 -5.3595887) to (7.3582353 8.4975971 5.3595887) with tilt (0.0018483948 0.0010390655 -9.5262652e-05) triclinic box = (-7.3582353 -8.4975971 -5.3609303) to (7.3582353 8.4975971 5.3609303) with tilt (0.0018483948 0.0010390655 -9.5262652e-05) triclinic box = (-7.3582353 -8.4975971 -5.3609303) to (7.3582353 8.4975971 5.3609303) with tilt (0.0018488574 0.0010390655 -9.5262652e-05) triclinic box = (-7.3582353 -8.4975971 -5.3609303) to (7.3582353 8.4975971 5.3609303) with tilt (0.0018488574 0.0010393256 -9.5262652e-05) triclinic box = (-7.3582353 -8.4975971 -5.3609303) to (7.3582353 8.4975971 5.3609303) with tilt (0.0018488574 0.0010393256 -9.5286498e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29165913 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002229196 estimated relative force accuracy = 6.7131575e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.019217642 -3.8281421 5163.9077 5036.5915 -5567.8879 -51.308341 -60.676938 -1.3120201 -88.279055 5096.3806 4970.7294 -5495.0781 -50.637396 -59.883482 -1.2948632 Loop time of 8.42e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98424 ave 98424 max 98424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98424 Ave neighs/atom = 455.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1524.0106404511300298 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 -7.3600767277697176638 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3600767277697176638 7.3600767277697176638 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3600767277697176638 7.3600767277697176638 y final -8.4997236405397735837 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3600767277697176638 7.3600767277697176638 y final -8.4997236405397735837 8.4997236405397735837 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3600767277697176638 7.3600767277697176638 y final -8.4997236405397735837 8.4997236405397735837 z final -5.3622718700934983715 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3600767277697176638 7.3600767277697176638 y final -8.4997236405397735837 8.4997236405397735837 z final -5.3622718700934983715 5.3622718700934983715 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3600767277697176638 7.3600767277697176638 y final -8.4997236405397735837 8.4997236405397735837 z final -5.3622718700934983715 5.3622718700934983715 xy final 0.001849320106021469165 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3600767277697176638 7.3600767277697176638 y final -8.4997236405397735837 8.4997236405397735837 z final -5.3622718700934983715 5.3622718700934983715 xy final 0.001849320106021469165 xz final 0.0010395856802023150343 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3600767277697176638 7.3600767277697176638 y final -8.4997236405397735837 8.4997236405397735837 z final -5.3622718700934983715 5.3622718700934983715 xy final 0.001849320106021469165 xz final 0.0010395856802023150343 yz final -9.531034307443643429e-05 remap Changing box ... triclinic box = (-7.3600767 -8.4975971 -5.3609303) to (7.3600767 8.4975971 5.3609303) with tilt (0.0018488574 0.0010393256 -9.5286498e-05) triclinic box = (-7.3600767 -8.4997236 -5.3609303) to (7.3600767 8.4997236 5.3609303) with tilt (0.0018488574 0.0010393256 -9.5286498e-05) triclinic box = (-7.3600767 -8.4997236 -5.3622719) to (7.3600767 8.4997236 5.3622719) with tilt (0.0018488574 0.0010393256 -9.5286498e-05) triclinic box = (-7.3600767 -8.4997236 -5.3622719) to (7.3600767 8.4997236 5.3622719) with tilt (0.0018493201 0.0010393256 -9.5286498e-05) triclinic box = (-7.3600767 -8.4997236 -5.3622719) to (7.3600767 8.4997236 5.3622719) with tilt (0.0018493201 0.0010395857 -9.5286498e-05) triclinic box = (-7.3600767 -8.4997236 -5.3622719) to (7.3600767 8.4997236 5.3622719) with tilt (0.0018493201 0.0010395857 -9.5310343e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164665 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022307241 estimated relative force accuracy = 6.7177595e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.01432266 -3.8281493 4327.0587 4199.7028 -6416.3255 -51.32216 -60.708383 -1.2958919 -88.27922 4270.4749 4144.7844 -6332.4209 -50.651033 -59.914516 -1.2789459 Loop time of 9.51e-07 on 1 procs for 0 steps with 216 atoms 210.3% 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 | | 9.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 694.27948631133290291 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 -7.3619181280018350932 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3619181280018350932 7.3619181280018350932 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3619181280018350932 7.3619181280018350932 y final -8.5018501663442620497 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3619181280018350932 7.3619181280018350932 y final -8.5018501663442620497 8.5018501663442620497 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3619181280018350932 7.3619181280018350932 y final -8.5018501663442620497 8.5018501663442620497 z final -5.3636134442416327772 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3619181280018350932 7.3619181280018350932 y final -8.5018501663442620497 8.5018501663442620497 z final -5.3636134442416327772 5.3636134442416327772 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3619181280018350932 7.3619181280018350932 y final -8.5018501663442620497 8.5018501663442620497 z final -5.3636134442416327772 5.3636134442416327772 xy final 0.0018497827830557503521 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3619181280018350932 7.3619181280018350932 y final -8.5018501663442620497 8.5018501663442620497 z final -5.3636134442416327772 5.3636134442416327772 xy final 0.0018497827830557503521 xz final 0.0010398457716909821277 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3619181280018350932 7.3619181280018350932 y final -8.5018501663442620497 8.5018501663442620497 z final -5.3636134442416327772 5.3636134442416327772 xy final 0.0018497827830557503521 xz final 0.0010398457716909821277 yz final -9.5334188544307451154e-05 remap Changing box ... triclinic box = (-7.3619181 -8.4997236 -5.3622719) to (7.3619181 8.4997236 5.3622719) with tilt (0.0018493201 0.0010395857 -9.5310343e-05) triclinic box = (-7.3619181 -8.5018502 -5.3622719) to (7.3619181 8.5018502 5.3622719) with tilt (0.0018493201 0.0010395857 -9.5310343e-05) triclinic box = (-7.3619181 -8.5018502 -5.3636134) to (7.3619181 8.5018502 5.3636134) with tilt (0.0018493201 0.0010395857 -9.5310343e-05) triclinic box = (-7.3619181 -8.5018502 -5.3636134) to (7.3619181 8.5018502 5.3636134) with tilt (0.0018497828 0.0010395857 -9.5310343e-05) triclinic box = (-7.3619181 -8.5018502 -5.3636134) to (7.3619181 8.5018502 5.3636134) with tilt (0.0018497828 0.0010398458 -9.5310343e-05) triclinic box = (-7.3619181 -8.5018502 -5.3636134) to (7.3619181 8.5018502 5.3636134) with tilt (0.0018497828 0.0010398458 -9.5334189e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29163417 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022322532 estimated relative force accuracy = 6.7223641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0094273787 -3.8281414 3492.7756 3366.8793 -7263.2164 -51.414649 -60.534819 -1.2291532 -88.279038 3447.1015 3322.8515 -7168.2373 -50.742314 -59.743221 -1.2130799 Loop time of 9.02e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98088 ave 98088 max 98088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98088 Ave neighs/atom = 454.11111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 132.76140852407598913 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 -7.3637595282339507463 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3637595282339507463 7.3637595282339507463 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3637595282339507463 7.3637595282339507463 y final -8.5039766921487505158 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3637595282339507463 7.3637595282339507463 y final -8.5039766921487505158 8.5039766921487505158 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3637595282339507463 7.3637595282339507463 y final -8.5039766921487505158 8.5039766921487505158 z final -5.3649550183897671829 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3637595282339507463 7.3637595282339507463 y final -8.5039766921487505158 8.5039766921487505158 z final -5.3649550183897671829 5.3649550183897671829 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3637595282339507463 7.3637595282339507463 y final -8.5039766921487505158 8.5039766921487505158 z final -5.3649550183897671829 5.3649550183897671829 xy final 0.0018502454600900315393 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3637595282339507463 7.3637595282339507463 y final -8.5039766921487505158 8.5039766921487505158 z final -5.3649550183897671829 5.3649550183897671829 xy final 0.0018502454600900315393 xz final 0.0010401058631796492211 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3637595282339507463 7.3637595282339507463 y final -8.5039766921487505158 8.5039766921487505158 z final -5.3649550183897671829 5.3649550183897671829 xy final 0.0018502454600900315393 xz final 0.0010401058631796492211 yz final -9.5358034014178468018e-05 remap Changing box ... triclinic box = (-7.3637595 -8.5018502 -5.3636134) to (7.3637595 8.5018502 5.3636134) with tilt (0.0018497828 0.0010398458 -9.5334189e-05) triclinic box = (-7.3637595 -8.5039767 -5.3636134) to (7.3637595 8.5039767 5.3636134) with tilt (0.0018497828 0.0010398458 -9.5334189e-05) triclinic box = (-7.3637595 -8.5039767 -5.364955) to (7.3637595 8.5039767 5.364955) with tilt (0.0018497828 0.0010398458 -9.5334189e-05) triclinic box = (-7.3637595 -8.5039767 -5.364955) to (7.3637595 8.5039767 5.364955) with tilt (0.0018502455 0.0010398458 -9.5334189e-05) triclinic box = (-7.3637595 -8.5039767 -5.364955) to (7.3637595 8.5039767 5.364955) with tilt (0.0018502455 0.0010401059 -9.5334189e-05) triclinic box = (-7.3637595 -8.5039767 -5.364955) to (7.3637595 8.5039767 5.364955) with tilt (0.0018502455 0.0010401059 -9.5358034e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29162169 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022337831 estimated relative force accuracy = 6.7269714e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.004532196 -3.8281353 2659.197 2531.7735 -8109.6219 -51.342426 -60.734712 -1.3075995 -88.278898 2624.4234 2498.6662 -8003.5745 -50.671035 -59.9405 -1.2905004 Loop time of 9.22e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98064 ave 98064 max 98064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98064 Ave neighs/atom = 454 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3656009284660672876 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3656009284660672876 7.3656009284660672876 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3656009284660672876 7.3656009284660672876 y final -8.5061032179532389819 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3656009284660672876 7.3656009284660672876 y final -8.5061032179532389819 8.5061032179532389819 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3656009284660672876 7.3656009284660672876 y final -8.5061032179532389819 8.5061032179532389819 z final -5.3662965925379015886 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3656009284660672876 7.3656009284660672876 y final -8.5061032179532389819 8.5061032179532389819 z final -5.3662965925379015886 5.3662965925379015886 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3656009284660672876 7.3656009284660672876 y final -8.5061032179532389819 8.5061032179532389819 z final -5.3662965925379015886 5.3662965925379015886 xy final 0.0018507081371243125096 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3656009284660672876 7.3656009284660672876 y final -8.5061032179532389819 8.5061032179532389819 z final -5.3662965925379015886 5.3662965925379015886 xy final 0.0018507081371243125096 xz final 0.0010403659546683163145 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3656009284660672876 7.3656009284660672876 y final -8.5061032179532389819 8.5061032179532389819 z final -5.3662965925379015886 5.3662965925379015886 xy final 0.0018507081371243125096 xz final 0.0010403659546683163145 yz final -9.5381879484049471329e-05 remap Changing box ... triclinic box = (-7.3656009 -8.5039767 -5.364955) to (7.3656009 8.5039767 5.364955) with tilt (0.0018502455 0.0010401059 -9.5358034e-05) triclinic box = (-7.3656009 -8.5061032 -5.364955) to (7.3656009 8.5061032 5.364955) with tilt (0.0018502455 0.0010401059 -9.5358034e-05) triclinic box = (-7.3656009 -8.5061032 -5.3662966) to (7.3656009 8.5061032 5.3662966) with tilt (0.0018502455 0.0010401059 -9.5358034e-05) triclinic box = (-7.3656009 -8.5061032 -5.3662966) to (7.3656009 8.5061032 5.3662966) with tilt (0.0018507081 0.0010401059 -9.5358034e-05) triclinic box = (-7.3656009 -8.5061032 -5.3662966) to (7.3656009 8.5061032 5.3662966) with tilt (0.0018507081 0.001040366 -9.5358034e-05) triclinic box = (-7.3656009 -8.5061032 -5.3662966) to (7.3656009 8.5061032 5.3662966) with tilt (0.0018507081 0.001040366 -9.5381879e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29160921 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022353139 estimated relative force accuracy = 6.7315813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.00080258247 -3.8281279 1824.8399 1697.3622 -8955.4958 -51.3478 -60.781752 -1.2985378 -88.278728 1800.977 1675.1662 -8838.3871 -50.676339 -59.986925 -1.2815572 Loop time of 8.32e-07 on 1 procs for 0 steps with 216 atoms 120.2% 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 | | 8.32e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367442328698184717 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367442328698184717 7.367442328698184717 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367442328698184717 7.367442328698184717 y final -8.5082297437577274479 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367442328698184717 7.367442328698184717 y final -8.5082297437577274479 8.5082297437577274479 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367442328698184717 7.367442328698184717 y final -8.5082297437577274479 8.5082297437577274479 z final -5.3676381666860368824 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367442328698184717 7.367442328698184717 y final -8.5082297437577274479 8.5082297437577274479 z final -5.3676381666860368824 5.3676381666860368824 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367442328698184717 7.367442328698184717 y final -8.5082297437577274479 8.5082297437577274479 z final -5.3676381666860368824 5.3676381666860368824 xy final 0.0018511708141585936967 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367442328698184717 7.367442328698184717 y final -8.5082297437577274479 8.5082297437577274479 z final -5.3676381666860368824 5.3676381666860368824 xy final 0.0018511708141585936967 xz final 0.0010406260461569834079 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367442328698184717 7.367442328698184717 y final -8.5082297437577274479 8.5082297437577274479 z final -5.3676381666860368824 5.3676381666860368824 xy final 0.0018511708141585936967 xz final 0.0010406260461569834079 yz final -9.5405724953920488193e-05 remap Changing box ... triclinic box = (-7.3674423 -8.5061032 -5.3662966) to (7.3674423 8.5061032 5.3662966) with tilt (0.0018507081 0.001040366 -9.5381879e-05) triclinic box = (-7.3674423 -8.5082297 -5.3662966) to (7.3674423 8.5082297 5.3662966) with tilt (0.0018507081 0.001040366 -9.5381879e-05) triclinic box = (-7.3674423 -8.5082297 -5.3676382) to (7.3674423 8.5082297 5.3676382) with tilt (0.0018507081 0.001040366 -9.5381879e-05) triclinic box = (-7.3674423 -8.5082297 -5.3676382) to (7.3674423 8.5082297 5.3676382) with tilt (0.0018511708 0.001040366 -9.5381879e-05) triclinic box = (-7.3674423 -8.5082297 -5.3676382) to (7.3674423 8.5082297 5.3676382) with tilt (0.0018511708 0.001040626 -9.5381879e-05) triclinic box = (-7.3674423 -8.5082297 -5.3676382) to (7.3674423 8.5082297 5.3676382) with tilt (0.0018511708 0.001040626 -9.5405725e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159673 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022368456 estimated relative force accuracy = 6.736194e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0053664525 -3.8281125 991.62855 864.15091 -9799.7216 -51.335461 -60.778211 -1.3021542 -88.278372 978.66128 852.85064 -9671.5733 -50.664161 -59.983431 -1.2851263 Loop time of 1.192e-06 on 1 procs for 0 steps with 216 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3692837289302994819 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3692837289302994819 7.3692837289302994819 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3692837289302994819 7.3692837289302994819 y final -8.510356269562215914 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3692837289302994819 7.3692837289302994819 y final -8.510356269562215914 8.510356269562215914 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3692837289302994819 7.3692837289302994819 y final -8.510356269562215914 8.510356269562215914 z final -5.3689797408341703999 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3692837289302994819 7.3692837289302994819 y final -8.510356269562215914 8.510356269562215914 z final -5.3689797408341703999 5.3689797408341703999 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3692837289302994819 7.3692837289302994819 y final -8.510356269562215914 8.510356269562215914 z final -5.3689797408341703999 5.3689797408341703999 xy final 0.001851633491192874667 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3692837289302994819 7.3692837289302994819 y final -8.510356269562215914 8.510356269562215914 z final -5.3689797408341703999 5.3689797408341703999 xy final 0.001851633491192874667 xz final 0.0010408861376456505013 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3692837289302994819 7.3692837289302994819 y final -8.510356269562215914 8.510356269562215914 z final -5.3689797408341703999 5.3689797408341703999 xy final 0.001851633491192874667 xz final 0.0010408861376456505013 yz final -9.5429570423791491504e-05 remap Changing box ... triclinic box = (-7.3692837 -8.5082297 -5.3676382) to (7.3692837 8.5082297 5.3676382) with tilt (0.0018511708 0.001040626 -9.5405725e-05) triclinic box = (-7.3692837 -8.5103563 -5.3676382) to (7.3692837 8.5103563 5.3676382) with tilt (0.0018511708 0.001040626 -9.5405725e-05) triclinic box = (-7.3692837 -8.5103563 -5.3689797) to (7.3692837 8.5103563 5.3689797) with tilt (0.0018511708 0.001040626 -9.5405725e-05) triclinic box = (-7.3692837 -8.5103563 -5.3689797) to (7.3692837 8.5103563 5.3689797) with tilt (0.0018516335 0.001040626 -9.5405725e-05) triclinic box = (-7.3692837 -8.5103563 -5.3689797) to (7.3692837 8.5103563 5.3689797) with tilt (0.0018516335 0.0010408861 -9.5405725e-05) triclinic box = (-7.3692837 -8.5103563 -5.3689797) to (7.3692837 8.5103563 5.3689797) with tilt (0.0018516335 0.0010408861 -9.542957e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29158425 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022383781 estimated relative force accuracy = 6.7408092e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.010263615 -3.828094 159.13102 31.601733 -10643.593 -51.355772 -60.803103 -1.3022425 -88.277945 157.05011 31.188485 -10504.409 -50.684207 -60.007997 -1.2852134 Loop time of 9.52e-07 on 1 procs for 0 steps with 216 atoms 210.1% 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 | | 9.52e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3711251291624169113 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3711251291624169113 7.3711251291624169113 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3711251291624169113 7.3711251291624169113 y final -8.5124827953667043801 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3711251291624169113 7.3711251291624169113 y final -8.5124827953667043801 8.5124827953667043801 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3711251291624169113 7.3711251291624169113 y final -8.5124827953667043801 8.5124827953667043801 z final -5.3703213149823048056 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3711251291624169113 7.3711251291624169113 y final -8.5124827953667043801 8.5124827953667043801 z final -5.3703213149823048056 5.3703213149823048056 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3711251291624169113 7.3711251291624169113 y final -8.5124827953667043801 8.5124827953667043801 z final -5.3703213149823048056 5.3703213149823048056 xy final 0.0018520961682271558542 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3711251291624169113 7.3711251291624169113 y final -8.5124827953667043801 8.5124827953667043801 z final -5.3703213149823048056 5.3703213149823048056 xy final 0.0018520961682271558542 xz final 0.0010411462291343175947 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3711251291624169113 7.3711251291624169113 y final -8.5124827953667043801 8.5124827953667043801 z final -5.3703213149823048056 5.3703213149823048056 xy final 0.0018520961682271558542 xz final 0.0010411462291343175947 yz final -9.5453415893662508368e-05 remap Changing box ... triclinic box = (-7.3711251 -8.5103563 -5.3689797) to (7.3711251 8.5103563 5.3689797) with tilt (0.0018516335 0.0010408861 -9.542957e-05) triclinic box = (-7.3711251 -8.5124828 -5.3689797) to (7.3711251 8.5124828 5.3689797) with tilt (0.0018516335 0.0010408861 -9.542957e-05) triclinic box = (-7.3711251 -8.5124828 -5.3703213) to (7.3711251 8.5124828 5.3703213) with tilt (0.0018516335 0.0010408861 -9.542957e-05) triclinic box = (-7.3711251 -8.5124828 -5.3703213) to (7.3711251 8.5124828 5.3703213) with tilt (0.0018520962 0.0010408861 -9.542957e-05) triclinic box = (-7.3711251 -8.5124828 -5.3703213) to (7.3711251 8.5124828 5.3703213) with tilt (0.0018520962 0.0010411462 -9.542957e-05) triclinic box = (-7.3711251 -8.5124828 -5.3703213) to (7.3711251 8.5124828 5.3703213) with tilt (0.0018520962 0.0010411462 -9.5453416e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29157178 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022399116 estimated relative force accuracy = 6.7454272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.015161115 -3.8280694 -672.18743 -799.79638 -11486.587 -51.382101 -60.842951 -1.2964524 -88.277379 -663.39741 -789.33766 -11336.38 -50.710191 -60.047324 -1.2794991 Loop time of 8.62e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3729665293945325644 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3729665293945325644 7.3729665293945325644 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3729665293945325644 7.3729665293945325644 y final -8.5146093211711910698 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3729665293945325644 7.3729665293945325644 y final -8.5146093211711910698 8.5146093211711910698 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3729665293945325644 7.3729665293945325644 y final -8.5146093211711910698 8.5146093211711910698 z final -5.3716628891304392113 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3729665293945325644 7.3729665293945325644 y final -8.5146093211711910698 8.5146093211711910698 z final -5.3716628891304392113 5.3716628891304392113 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3729665293945325644 7.3729665293945325644 y final -8.5146093211711910698 8.5146093211711910698 z final -5.3716628891304392113 5.3716628891304392113 xy final 0.0018525588452614366076 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3729665293945325644 7.3729665293945325644 y final -8.5146093211711910698 8.5146093211711910698 z final -5.3716628891304392113 5.3716628891304392113 xy final 0.0018525588452614366076 xz final 0.0010414063206229844712 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3729665293945325644 7.3729665293945325644 y final -8.5146093211711910698 8.5146093211711910698 z final -5.3716628891304392113 5.3716628891304392113 xy final 0.0018525588452614366076 xz final 0.0010414063206229844712 yz final -9.5477261363533511679e-05 remap Changing box ... triclinic box = (-7.3729665 -8.5124828 -5.3703213) to (7.3729665 8.5124828 5.3703213) with tilt (0.0018520962 0.0010411462 -9.5453416e-05) triclinic box = (-7.3729665 -8.5146093 -5.3703213) to (7.3729665 8.5146093 5.3703213) with tilt (0.0018520962 0.0010411462 -9.5453416e-05) triclinic box = (-7.3729665 -8.5146093 -5.3716629) to (7.3729665 8.5146093 5.3716629) with tilt (0.0018520962 0.0010411462 -9.5453416e-05) triclinic box = (-7.3729665 -8.5146093 -5.3716629) to (7.3729665 8.5146093 5.3716629) with tilt (0.0018525588 0.0010411462 -9.5453416e-05) triclinic box = (-7.3729665 -8.5146093 -5.3716629) to (7.3729665 8.5146093 5.3716629) with tilt (0.0018525588 0.0010414063 -9.5453416e-05) triclinic box = (-7.3729665 -8.5146093 -5.3716629) to (7.3729665 8.5146093 5.3716629) with tilt (0.0018525588 0.0010414063 -9.5477261e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2915593 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022414459 estimated relative force accuracy = 6.7500478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.020058559 -3.8280422 -1503.2156 -1630.8328 -12328.901 -51.381682 -60.866254 -1.2874066 -88.27675 -1483.5584 -1609.5068 -12167.679 -50.709777 -60.070322 -1.2705715 Loop time of 8.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3748079296266499938 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3748079296266499938 7.3748079296266499938 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3748079296266499938 7.3748079296266499938 y final -8.5167358469756795358 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3748079296266499938 7.3748079296266499938 y final -8.5167358469756795358 8.5167358469756795358 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3748079296266499938 7.3748079296266499938 y final -8.5167358469756795358 8.5167358469756795358 z final -5.3730044632785736169 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3748079296266499938 7.3748079296266499938 y final -8.5167358469756795358 8.5167358469756795358 z final -5.3730044632785736169 5.3730044632785736169 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3748079296266499938 7.3748079296266499938 y final -8.5167358469756795358 8.5167358469756795358 z final -5.3730044632785736169 5.3730044632785736169 xy final 0.0018530215222957177948 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3748079296266499938 7.3748079296266499938 y final -8.5167358469756795358 8.5167358469756795358 z final -5.3730044632785736169 5.3730044632785736169 xy final 0.0018530215222957177948 xz final 0.0010416664121116517815 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3748079296266499938 7.3748079296266499938 y final -8.5167358469756795358 8.5167358469756795358 z final -5.3730044632785736169 5.3730044632785736169 xy final 0.0018530215222957177948 xz final 0.0010416664121116517815 yz final -9.5501106833404528543e-05 remap Changing box ... triclinic box = (-7.3748079 -8.5146093 -5.3716629) to (7.3748079 8.5146093 5.3716629) with tilt (0.0018525588 0.0010414063 -9.5477261e-05) triclinic box = (-7.3748079 -8.5167358 -5.3716629) to (7.3748079 8.5167358 5.3716629) with tilt (0.0018525588 0.0010414063 -9.5477261e-05) triclinic box = (-7.3748079 -8.5167358 -5.3730045) to (7.3748079 8.5167358 5.3730045) with tilt (0.0018525588 0.0010414063 -9.5477261e-05) triclinic box = (-7.3748079 -8.5167358 -5.3730045) to (7.3748079 8.5167358 5.3730045) with tilt (0.0018530215 0.0010414063 -9.5477261e-05) triclinic box = (-7.3748079 -8.5167358 -5.3730045) to (7.3748079 8.5167358 5.3730045) with tilt (0.0018530215 0.0010416664 -9.5477261e-05) triclinic box = (-7.3748079 -8.5167358 -5.3730045) to (7.3748079 8.5167358 5.3730045) with tilt (0.0018530215 0.0010416664 -9.5501107e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29154683 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022429811 estimated relative force accuracy = 6.754671e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.024956374 -3.8280086 -2333.2098 -2460.8481 -13170.374 -51.379827 -60.868065 -1.2962385 -88.275976 -2302.699 -2428.6683 -12998.148 -50.707947 -60.07211 -1.279288 Loop time of 8.42e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.376649329858766535 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.376649329858766535 7.376649329858766535 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.376649329858766535 7.376649329858766535 y final -8.5188623727801697783 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.376649329858766535 7.376649329858766535 y final -8.5188623727801697783 8.5188623727801697783 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.376649329858766535 7.376649329858766535 y final -8.5188623727801697783 8.5188623727801697783 z final -5.3743460374267089108 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.376649329858766535 7.376649329858766535 y final -8.5188623727801697783 8.5188623727801697783 z final -5.3743460374267089108 5.3743460374267089108 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.376649329858766535 7.376649329858766535 y final -8.5188623727801697783 8.5188623727801697783 z final -5.3743460374267089108 5.3743460374267089108 xy final 0.0018534841993299989819 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.376649329858766535 7.376649329858766535 y final -8.5188623727801697783 8.5188623727801697783 z final -5.3743460374267089108 5.3743460374267089108 xy final 0.0018534841993299989819 xz final 0.0010419265036003188749 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.376649329858766535 7.376649329858766535 y final -8.5188623727801697783 8.5188623727801697783 z final -5.3743460374267089108 5.3743460374267089108 xy final 0.0018534841993299989819 xz final 0.0010419265036003188749 yz final -9.5524952303275545407e-05 remap Changing box ... triclinic box = (-7.3766493 -8.5167358 -5.3730045) to (7.3766493 8.5167358 5.3730045) with tilt (0.0018530215 0.0010416664 -9.5501107e-05) triclinic box = (-7.3766493 -8.5188624 -5.3730045) to (7.3766493 8.5188624 5.3730045) with tilt (0.0018530215 0.0010416664 -9.5501107e-05) triclinic box = (-7.3766493 -8.5188624 -5.374346) to (7.3766493 8.5188624 5.374346) with tilt (0.0018530215 0.0010416664 -9.5501107e-05) triclinic box = (-7.3766493 -8.5188624 -5.374346) to (7.3766493 8.5188624 5.374346) with tilt (0.0018534842 0.0010416664 -9.5501107e-05) triclinic box = (-7.3766493 -8.5188624 -5.374346) to (7.3766493 8.5188624 5.374346) with tilt (0.0018534842 0.0010419265 -9.5501107e-05) triclinic box = (-7.3766493 -8.5188624 -5.374346) to (7.3766493 8.5188624 5.374346) with tilt (0.0018534842 0.0010419265 -9.5524952e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29153435 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022445172 estimated relative force accuracy = 6.7592969e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.029854592 -3.8279713 -3162.4461 -3290.1444 -14010.917 -51.386719 -60.89811 -1.2988438 -88.275116 -3121.0917 -3247.1201 -13827.7 -50.714749 -60.101762 -1.2818591 Loop time of 1.052e-06 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97824 ave 97824 max 97824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97824 Ave neighs/atom = 452.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3784907300908821881 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3784907300908821881 7.3784907300908821881 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3784907300908821881 7.3784907300908821881 y final -8.520988898584656468 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3784907300908821881 7.3784907300908821881 y final -8.520988898584656468 8.520988898584656468 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3784907300908821881 7.3784907300908821881 y final -8.520988898584656468 8.520988898584656468 z final -5.3756876115748424283 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3784907300908821881 7.3784907300908821881 y final -8.520988898584656468 8.520988898584656468 z final -5.3756876115748424283 5.3756876115748424283 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3784907300908821881 7.3784907300908821881 y final -8.520988898584656468 8.520988898584656468 z final -5.3756876115748424283 5.3756876115748424283 xy final 0.0018539468763642799522 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3784907300908821881 7.3784907300908821881 y final -8.520988898584656468 8.520988898584656468 z final -5.3756876115748424283 5.3756876115748424283 xy final 0.0018539468763642799522 xz final 0.0010421865950889857514 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3784907300908821881 7.3784907300908821881 y final -8.520988898584656468 8.520988898584656468 z final -5.3756876115748424283 5.3756876115748424283 xy final 0.0018539468763642799522 xz final 0.0010421865950889857514 yz final -9.5548797773146548718e-05 remap Changing box ... triclinic box = (-7.3784907 -8.5188624 -5.374346) to (7.3784907 8.5188624 5.374346) with tilt (0.0018534842 0.0010419265 -9.5524952e-05) triclinic box = (-7.3784907 -8.5209889 -5.374346) to (7.3784907 8.5209889 5.374346) with tilt (0.0018534842 0.0010419265 -9.5524952e-05) triclinic box = (-7.3784907 -8.5209889 -5.3756876) to (7.3784907 8.5209889 5.3756876) with tilt (0.0018534842 0.0010419265 -9.5524952e-05) triclinic box = (-7.3784907 -8.5209889 -5.3756876) to (7.3784907 8.5209889 5.3756876) with tilt (0.0018539469 0.0010419265 -9.5524952e-05) triclinic box = (-7.3784907 -8.5209889 -5.3756876) to (7.3784907 8.5209889 5.3756876) with tilt (0.0018539469 0.0010421866 -9.5524952e-05) triclinic box = (-7.3784907 -8.5209889 -5.3756876) to (7.3784907 8.5209889 5.3756876) with tilt (0.0018539469 0.0010421866 -9.5548798e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29152188 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022460542 estimated relative force accuracy = 6.7639255e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.034753931 -3.8279275 -3990.4149 -4117.02 -14850.815 -50.870679 -61.007283 -1.2077659 -88.274105 -3938.2333 -4063.1829 -14656.614 -50.205456 -60.209507 -1.1919722 Loop time of 8.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3803321303229996175 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3803321303229996175 7.3803321303229996175 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3803321303229996175 7.3803321303229996175 y final -8.523115424389144934 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3803321303229996175 7.3803321303229996175 y final -8.523115424389144934 8.523115424389144934 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3803321303229996175 7.3803321303229996175 y final -8.523115424389144934 8.523115424389144934 z final -5.3770291857229777222 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3803321303229996175 7.3803321303229996175 y final -8.523115424389144934 8.523115424389144934 z final -5.3770291857229777222 5.3770291857229777222 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3803321303229996175 7.3803321303229996175 y final -8.523115424389144934 8.523115424389144934 z final -5.3770291857229777222 5.3770291857229777222 xy final 0.0018544095533985611394 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3803321303229996175 7.3803321303229996175 y final -8.523115424389144934 8.523115424389144934 z final -5.3770291857229777222 5.3770291857229777222 xy final 0.0018544095533985611394 xz final 0.0010424466865776528448 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3803321303229996175 7.3803321303229996175 y final -8.523115424389144934 8.523115424389144934 z final -5.3770291857229777222 5.3770291857229777222 xy final 0.0018544095533985611394 xz final 0.0010424466865776528448 yz final -9.5572643243017565582e-05 remap Changing box ... triclinic box = (-7.3803321 -8.5209889 -5.3756876) to (7.3803321 8.5209889 5.3756876) with tilt (0.0018539469 0.0010421866 -9.5548798e-05) triclinic box = (-7.3803321 -8.5231154 -5.3756876) to (7.3803321 8.5231154 5.3756876) with tilt (0.0018539469 0.0010421866 -9.5548798e-05) triclinic box = (-7.3803321 -8.5231154 -5.3770292) to (7.3803321 8.5231154 5.3770292) with tilt (0.0018539469 0.0010421866 -9.5548798e-05) triclinic box = (-7.3803321 -8.5231154 -5.3770292) to (7.3803321 8.5231154 5.3770292) with tilt (0.0018544096 0.0010421866 -9.5548798e-05) triclinic box = (-7.3803321 -8.5231154 -5.3770292) to (7.3803321 8.5231154 5.3770292) with tilt (0.0018544096 0.0010424467 -9.5548798e-05) triclinic box = (-7.3803321 -8.5231154 -5.3770292) to (7.3803321 8.5231154 5.3770292) with tilt (0.0018544096 0.0010424467 -9.5572643e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29150941 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022475921 estimated relative force accuracy = 6.7685567e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.039653486 -3.8278746 -4815.6792 -4943.3268 -15689.372 -51.307292 -60.765036 -1.3891697 -88.272887 -4752.7059 -4878.6842 -15484.206 -50.63636 -59.970428 -1.3710039 Loop time of 8.22e-07 on 1 procs for 0 steps with 216 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97536 ave 97536 max 97536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97536 Ave neighs/atom = 451.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3821735305551161588 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3821735305551161588 7.3821735305551161588 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3821735305551161588 7.3821735305551161588 y final -8.5252419501936351764 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3821735305551161588 7.3821735305551161588 y final -8.5252419501936351764 8.5252419501936351764 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3821735305551161588 7.3821735305551161588 y final -8.5252419501936351764 8.5252419501936351764 z final -5.3783707598711121278 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3821735305551161588 7.3821735305551161588 y final -8.5252419501936351764 8.5252419501936351764 z final -5.3783707598711121278 5.3783707598711121278 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3821735305551161588 7.3821735305551161588 y final -8.5252419501936351764 8.5252419501936351764 z final -5.3783707598711121278 5.3783707598711121278 xy final 0.0018548722304328423265 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3821735305551161588 7.3821735305551161588 y final -8.5252419501936351764 8.5252419501936351764 z final -5.3783707598711121278 5.3783707598711121278 xy final 0.0018548722304328423265 xz final 0.001042706778066320155 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3821735305551161588 7.3821735305551161588 y final -8.5252419501936351764 8.5252419501936351764 z final -5.3783707598711121278 5.3783707598711121278 xy final 0.0018548722304328423265 xz final 0.001042706778066320155 yz final -9.5596488712888595999e-05 remap Changing box ... triclinic box = (-7.3821735 -8.5231154 -5.3770292) to (7.3821735 8.5231154 5.3770292) with tilt (0.0018544096 0.0010424467 -9.5572643e-05) triclinic box = (-7.3821735 -8.525242 -5.3770292) to (7.3821735 8.525242 5.3770292) with tilt (0.0018544096 0.0010424467 -9.5572643e-05) triclinic box = (-7.3821735 -8.525242 -5.3783708) to (7.3821735 8.525242 5.3783708) with tilt (0.0018544096 0.0010424467 -9.5572643e-05) triclinic box = (-7.3821735 -8.525242 -5.3783708) to (7.3821735 8.525242 5.3783708) with tilt (0.0018548722 0.0010424467 -9.5572643e-05) triclinic box = (-7.3821735 -8.525242 -5.3783708) to (7.3821735 8.525242 5.3783708) with tilt (0.0018548722 0.0010427068 -9.5572643e-05) triclinic box = (-7.3821735 -8.525242 -5.3783708) to (7.3821735 8.525242 5.3783708) with tilt (0.0018548722 0.0010427068 -9.5596489e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29149694 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022491308 estimated relative force accuracy = 6.7731907e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.044552831 -3.8278214 -5642.2324 -5770.0047 -16527.15 -51.400247 -60.974546 -1.2908757 -88.27166 -5568.4504 -5694.5519 -16311.029 -50.7281 -60.177199 -1.2739953 Loop time of 9.62e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97476 ave 97476 max 97476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97476 Ave neighs/atom = 451.27778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3840149307872318118 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3840149307872318118 7.3840149307872318118 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3840149307872318118 7.3840149307872318118 y final -8.5273684759981218662 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3840149307872318118 7.3840149307872318118 y final -8.5273684759981218662 8.5273684759981218662 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3840149307872318118 7.3840149307872318118 y final -8.5273684759981218662 8.5273684759981218662 z final -5.3797123340192456453 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3840149307872318118 7.3840149307872318118 y final -8.5273684759981218662 8.5273684759981218662 z final -5.3797123340192456453 5.3797123340192456453 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3840149307872318118 7.3840149307872318118 y final -8.5273684759981218662 8.5273684759981218662 z final -5.3797123340192456453 5.3797123340192456453 xy final 0.0018553349074671232968 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3840149307872318118 7.3840149307872318118 y final -8.5273684759981218662 8.5273684759981218662 z final -5.3797123340192456453 5.3797123340192456453 xy final 0.0018553349074671232968 xz final 0.0010429668695549870316 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3840149307872318118 7.3840149307872318118 y final -8.5273684759981218662 8.5273684759981218662 z final -5.3797123340192456453 5.3797123340192456453 xy final 0.0018553349074671232968 xz final 0.0010429668695549870316 yz final -9.5620334182759585758e-05 remap Changing box ... triclinic box = (-7.3840149 -8.525242 -5.3783708) to (7.3840149 8.525242 5.3783708) with tilt (0.0018548722 0.0010427068 -9.5596489e-05) triclinic box = (-7.3840149 -8.5273685 -5.3783708) to (7.3840149 8.5273685 5.3783708) with tilt (0.0018548722 0.0010427068 -9.5596489e-05) triclinic box = (-7.3840149 -8.5273685 -5.3797123) to (7.3840149 8.5273685 5.3797123) with tilt (0.0018548722 0.0010427068 -9.5596489e-05) triclinic box = (-7.3840149 -8.5273685 -5.3797123) to (7.3840149 8.5273685 5.3797123) with tilt (0.0018553349 0.0010427068 -9.5596489e-05) triclinic box = (-7.3840149 -8.5273685 -5.3797123) to (7.3840149 8.5273685 5.3797123) with tilt (0.0018553349 0.0010429669 -9.5596489e-05) triclinic box = (-7.3840149 -8.5273685 -5.3797123) to (7.3840149 8.5273685 5.3797123) with tilt (0.0018553349 0.0010429669 -9.5620334e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29148447 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022506705 estimated relative force accuracy = 6.7778272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.049452161 -3.8277652 -6468.1419 -6595.9937 -17364.514 -51.436103 -61.007834 -1.2790106 -88.270363 -6383.5597 -6509.7397 -17137.443 -50.763487 -60.210051 -1.2622853 Loop time of 1.342e-06 on 1 procs for 0 steps with 216 atoms 223.5% 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 | | 1.342e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3858563310193492413 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3858563310193492413 7.3858563310193492413 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3858563310193492413 7.3858563310193492413 y final -8.5294950018026103322 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3858563310193492413 7.3858563310193492413 y final -8.5294950018026103322 8.5294950018026103322 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3858563310193492413 7.3858563310193492413 y final -8.5294950018026103322 8.5294950018026103322 z final -5.3810539081673809392 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3858563310193492413 7.3858563310193492413 y final -8.5294950018026103322 8.5294950018026103322 z final -5.3810539081673809392 5.3810539081673809392 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3858563310193492413 7.3858563310193492413 y final -8.5294950018026103322 8.5294950018026103322 z final -5.3810539081673809392 5.3810539081673809392 xy final 0.001855797584501404484 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3858563310193492413 7.3858563310193492413 y final -8.5294950018026103322 8.5294950018026103322 z final -5.3810539081673809392 5.3810539081673809392 xy final 0.001855797584501404484 xz final 0.001043226961043654125 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3858563310193492413 7.3858563310193492413 y final -8.5294950018026103322 8.5294950018026103322 z final -5.3810539081673809392 5.3810539081673809392 xy final 0.001855797584501404484 xz final 0.001043226961043654125 yz final -9.5644179652630616174e-05 remap Changing box ... triclinic box = (-7.3858563 -8.5273685 -5.3797123) to (7.3858563 8.5273685 5.3797123) with tilt (0.0018553349 0.0010429669 -9.5620334e-05) triclinic box = (-7.3858563 -8.529495 -5.3797123) to (7.3858563 8.529495 5.3797123) with tilt (0.0018553349 0.0010429669 -9.5620334e-05) triclinic box = (-7.3858563 -8.529495 -5.3810539) to (7.3858563 8.529495 5.3810539) with tilt (0.0018553349 0.0010429669 -9.5620334e-05) triclinic box = (-7.3858563 -8.529495 -5.3810539) to (7.3858563 8.529495 5.3810539) with tilt (0.0018557976 0.0010429669 -9.5620334e-05) triclinic box = (-7.3858563 -8.529495 -5.3810539) to (7.3858563 8.529495 5.3810539) with tilt (0.0018557976 0.001043227 -9.5620334e-05) triclinic box = (-7.3858563 -8.529495 -5.3810539) to (7.3858563 8.529495 5.3810539) with tilt (0.0018557976 0.001043227 -9.564418e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291472 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002252211 estimated relative force accuracy = 6.7824664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.054351329 -3.8277034 -7293.3455 -7421.2642 -18200.889 -51.449196 -61.026189 -1.2810023 -88.268938 -7197.9724 -7324.2183 -17962.881 -50.776408 -60.228166 -1.264251 Loop time of 1.132e-06 on 1 procs for 0 steps with 216 atoms 265.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.132e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97224 ave 97224 max 97224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97224 Ave neighs/atom = 450.11111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3876977312514648943 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3876977312514648943 7.3876977312514648943 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3876977312514648943 7.3876977312514648943 y final -8.5316215276070970219 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3876977312514648943 7.3876977312514648943 y final -8.5316215276070970219 8.5316215276070970219 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3876977312514648943 7.3876977312514648943 y final -8.5316215276070970219 8.5316215276070970219 z final -5.3823954823155144567 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3876977312514648943 7.3876977312514648943 y final -8.5316215276070970219 8.5316215276070970219 z final -5.3823954823155144567 5.3823954823155144567 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3876977312514648943 7.3876977312514648943 y final -8.5316215276070970219 8.5316215276070970219 z final -5.3823954823155144567 5.3823954823155144567 xy final 0.0018562602615356852374 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3876977312514648943 7.3876977312514648943 y final -8.5316215276070970219 8.5316215276070970219 z final -5.3823954823155144567 5.3823954823155144567 xy final 0.0018562602615356852374 xz final 0.0010434870525323212184 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3876977312514648943 7.3876977312514648943 y final -8.5316215276070970219 8.5316215276070970219 z final -5.3823954823155144567 5.3823954823155144567 xy final 0.0018562602615356852374 xz final 0.0010434870525323212184 yz final -9.5668025122501605933e-05 remap Changing box ... triclinic box = (-7.3876977 -8.529495 -5.3810539) to (7.3876977 8.529495 5.3810539) with tilt (0.0018557976 0.001043227 -9.564418e-05) triclinic box = (-7.3876977 -8.5316215 -5.3810539) to (7.3876977 8.5316215 5.3810539) with tilt (0.0018557976 0.001043227 -9.564418e-05) triclinic box = (-7.3876977 -8.5316215 -5.3823955) to (7.3876977 8.5316215 5.3823955) with tilt (0.0018557976 0.001043227 -9.564418e-05) triclinic box = (-7.3876977 -8.5316215 -5.3823955) to (7.3876977 8.5316215 5.3823955) with tilt (0.0018562603 0.001043227 -9.564418e-05) triclinic box = (-7.3876977 -8.5316215 -5.3823955) to (7.3876977 8.5316215 5.3823955) with tilt (0.0018562603 0.0010434871 -9.564418e-05) triclinic box = (-7.3876977 -8.5316215 -5.3823955) to (7.3876977 8.5316215 5.3823955) with tilt (0.0018562603 0.0010434871 -9.5668025e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29145953 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022537524 estimated relative force accuracy = 6.7871083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.059251524 -3.8276358 -8117.5805 -8245.4483 -19036.402 -51.42324 -61.037767 -1.2785787 -88.267379 -8011.4291 -8137.6248 -18787.468 -50.750792 -60.239593 -1.2618591 Loop time of 8.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3895391314835814356 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3895391314835814356 7.3895391314835814356 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3895391314835814356 7.3895391314835814356 y final -8.5337480534115872643 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3895391314835814356 7.3895391314835814356 y final -8.5337480534115872643 8.5337480534115872643 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3895391314835814356 7.3895391314835814356 y final -8.5337480534115872643 8.5337480534115872643 z final -5.3837370564636497505 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3895391314835814356 7.3895391314835814356 y final -8.5337480534115872643 8.5337480534115872643 z final -5.3837370564636497505 5.3837370564636497505 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3895391314835814356 7.3895391314835814356 y final -8.5337480534115872643 8.5337480534115872643 z final -5.3837370564636497505 5.3837370564636497505 xy final 0.0018567229385699664246 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3895391314835814356 7.3895391314835814356 y final -8.5337480534115872643 8.5337480534115872643 z final -5.3837370564636497505 5.3837370564636497505 xy final 0.0018567229385699664246 xz final 0.0010437471440209883117 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3895391314835814356 7.3895391314835814356 y final -8.5337480534115872643 8.5337480534115872643 z final -5.3837370564636497505 5.3837370564636497505 xy final 0.0018567229385699664246 xz final 0.0010437471440209883117 yz final -9.5691870592372636349e-05 remap Changing box ... triclinic box = (-7.3895391 -8.5316215 -5.3823955) to (7.3895391 8.5316215 5.3823955) with tilt (0.0018562603 0.0010434871 -9.5668025e-05) triclinic box = (-7.3895391 -8.5337481 -5.3823955) to (7.3895391 8.5337481 5.3823955) with tilt (0.0018562603 0.0010434871 -9.5668025e-05) triclinic box = (-7.3895391 -8.5337481 -5.3837371) to (7.3895391 8.5337481 5.3837371) with tilt (0.0018562603 0.0010434871 -9.5668025e-05) triclinic box = (-7.3895391 -8.5337481 -5.3837371) to (7.3895391 8.5337481 5.3837371) with tilt (0.0018567229 0.0010434871 -9.5668025e-05) triclinic box = (-7.3895391 -8.5337481 -5.3837371) to (7.3895391 8.5337481 5.3837371) with tilt (0.0018567229 0.0010437471 -9.5668025e-05) triclinic box = (-7.3895391 -8.5337481 -5.3837371) to (7.3895391 8.5337481 5.3837371) with tilt (0.0018567229 0.0010437471 -9.5691871e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29144707 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022552947 estimated relative force accuracy = 6.7917529e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.064151814 -3.8275644 -8940.9674 -9068.948 -19871.062 -51.46167 -61.068544 -1.2843747 -88.265732 -8824.0487 -8950.3558 -19611.214 -50.788719 -60.269967 -1.2675792 Loop time of 9.73e-07 on 1 procs for 0 steps with 216 atoms 205.5% 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 | | 9.73e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391380531715698865 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391380531715698865 7.391380531715698865 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391380531715698865 7.391380531715698865 y final -8.5358745792160757304 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391380531715698865 7.391380531715698865 y final -8.5358745792160757304 8.5358745792160757304 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391380531715698865 7.391380531715698865 y final -8.5358745792160757304 8.5358745792160757304 z final -5.3850786306117841562 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391380531715698865 7.391380531715698865 y final -8.5358745792160757304 8.5358745792160757304 z final -5.3850786306117841562 5.3850786306117841562 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391380531715698865 7.391380531715698865 y final -8.5358745792160757304 8.5358745792160757304 z final -5.3850786306117841562 5.3850786306117841562 xy final 0.0018571856156042476117 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391380531715698865 7.391380531715698865 y final -8.5358745792160757304 8.5358745792160757304 z final -5.3850786306117841562 5.3850786306117841562 xy final 0.0018571856156042476117 xz final 0.0010440072355096554051 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391380531715698865 7.391380531715698865 y final -8.5358745792160757304 8.5358745792160757304 z final -5.3850786306117841562 5.3850786306117841562 xy final 0.0018571856156042476117 xz final 0.0010440072355096554051 yz final -9.5715716062243653213e-05 remap Changing box ... triclinic box = (-7.3913805 -8.5337481 -5.3837371) to (7.3913805 8.5337481 5.3837371) with tilt (0.0018567229 0.0010437471 -9.5691871e-05) triclinic box = (-7.3913805 -8.5358746 -5.3837371) to (7.3913805 8.5358746 5.3837371) with tilt (0.0018567229 0.0010437471 -9.5691871e-05) triclinic box = (-7.3913805 -8.5358746 -5.3850786) to (7.3913805 8.5358746 5.3850786) with tilt (0.0018567229 0.0010437471 -9.5691871e-05) triclinic box = (-7.3913805 -8.5358746 -5.3850786) to (7.3913805 8.5358746 5.3850786) with tilt (0.0018571856 0.0010437471 -9.5691871e-05) triclinic box = (-7.3913805 -8.5358746 -5.3850786) to (7.3913805 8.5358746 5.3850786) with tilt (0.0018571856 0.0010440072 -9.5691871e-05) triclinic box = (-7.3913805 -8.5358746 -5.3850786) to (7.3913805 8.5358746 5.3850786) with tilt (0.0018571856 0.0010440072 -9.5715716e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2914346 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022568378 estimated relative force accuracy = 6.7964001e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0690522 -3.8274887 -9763.7336 -9891.7198 -20705.035 -51.464036 -61.096303 -1.2698044 -88.263987 -9636.0559 -9762.3684 -20434.281 -50.791055 -60.297363 -1.2531995 Loop time of 1.012e-06 on 1 procs for 0 steps with 216 atoms 197.6% 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 | | 1.012e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3932219319478145181 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3932219319478145181 7.3932219319478145181 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3932219319478145181 7.3932219319478145181 y final -8.5380011050205624201 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3932219319478145181 7.3932219319478145181 y final -8.5380011050205624201 8.5380011050205624201 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3932219319478145181 7.3932219319478145181 y final -8.5380011050205624201 8.5380011050205624201 z final -5.3864202047599185619 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3932219319478145181 7.3932219319478145181 y final -8.5380011050205624201 8.5380011050205624201 z final -5.3864202047599185619 5.3864202047599185619 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3932219319478145181 7.3932219319478145181 y final -8.5380011050205624201 8.5380011050205624201 z final -5.3864202047599185619 5.3864202047599185619 xy final 0.001857648292638528582 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3932219319478145181 7.3932219319478145181 y final -8.5380011050205624201 8.5380011050205624201 z final -5.3864202047599185619 5.3864202047599185619 xy final 0.001857648292638528582 xz final 0.0010442673269983224985 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3932219319478145181 7.3932219319478145181 y final -8.5380011050205624201 8.5380011050205624201 z final -5.3864202047599185619 5.3864202047599185619 xy final 0.001857648292638528582 xz final 0.0010442673269983224985 yz final -9.5739561532114642972e-05 remap Changing box ... triclinic box = (-7.3932219 -8.5358746 -5.3850786) to (7.3932219 8.5358746 5.3850786) with tilt (0.0018571856 0.0010440072 -9.5715716e-05) triclinic box = (-7.3932219 -8.5380011 -5.3850786) to (7.3932219 8.5380011 5.3850786) with tilt (0.0018571856 0.0010440072 -9.5715716e-05) triclinic box = (-7.3932219 -8.5380011 -5.3864202) to (7.3932219 8.5380011 5.3864202) with tilt (0.0018571856 0.0010440072 -9.5715716e-05) triclinic box = (-7.3932219 -8.5380011 -5.3864202) to (7.3932219 8.5380011 5.3864202) with tilt (0.0018576483 0.0010440072 -9.5715716e-05) triclinic box = (-7.3932219 -8.5380011 -5.3864202) to (7.3932219 8.5380011 5.3864202) with tilt (0.0018576483 0.0010442673 -9.5715716e-05) triclinic box = (-7.3932219 -8.5380011 -5.3864202) to (7.3932219 8.5380011 5.3864202) with tilt (0.0018576483 0.0010442673 -9.5739562e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29142214 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022583819 estimated relative force accuracy = 6.80105e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.073953104 -3.8274064 -10585.513 -10713.528 -21538.008 -51.457071 -61.121692 -1.2691698 -88.262089 -10447.089 -10573.43 -21256.361 -50.78418 -60.32242 -1.2525732 Loop time of 9.62e-07 on 1 procs for 0 steps with 216 atoms 311.9% 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3950633321799319475 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3950633321799319475 7.3950633321799319475 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3950633321799319475 7.3950633321799319475 y final -8.5401276308250526625 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3950633321799319475 7.3950633321799319475 y final -8.5401276308250526625 8.5401276308250526625 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3950633321799319475 7.3950633321799319475 y final -8.5401276308250526625 8.5401276308250526625 z final -5.3877617789080529676 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3950633321799319475 7.3950633321799319475 y final -8.5401276308250526625 8.5401276308250526625 z final -5.3877617789080529676 5.3877617789080529676 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3950633321799319475 7.3950633321799319475 y final -8.5401276308250526625 8.5401276308250526625 z final -5.3877617789080529676 5.3877617789080529676 xy final 0.0018581109696728097692 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3950633321799319475 7.3950633321799319475 y final -8.5401276308250526625 8.5401276308250526625 z final -5.3877617789080529676 5.3877617789080529676 xy final 0.0018581109696728097692 xz final 0.0010445274184869895919 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3950633321799319475 7.3950633321799319475 y final -8.5401276308250526625 8.5401276308250526625 z final -5.3877617789080529676 5.3877617789080529676 xy final 0.0018581109696728097692 xz final 0.0010445274184869895919 yz final -9.5763407001985673388e-05 remap Changing box ... triclinic box = (-7.3950633 -8.5380011 -5.3864202) to (7.3950633 8.5380011 5.3864202) with tilt (0.0018576483 0.0010442673 -9.5739562e-05) triclinic box = (-7.3950633 -8.5401276 -5.3864202) to (7.3950633 8.5401276 5.3864202) with tilt (0.0018576483 0.0010442673 -9.5739562e-05) triclinic box = (-7.3950633 -8.5401276 -5.3877618) to (7.3950633 8.5401276 5.3877618) with tilt (0.0018576483 0.0010442673 -9.5739562e-05) triclinic box = (-7.3950633 -8.5401276 -5.3877618) to (7.3950633 8.5401276 5.3877618) with tilt (0.001858111 0.0010442673 -9.5739562e-05) triclinic box = (-7.3950633 -8.5401276 -5.3877618) to (7.3950633 8.5401276 5.3877618) with tilt (0.001858111 0.0010445274 -9.5739562e-05) triclinic box = (-7.3950633 -8.5401276 -5.3877618) to (7.3950633 8.5401276 5.3877618) with tilt (0.001858111 0.0010445274 -9.5763407e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29140967 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022599268 estimated relative force accuracy = 6.8057025e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.078854466 -3.82732 -11406.463 -11534.55 -22370.162 -51.487445 -61.139697 -1.2722452 -88.260097 -11257.304 -11383.716 -22077.633 -50.814157 -60.340189 -1.2556084 Loop time of 1.433e-06 on 1 procs for 0 steps with 216 atoms 209.4% 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 | | 1.433e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3969047324120484888 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3969047324120484888 7.3969047324120484888 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3969047324120484888 7.3969047324120484888 y final -8.5422541566295411286 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3969047324120484888 7.3969047324120484888 y final -8.5422541566295411286 8.5422541566295411286 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3969047324120484888 7.3969047324120484888 y final -8.5422541566295411286 8.5422541566295411286 z final -5.3891033530561882614 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3969047324120484888 7.3969047324120484888 y final -8.5422541566295411286 8.5422541566295411286 z final -5.3891033530561882614 5.3891033530561882614 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3969047324120484888 7.3969047324120484888 y final -8.5422541566295411286 8.5422541566295411286 z final -5.3891033530561882614 5.3891033530561882614 xy final 0.0018585736467070909563 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3969047324120484888 7.3969047324120484888 y final -8.5422541566295411286 8.5422541566295411286 z final -5.3891033530561882614 5.3891033530561882614 xy final 0.0018585736467070909563 xz final 0.0010447875099756566853 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3969047324120484888 7.3969047324120484888 y final -8.5422541566295411286 8.5422541566295411286 z final -5.3891033530561882614 5.3891033530561882614 xy final 0.0018585736467070909563 xz final 0.0010447875099756566853 yz final -9.5787252471856690252e-05 remap Changing box ... triclinic box = (-7.3969047 -8.5401276 -5.3877618) to (7.3969047 8.5401276 5.3877618) with tilt (0.001858111 0.0010445274 -9.5763407e-05) triclinic box = (-7.3969047 -8.5422542 -5.3877618) to (7.3969047 8.5422542 5.3877618) with tilt (0.001858111 0.0010445274 -9.5763407e-05) triclinic box = (-7.3969047 -8.5422542 -5.3891034) to (7.3969047 8.5422542 5.3891034) with tilt (0.001858111 0.0010445274 -9.5763407e-05) triclinic box = (-7.3969047 -8.5422542 -5.3891034) to (7.3969047 8.5422542 5.3891034) with tilt (0.0018585736 0.0010445274 -9.5763407e-05) triclinic box = (-7.3969047 -8.5422542 -5.3891034) to (7.3969047 8.5422542 5.3891034) with tilt (0.0018585736 0.0010447875 -9.5763407e-05) triclinic box = (-7.3969047 -8.5422542 -5.3891034) to (7.3969047 8.5422542 5.3891034) with tilt (0.0018585736 0.0010447875 -9.5787252e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29139721 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022614727 estimated relative force accuracy = 6.8103578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.083754696 -3.827225 -12225.163 -12352.32 -23201.494 -50.643576 -61.313882 -1.1770437 -88.257905 -12065.297 -12190.792 -22898.094 -49.981324 -60.512097 -1.1616518 Loop time of 8.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3987461326441641418 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3987461326441641418 7.3987461326441641418 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3987461326441641418 7.3987461326441641418 y final -8.5443806824340278183 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3987461326441641418 7.3987461326441641418 y final -8.5443806824340278183 8.5443806824340278183 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3987461326441641418 7.3987461326441641418 y final -8.5443806824340278183 8.5443806824340278183 z final -5.3904449272043217789 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3987461326441641418 7.3987461326441641418 y final -8.5443806824340278183 8.5443806824340278183 z final -5.3904449272043217789 5.3904449272043217789 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3987461326441641418 7.3987461326441641418 y final -8.5443806824340278183 8.5443806824340278183 z final -5.3904449272043217789 5.3904449272043217789 xy final 0.0018590363237413719266 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3987461326441641418 7.3987461326441641418 y final -8.5443806824340278183 8.5443806824340278183 z final -5.3904449272043217789 5.3904449272043217789 xy final 0.0018590363237413719266 xz final 0.0010450476014643237787 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3987461326441641418 7.3987461326441641418 y final -8.5443806824340278183 8.5443806824340278183 z final -5.3904449272043217789 5.3904449272043217789 xy final 0.0018590363237413719266 xz final 0.0010450476014643237787 yz final -9.5811097941727693564e-05 remap Changing box ... triclinic box = (-7.3987461 -8.5422542 -5.3891034) to (7.3987461 8.5422542 5.3891034) with tilt (0.0018585736 0.0010447875 -9.5787252e-05) triclinic box = (-7.3987461 -8.5443807 -5.3891034) to (7.3987461 8.5443807 5.3891034) with tilt (0.0018585736 0.0010447875 -9.5787252e-05) triclinic box = (-7.3987461 -8.5443807 -5.3904449) to (7.3987461 8.5443807 5.3904449) with tilt (0.0018585736 0.0010447875 -9.5787252e-05) triclinic box = (-7.3987461 -8.5443807 -5.3904449) to (7.3987461 8.5443807 5.3904449) with tilt (0.0018590363 0.0010447875 -9.5787252e-05) triclinic box = (-7.3987461 -8.5443807 -5.3904449) to (7.3987461 8.5443807 5.3904449) with tilt (0.0018590363 0.0010450476 -9.5787252e-05) triclinic box = (-7.3987461 -8.5443807 -5.3904449) to (7.3987461 8.5443807 5.3904449) with tilt (0.0018590363 0.0010450476 -9.5811098e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29138475 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022630194 estimated relative force accuracy = 6.8150156e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.088654887 -3.8271191 -13041.935 -13170.089 -24028.147 -51.502757 -61.186231 -1.2651846 -88.255463 -12871.389 -12997.867 -23713.938 -50.829269 -60.386115 -1.2486401 Loop time of 1.092e-06 on 1 procs for 0 steps with 216 atoms 274.7% 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 | | 1.092e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97056 ave 97056 max 97056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97056 Ave neighs/atom = 449.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4005875328762815712 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4005875328762815712 7.4005875328762815712 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4005875328762815712 7.4005875328762815712 y final -8.5465072082385162844 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4005875328762815712 7.4005875328762815712 y final -8.5465072082385162844 8.5465072082385162844 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4005875328762815712 7.4005875328762815712 y final -8.5465072082385162844 8.5465072082385162844 z final -5.3917865013524570728 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4005875328762815712 7.4005875328762815712 y final -8.5465072082385162844 8.5465072082385162844 z final -5.3917865013524570728 5.3917865013524570728 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4005875328762815712 7.4005875328762815712 y final -8.5465072082385162844 8.5465072082385162844 z final -5.3917865013524570728 5.3917865013524570728 xy final 0.0018594990007756531138 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4005875328762815712 7.4005875328762815712 y final -8.5465072082385162844 8.5465072082385162844 z final -5.3917865013524570728 5.3917865013524570728 xy final 0.0018594990007756531138 xz final 0.0010453076929529908721 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4005875328762815712 7.4005875328762815712 y final -8.5465072082385162844 8.5465072082385162844 z final -5.3917865013524570728 5.3917865013524570728 xy final 0.0018594990007756531138 xz final 0.0010453076929529908721 yz final -9.5834943411598710428e-05 remap Changing box ... triclinic box = (-7.4005875 -8.5443807 -5.3904449) to (7.4005875 8.5443807 5.3904449) with tilt (0.0018590363 0.0010450476 -9.5811098e-05) triclinic box = (-7.4005875 -8.5465072 -5.3904449) to (7.4005875 8.5465072 5.3904449) with tilt (0.0018590363 0.0010450476 -9.5811098e-05) triclinic box = (-7.4005875 -8.5465072 -5.3917865) to (7.4005875 8.5465072 5.3917865) with tilt (0.0018590363 0.0010450476 -9.5811098e-05) triclinic box = (-7.4005875 -8.5465072 -5.3917865) to (7.4005875 8.5465072 5.3917865) with tilt (0.001859499 0.0010450476 -9.5811098e-05) triclinic box = (-7.4005875 -8.5465072 -5.3917865) to (7.4005875 8.5465072 5.3917865) with tilt (0.001859499 0.0010453077 -9.5811098e-05) triclinic box = (-7.4005875 -8.5465072 -5.3917865) to (7.4005875 8.5465072 5.3917865) with tilt (0.001859499 0.0010453077 -9.5834943e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29137229 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002264567 estimated relative force accuracy = 6.8196762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.093556896 -3.8270118 -13860.444 -13988.603 -24852.391 -51.479531 -61.216952 -1.26869 -88.252988 -13679.195 -13805.678 -24527.402 -50.806347 -60.416435 -1.2520997 Loop time of 1.092e-06 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96912 ave 96912 max 96912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96912 Ave neighs/atom = 448.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4024289331083972243 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4024289331083972243 7.4024289331083972243 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4024289331083972243 7.4024289331083972243 y final -8.5486337340430047504 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4024289331083972243 7.4024289331083972243 y final -8.5486337340430047504 8.5486337340430047504 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4024289331083972243 7.4024289331083972243 y final -8.5486337340430047504 8.5486337340430047504 z final -5.3931280755005905903 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4024289331083972243 7.4024289331083972243 y final -8.5486337340430047504 8.5486337340430047504 z final -5.3931280755005905903 5.3931280755005905903 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4024289331083972243 7.4024289331083972243 y final -8.5486337340430047504 8.5486337340430047504 z final -5.3931280755005905903 5.3931280755005905903 xy final 0.0018599616778099338672 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4024289331083972243 7.4024289331083972243 y final -8.5486337340430047504 8.5486337340430047504 z final -5.3931280755005905903 5.3931280755005905903 xy final 0.0018599616778099338672 xz final 0.0010455677844416577486 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4024289331083972243 7.4024289331083972243 y final -8.5486337340430047504 8.5486337340430047504 z final -5.3931280755005905903 5.3931280755005905903 xy final 0.0018599616778099338672 xz final 0.0010455677844416577486 yz final -9.5858788881469713739e-05 remap Changing box ... triclinic box = (-7.4024289 -8.5465072 -5.3917865) to (7.4024289 8.5465072 5.3917865) with tilt (0.001859499 0.0010453077 -9.5834943e-05) triclinic box = (-7.4024289 -8.5486337 -5.3917865) to (7.4024289 8.5486337 5.3917865) with tilt (0.001859499 0.0010453077 -9.5834943e-05) triclinic box = (-7.4024289 -8.5486337 -5.3931281) to (7.4024289 8.5486337 5.3931281) with tilt (0.001859499 0.0010453077 -9.5834943e-05) triclinic box = (-7.4024289 -8.5486337 -5.3931281) to (7.4024289 8.5486337 5.3931281) with tilt (0.0018599617 0.0010453077 -9.5834943e-05) triclinic box = (-7.4024289 -8.5486337 -5.3931281) to (7.4024289 8.5486337 5.3931281) with tilt (0.0018599617 0.0010455678 -9.5834943e-05) triclinic box = (-7.4024289 -8.5486337 -5.3931281) to (7.4024289 8.5486337 5.3931281) with tilt (0.0018599617 0.0010455678 -9.5858789e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29135983 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022661155 estimated relative force accuracy = 6.8243394e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.09845915 -3.8269064 -14678.108 -14806.335 -25681.395 -51.518271 -61.234804 -1.2587079 -88.250559 -14486.166 -14612.717 -25345.566 -50.84458 -60.434053 -1.2422481 Loop time of 1.001e-06 on 1 procs for 0 steps with 216 atoms 199.8% 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 | | 1.001e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96912 ave 96912 max 96912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96912 Ave neighs/atom = 448.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 132.76140852407598913 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 -7.3619181280018350932 $(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 -7.3619181280018350932 7.3619181280018350932 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 -7.3619181280018350932 7.3619181280018350932 y final -8.5018501663442620497 $(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 -7.3619181280018350932 7.3619181280018350932 y final -8.5018501663442620497 8.5018501663442620497 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 -7.3619181280018350932 7.3619181280018350932 y final -8.5018501663442620497 8.5018501663442620497 z final -5.3636134442416327772 $(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 -7.3619181280018350932 7.3619181280018350932 y final -8.5018501663442620497 8.5018501663442620497 z final -5.3636134442416327772 5.3636134442416327772 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 -7.3619181280018350932 7.3619181280018350932 y final -8.5018501663442620497 8.5018501663442620497 z final -5.3636134442416327772 5.3636134442416327772 xy final 0.0018497827830557503521 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3619181280018350932 7.3619181280018350932 y final -8.5018501663442620497 8.5018501663442620497 z final -5.3636134442416327772 5.3636134442416327772 xy final 0.0018497827830557503521 xz final 0.0010398457716909821277 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3619181280018350932 7.3619181280018350932 y final -8.5018501663442620497 8.5018501663442620497 z final -5.3636134442416327772 5.3636134442416327772 xy final 0.0018497827830557503521 xz final 0.0010398457716909821277 yz final -9.5334188544307451154e-05 remap Changing box ... triclinic box = (-7.3619181 -8.5486337 -5.3931281) to (7.3619181 8.5486337 5.3931281) with tilt (0.0018599617 0.0010455678 -9.5858789e-05) triclinic box = (-7.3619181 -8.5018502 -5.3931281) to (7.3619181 8.5018502 5.3931281) with tilt (0.0018599617 0.0010455678 -9.5858789e-05) triclinic box = (-7.3619181 -8.5018502 -5.3636134) to (7.3619181 8.5018502 5.3636134) with tilt (0.0018599617 0.0010455678 -9.5858789e-05) triclinic box = (-7.3619181 -8.5018502 -5.3636134) to (7.3619181 8.5018502 5.3636134) with tilt (0.0018497828 0.0010455678 -9.5858789e-05) triclinic box = (-7.3619181 -8.5018502 -5.3636134) to (7.3619181 8.5018502 5.3636134) with tilt (0.0018497828 0.0010398458 -9.5858789e-05) triclinic box = (-7.3619181 -8.5018502 -5.3636134) to (7.3619181 8.5018502 5.3636134) with tilt (0.0018497828 0.0010398458 -9.5334189e-05) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29163417 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022322532 estimated relative force accuracy = 6.7223641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.91 | 15.91 | 15.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0 -3.8281414 3492.7756 3366.8793 -7263.2164 -51.414649 -60.534819 -1.2291532 -88.279038 3447.1015 3322.8515 -7168.2373 -50.742314 -59.743222 -1.2130799 185 0 -3.8283083 -0.19556575 0.057253591 0.13161798 -4.9311632 0.28007306 0.013257329 -88.282888 -0.19300839 0.056504901 0.12989685 -4.8666797 0.27641062 0.013083967 Loop time of 0.283308 on 1 procs for 42 steps with 216 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.2790383306892 -88.2828878851905 -88.2828878851905 Force two-norm initial, final = 337.65198 0.1656673 Force max component initial, final = 280.76318 0.16472447 Final line search alpha, max atom move = 7.5822163e-05 1.2489766e-05 Iterations, force evaluations = 42 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11393 | 0.11393 | 0.11393 | 0.0 | 40.21 Bond | 0.020762 | 0.020762 | 0.020762 | 0.0 | 7.33 Kspace | 0.054954 | 0.054954 | 0.054954 | 0.0 | 19.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5193e-05 | 6.5193e-05 | 6.5193e-05 | 0.0 | 0.02 Other | | 0.09229 | | | 32.58 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98088 ave 98088 max 98088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98088 Ave neighs/atom = 454.11111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164727 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022297926 estimated relative force accuracy = 6.7149543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.079316642 -3.8283083 -0.1975868 0.055085505 0.12941067 -4.9312622 0.28005898 0.013248579 -88.282888 -0.19500301 0.054365166 0.1277184 -4.8667774 0.27639672 0.013075331 241 0.00073265955 -3.8283575 156.20139 102.48432 -2628.1046 -26.284996 -27.333918 1.9660293 -88.284022 154.15878 101.14416 -2593.7376 -25.941274 -26.976479 1.94032 Loop time of 0.218013 on 1 procs for 56 steps with 216 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.2828879123508 -88.2840196468104 -88.284021715775 Force two-norm initial, final = 24.980502 0.21098124 Force max component initial, final = 1.8290852 0.016895531 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 | 0.13049 | 0.13049 | 0.13049 | 0.0 | 59.85 Bond | 0.023426 | 0.023426 | 0.023426 | 0.0 | 10.75 Kspace | 0.062147 | 0.062147 | 0.062147 | 0.0 | 28.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014764 | 0.0014764 | 0.0014764 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004717 | | | 0.22 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98412 ave 98412 max 98412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98412 Ave neighs/atom = 455.61111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 3 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.3770665042913279308 variable xhi_orig string $(xhi) variable xhi_orig string 7.3770665042913279308 variable ylo_orig string $(ylo) variable ylo_orig string -8.518832910374156242 variable yhi_orig string $(yhi) variable yhi_orig string 8.518832910374156242 variable zlo_orig string $(zlo) variable zlo_orig string -5.3416547424663507471 variable zhi_orig string $(zhi) variable zhi_orig string 5.3416547424663507471 variable xy_orig string $(xy) variable xy_orig string 0.0011755741739389665053 variable xz_orig string $(xz) variable xz_orig string 0.00056319394760997716718 variable yz_orig string $(yz) variable yz_orig string -0.00014667081045666123117 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 -7.3401811717698715043 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3401811717698715043 7.3401811717698715043 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3401811717698715043 7.3401811717698715043 y final -8.4762387458222860914 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3401811717698715043 7.3401811717698715043 y final -8.4762387458222860914 8.4762387458222860914 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3401811717698715043 7.3401811717698715043 y final -8.4762387458222860914 8.4762387458222860914 z final -5.3149464687540186603 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3401811717698715043 7.3401811717698715043 y final -8.4762387458222860914 8.4762387458222860914 z final -5.3149464687540186603 5.3149464687540186603 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3401811717698715043 7.3401811717698715043 y final -8.4762387458222860914 8.4762387458222860914 z final -5.3149464687540186603 5.3149464687540186603 xy final 0.0011696963030692717356 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3401811717698715043 7.3401811717698715043 y final -8.4762387458222860914 8.4762387458222860914 z final -5.3149464687540186603 5.3149464687540186603 xy final 0.0011696963030692717356 xz final 0.00056037797787192723635 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3401811717698715043 7.3401811717698715043 y final -8.4762387458222860914 8.4762387458222860914 z final -5.3149464687540186603 5.3149464687540186603 xy final 0.0011696963030692717356 xz final 0.00056037797787192723635 yz final -0.00014593745640437792298 remap Changing box ... triclinic box = (-7.3401812 -8.5188329 -5.3416547) to (7.3401812 8.5188329 5.3416547) with tilt (0.0011755742 0.00056319395 -0.00014667081) triclinic box = (-7.3401812 -8.4762387 -5.3416547) to (7.3401812 8.4762387 5.3416547) with tilt (0.0011755742 0.00056319395 -0.00014667081) triclinic box = (-7.3401812 -8.4762387 -5.3149465) to (7.3401812 8.4762387 5.3149465) with tilt (0.0011755742 0.00056319395 -0.00014667081) triclinic box = (-7.3401812 -8.4762387 -5.3149465) to (7.3401812 8.4762387 5.3149465) with tilt (0.0011696963 0.00056319395 -0.00014667081) triclinic box = (-7.3401812 -8.4762387 -5.3149465) to (7.3401812 8.4762387 5.3149465) with tilt (0.0011696963 0.00056037798 -0.00014667081) triclinic box = (-7.3401812 -8.4762387 -5.3149465) to (7.3401812 8.4762387 5.3149465) with tilt (0.0011696963 0.00056037798 -0.00014593746) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189693 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00021994285 estimated relative force accuracy = 6.6235137e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.09813565 -3.8275022 17044.952 16991.507 14437.138 -26.215791 -27.055291 1.8849921 -88.264299 16822.059 16769.314 14248.348 -25.872974 -26.701496 1.8603425 Loop time of 1.072e-06 on 1 procs for 0 steps with 216 atoms 279.9% 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 | | 1.072e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102468 ave 102468 max 102468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102468 Ave neighs/atom = 474.38889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15946.573675245670529 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 -7.3420254383959440148 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3420254383959440148 7.3420254383959440148 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3420254383959440148 7.3420254383959440148 y final -8.4783684540498782667 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3420254383959440148 7.3420254383959440148 y final -8.4783684540498782667 8.4783684540498782667 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3420254383959440148 7.3420254383959440148 y final -8.4783684540498782667 8.4783684540498782667 z final -5.3162818824396351758 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3420254383959440148 7.3420254383959440148 y final -8.4783684540498782667 8.4783684540498782667 z final -5.3162818824396351758 5.3162818824396351758 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3420254383959440148 7.3420254383959440148 y final -8.4783684540498782667 8.4783684540498782667 z final -5.3162818824396351758 5.3162818824396351758 xy final 0.0011699901966127563332 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3420254383959440148 7.3420254383959440148 y final -8.4783684540498782667 8.4783684540498782667 z final -5.3162818824396351758 5.3162818824396351758 xy final 0.0011699901966127563332 xz final 0.00056051877635882973831 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3420254383959440148 7.3420254383959440148 y final -8.4783684540498782667 8.4783684540498782667 z final -5.3162818824396351758 5.3162818824396351758 xy final 0.0011699901966127563332 xz final 0.00056051877635882973831 yz final -0.00014597412410699209381 remap Changing box ... triclinic box = (-7.3420254 -8.4762387 -5.3149465) to (7.3420254 8.4762387 5.3149465) with tilt (0.0011696963 0.00056037798 -0.00014593746) triclinic box = (-7.3420254 -8.4783685 -5.3149465) to (7.3420254 8.4783685 5.3149465) with tilt (0.0011696963 0.00056037798 -0.00014593746) triclinic box = (-7.3420254 -8.4783685 -5.3162819) to (7.3420254 8.4783685 5.3162819) with tilt (0.0011696963 0.00056037798 -0.00014593746) triclinic box = (-7.3420254 -8.4783685 -5.3162819) to (7.3420254 8.4783685 5.3162819) with tilt (0.0011699902 0.00056037798 -0.00014593746) triclinic box = (-7.3420254 -8.4783685 -5.3162819) to (7.3420254 8.4783685 5.3162819) with tilt (0.0011699902 0.00056051878 -0.00014593746) triclinic box = (-7.3420254 -8.4783685 -5.3162819) to (7.3420254 8.4783685 5.3162819) with tilt (0.0011699902 0.00056051878 -0.00014597412) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188443 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022009384 estimated relative force accuracy = 6.6280605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.093243312 -3.8275934 16191.902 16138.403 13575.268 -26.239547 -27.063379 1.8861094 -88.2664 15980.165 15927.365 13397.748 -25.896419 -26.709478 1.8614453 Loop time of 1.072e-06 on 1 procs for 0 steps with 216 atoms 186.6% 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 | | 1.072e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102384 ave 102384 max 102384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102384 Ave neighs/atom = 474 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15101.759091030911804 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 -7.3438697050220174134 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3438697050220174134 7.3438697050220174134 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3438697050220174134 7.3438697050220174134 y final -8.4804981622774722183 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3438697050220174134 7.3438697050220174134 y final -8.4804981622774722183 8.4804981622774722183 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3438697050220174134 7.3438697050220174134 y final -8.4804981622774722183 8.4804981622774722183 z final -5.3176172961252525795 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3438697050220174134 7.3438697050220174134 y final -8.4804981622774722183 8.4804981622774722183 z final -5.3176172961252525795 5.3176172961252525795 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3438697050220174134 7.3438697050220174134 y final -8.4804981622774722183 8.4804981622774722183 z final -5.3176172961252525795 5.3176172961252525795 xy final 0.0011702840901562411476 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3438697050220174134 7.3438697050220174134 y final -8.4804981622774722183 8.4804981622774722183 z final -5.3176172961252525795 5.3176172961252525795 xy final 0.0011702840901562411476 xz final 0.0005606595748457323487 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3438697050220174134 7.3438697050220174134 y final -8.4804981622774722183 8.4804981622774722183 z final -5.3176172961252525795 5.3176172961252525795 xy final 0.0011702840901562411476 xz final 0.0005606595748457323487 yz final -0.00014601079180960626464 remap Changing box ... triclinic box = (-7.3438697 -8.4783685 -5.3162819) to (7.3438697 8.4783685 5.3162819) with tilt (0.0011699902 0.00056051878 -0.00014597412) triclinic box = (-7.3438697 -8.4804982 -5.3162819) to (7.3438697 8.4804982 5.3162819) with tilt (0.0011699902 0.00056051878 -0.00014597412) triclinic box = (-7.3438697 -8.4804982 -5.3176173) to (7.3438697 8.4804982 5.3176173) with tilt (0.0011699902 0.00056051878 -0.00014597412) triclinic box = (-7.3438697 -8.4804982 -5.3176173) to (7.3438697 8.4804982 5.3176173) with tilt (0.0011702841 0.00056051878 -0.00014597412) triclinic box = (-7.3438697 -8.4804982 -5.3176173) to (7.3438697 8.4804982 5.3176173) with tilt (0.0011702841 0.00056065957 -0.00014597412) triclinic box = (-7.3438697 -8.4804982 -5.3176173) to (7.3438697 8.4804982 5.3176173) with tilt (0.0011702841 0.00056065957 -0.00014601079) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187194 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022024491 estimated relative force accuracy = 6.63261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.08835102 -3.8276792 15339.744 15286.291 12714.252 -26.209439 -27.08753 1.8954256 -88.26838 15139.15 15086.396 12547.991 -25.866706 -26.733314 1.8706396 Loop time of 9.51e-07 on 1 procs for 0 steps with 216 atoms 315.5% 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 | | 9.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14257.845690354115504 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 -7.3457139716480899239 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3457139716480899239 7.3457139716480899239 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3457139716480899239 7.3457139716480899239 y final -8.4826278705050661699 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3457139716480899239 7.3457139716480899239 y final -8.4826278705050661699 8.4826278705050661699 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3457139716480899239 7.3457139716480899239 y final -8.4826278705050661699 8.4826278705050661699 z final -5.318952709810869095 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3457139716480899239 7.3457139716480899239 y final -8.4826278705050661699 8.4826278705050661699 z final -5.318952709810869095 5.318952709810869095 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3457139716480899239 7.3457139716480899239 y final -8.4826278705050661699 8.4826278705050661699 z final -5.318952709810869095 5.318952709810869095 xy final 0.0011705779836997259619 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3457139716480899239 7.3457139716480899239 y final -8.4826278705050661699 8.4826278705050661699 z final -5.318952709810869095 5.318952709810869095 xy final 0.0011705779836997259619 xz final 0.00056080037333263474224 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3457139716480899239 7.3457139716480899239 y final -8.4826278705050661699 8.4826278705050661699 z final -5.318952709810869095 5.318952709810869095 xy final 0.0011705779836997259619 xz final 0.00056080037333263474224 yz final -0.00014604745951222043547 remap Changing box ... triclinic box = (-7.345714 -8.4804982 -5.3176173) to (7.345714 8.4804982 5.3176173) with tilt (0.0011702841 0.00056065957 -0.00014601079) triclinic box = (-7.345714 -8.4826279 -5.3176173) to (7.345714 8.4826279 5.3176173) with tilt (0.0011702841 0.00056065957 -0.00014601079) triclinic box = (-7.345714 -8.4826279 -5.3189527) to (7.345714 8.4826279 5.3189527) with tilt (0.0011702841 0.00056065957 -0.00014601079) triclinic box = (-7.345714 -8.4826279 -5.3189527) to (7.345714 8.4826279 5.3189527) with tilt (0.001170578 0.00056065957 -0.00014601079) triclinic box = (-7.345714 -8.4826279 -5.3189527) to (7.345714 8.4826279 5.3189527) with tilt (0.001170578 0.00056080037 -0.00014601079) triclinic box = (-7.345714 -8.4826279 -5.3189527) to (7.345714 8.4826279 5.3189527) with tilt (0.001170578 0.00056080037 -0.00014604746) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185945 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022039607 estimated relative force accuracy = 6.6371621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.083456516 -3.8277535 14490.774 14437.289 11855.498 -26.226477 -27.104121 1.9011622 -88.270093 14301.282 14248.496 11700.466 -25.88352 -26.749688 1.8763012 Loop time of 9.32e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13416.748238586898879 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 -7.3475582382741624343 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3475582382741624343 7.3475582382741624343 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3475582382741624343 7.3475582382741624343 y final -8.4847575787326601215 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3475582382741624343 7.3475582382741624343 y final -8.4847575787326601215 8.4847575787326601215 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3475582382741624343 7.3475582382741624343 y final -8.4847575787326601215 8.4847575787326601215 z final -5.3202881234964856105 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3475582382741624343 7.3475582382741624343 y final -8.4847575787326601215 8.4847575787326601215 z final -5.3202881234964856105 5.3202881234964856105 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3475582382741624343 7.3475582382741624343 y final -8.4847575787326601215 8.4847575787326601215 z final -5.3202881234964856105 5.3202881234964856105 xy final 0.0011708718772432105595 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3475582382741624343 7.3475582382741624343 y final -8.4847575787326601215 8.4847575787326601215 z final -5.3202881234964856105 5.3202881234964856105 xy final 0.0011708718772432105595 xz final 0.0005609411718195372442 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3475582382741624343 7.3475582382741624343 y final -8.4847575787326601215 8.4847575787326601215 z final -5.3202881234964856105 5.3202881234964856105 xy final 0.0011708718772432105595 xz final 0.0005609411718195372442 yz final -0.0001460841272148345792 remap Changing box ... triclinic box = (-7.3475582 -8.4826279 -5.3189527) to (7.3475582 8.4826279 5.3189527) with tilt (0.001170578 0.00056080037 -0.00014604746) triclinic box = (-7.3475582 -8.4847576 -5.3189527) to (7.3475582 8.4847576 5.3189527) with tilt (0.001170578 0.00056080037 -0.00014604746) triclinic box = (-7.3475582 -8.4847576 -5.3202881) to (7.3475582 8.4847576 5.3202881) with tilt (0.001170578 0.00056080037 -0.00014604746) triclinic box = (-7.3475582 -8.4847576 -5.3202881) to (7.3475582 8.4847576 5.3202881) with tilt (0.0011708719 0.00056080037 -0.00014604746) triclinic box = (-7.3475582 -8.4847576 -5.3202881) to (7.3475582 8.4847576 5.3202881) with tilt (0.0011708719 0.00056094117 -0.00014604746) triclinic box = (-7.3475582 -8.4847576 -5.3202881) to (7.3475582 8.4847576 5.3202881) with tilt (0.0011708719 0.00056094117 -0.00014608413) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184696 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022054731 estimated relative force accuracy = 6.6417168e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.078561467 -3.8278245 13640.612 13587.084 11000.896 -26.244089 -27.106496 1.8990215 -88.27173 13462.238 13409.41 10857.041 -25.900902 -26.752031 1.8741885 Loop time of 1.092e-06 on 1 procs for 0 steps with 216 atoms 274.7% 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 | | 1.092e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12576.229367778467349 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 -7.3494025049002349448 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3494025049002349448 7.3494025049002349448 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3494025049002349448 7.3494025049002349448 y final -8.4868872869602522968 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3494025049002349448 7.3494025049002349448 y final -8.4868872869602522968 8.4868872869602522968 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3494025049002349448 7.3494025049002349448 y final -8.4868872869602522968 8.4868872869602522968 z final -5.3216235371821021261 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3494025049002349448 7.3494025049002349448 y final -8.4868872869602522968 8.4868872869602522968 z final -5.3216235371821021261 5.3216235371821021261 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3494025049002349448 7.3494025049002349448 y final -8.4868872869602522968 8.4868872869602522968 z final -5.3216235371821021261 5.3216235371821021261 xy final 0.0011711657707866953738 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3494025049002349448 7.3494025049002349448 y final -8.4868872869602522968 8.4868872869602522968 z final -5.3216235371821021261 5.3216235371821021261 xy final 0.0011711657707866953738 xz final 0.00056108197030643974616 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3494025049002349448 7.3494025049002349448 y final -8.4868872869602522968 8.4868872869602522968 z final -5.3216235371821021261 5.3216235371821021261 xy final 0.0011711657707866953738 xz final 0.00056108197030643974616 yz final -0.00014612079491744875003 remap Changing box ... triclinic box = (-7.3494025 -8.4847576 -5.3202881) to (7.3494025 8.4847576 5.3202881) with tilt (0.0011708719 0.00056094117 -0.00014608413) triclinic box = (-7.3494025 -8.4868873 -5.3202881) to (7.3494025 8.4868873 5.3202881) with tilt (0.0011708719 0.00056094117 -0.00014608413) triclinic box = (-7.3494025 -8.4868873 -5.3216235) to (7.3494025 8.4868873 5.3216235) with tilt (0.0011708719 0.00056094117 -0.00014608413) triclinic box = (-7.3494025 -8.4868873 -5.3216235) to (7.3494025 8.4868873 5.3216235) with tilt (0.0011711658 0.00056094117 -0.00014608413) triclinic box = (-7.3494025 -8.4868873 -5.3216235) to (7.3494025 8.4868873 5.3216235) with tilt (0.0011711658 0.00056108197 -0.00014608413) triclinic box = (-7.3494025 -8.4868873 -5.3216235) to (7.3494025 8.4868873 5.3216235) with tilt (0.0011711658 0.00056108197 -0.00014612079) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183448 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022069865 estimated relative force accuracy = 6.6462743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.073668348 -3.8278949 12791.164 12737.662 10142.642 -26.22592 -27.114792 1.900222 -88.273353 12623.897 12571.095 10010.009 -25.882971 -26.760219 1.8753733 Loop time of 1.142e-06 on 1 procs for 0 steps with 216 atoms 262.7% 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 | | 1.142e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11735.000441404943558 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 -7.3512467715263083434 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3512467715263083434 7.3512467715263083434 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3512467715263083434 7.3512467715263083434 y final -8.4890169951878480248 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3512467715263083434 7.3512467715263083434 y final -8.4890169951878480248 8.4890169951878480248 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3512467715263083434 7.3512467715263083434 y final -8.4890169951878480248 8.4890169951878480248 z final -5.3229589508677186416 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3512467715263083434 7.3512467715263083434 y final -8.4890169951878480248 8.4890169951878480248 z final -5.3229589508677186416 5.3229589508677186416 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3512467715263083434 7.3512467715263083434 y final -8.4890169951878480248 8.4890169951878480248 z final -5.3229589508677186416 5.3229589508677186416 xy final 0.0011714596643301801882 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3512467715263083434 7.3512467715263083434 y final -8.4890169951878480248 8.4890169951878480248 z final -5.3229589508677186416 5.3229589508677186416 xy final 0.0011714596643301801882 xz final 0.00056122276879334224813 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3512467715263083434 7.3512467715263083434 y final -8.4890169951878480248 8.4890169951878480248 z final -5.3229589508677186416 5.3229589508677186416 xy final 0.0011714596643301801882 xz final 0.00056122276879334224813 yz final -0.00014615746262006292086 remap Changing box ... triclinic box = (-7.3512468 -8.4868873 -5.3216235) to (7.3512468 8.4868873 5.3216235) with tilt (0.0011711658 0.00056108197 -0.00014612079) triclinic box = (-7.3512468 -8.489017 -5.3216235) to (7.3512468 8.489017 5.3216235) with tilt (0.0011711658 0.00056108197 -0.00014612079) triclinic box = (-7.3512468 -8.489017 -5.322959) to (7.3512468 8.489017 5.322959) with tilt (0.0011711658 0.00056108197 -0.00014612079) triclinic box = (-7.3512468 -8.489017 -5.322959) to (7.3512468 8.489017 5.322959) with tilt (0.0011714597 0.00056108197 -0.00014612079) triclinic box = (-7.3512468 -8.489017 -5.322959) to (7.3512468 8.489017 5.322959) with tilt (0.0011714597 0.00056122277 -0.00014612079) triclinic box = (-7.3512468 -8.489017 -5.322959) to (7.3512468 8.489017 5.322959) with tilt (0.0011714597 0.00056122277 -0.00014615746) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182199 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022085007 estimated relative force accuracy = 6.6508343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.068774535 -3.8279595 11942.898 11889.56 9285.1597 -26.069762 -27.03508 1.8437807 -88.274844 11786.724 11734.083 9163.7402 -25.728855 -26.68155 1.8196701 Loop time of 8.52e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10894.849015031448289 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 -7.3530910381523817421 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3530910381523817421 7.3530910381523817421 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3530910381523817421 7.3530910381523817421 y final -8.4911467034154402 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3530910381523817421 7.3530910381523817421 y final -8.4911467034154402 8.4911467034154402 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3530910381523817421 7.3530910381523817421 y final -8.4911467034154402 8.4911467034154402 z final -5.3242943645533351571 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3530910381523817421 7.3530910381523817421 y final -8.4911467034154402 8.4911467034154402 z final -5.3242943645533351571 5.3242943645533351571 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3530910381523817421 7.3530910381523817421 y final -8.4911467034154402 8.4911467034154402 z final -5.3242943645533351571 5.3242943645533351571 xy final 0.0011717535578736647858 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3530910381523817421 7.3530910381523817421 y final -8.4911467034154402 8.4911467034154402 z final -5.3242943645533351571 5.3242943645533351571 xy final 0.0011717535578736647858 xz final 0.00056136356728024475009 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3530910381523817421 7.3530910381523817421 y final -8.4911467034154402 8.4911467034154402 z final -5.3242943645533351571 5.3242943645533351571 xy final 0.0011717535578736647858 xz final 0.00056136356728024475009 yz final -0.00014619413032267709169 remap Changing box ... triclinic box = (-7.353091 -8.489017 -5.322959) to (7.353091 8.489017 5.322959) with tilt (0.0011714597 0.00056122277 -0.00014615746) triclinic box = (-7.353091 -8.4911467 -5.322959) to (7.353091 8.4911467 5.322959) with tilt (0.0011714597 0.00056122277 -0.00014615746) triclinic box = (-7.353091 -8.4911467 -5.3242944) to (7.353091 8.4911467 5.3242944) with tilt (0.0011714597 0.00056122277 -0.00014615746) triclinic box = (-7.353091 -8.4911467 -5.3242944) to (7.353091 8.4911467 5.3242944) with tilt (0.0011717536 0.00056122277 -0.00014615746) triclinic box = (-7.353091 -8.4911467 -5.3242944) to (7.353091 8.4911467 5.3242944) with tilt (0.0011717536 0.00056136357 -0.00014615746) triclinic box = (-7.353091 -8.4911467 -5.3242944) to (7.353091 8.4911467 5.3242944) with tilt (0.0011717536 0.00056136357 -0.00014619413) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2918095 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022100158 estimated relative force accuracy = 6.6553971e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.063879518 -3.8280209 11095.275 11041.722 8428.4029 -26.243515 -27.154481 1.9155797 -88.27626 10950.185 10897.332 8318.1869 -25.900336 -26.799389 1.8905302 Loop time of 8.32e-07 on 1 procs for 0 steps with 216 atoms 240.4% 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 | | 8.32e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99504 ave 99504 max 99504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99504 Ave neighs/atom = 460.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10055.234900509189174 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 -7.3549353047784542525 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3549353047784542525 7.3549353047784542525 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3549353047784542525 7.3549353047784542525 y final -8.4932764116430341517 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3549353047784542525 7.3549353047784542525 y final -8.4932764116430341517 8.4932764116430341517 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3549353047784542525 7.3549353047784542525 y final -8.4932764116430341517 8.4932764116430341517 z final -5.3256297782389516726 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3549353047784542525 7.3549353047784542525 y final -8.4932764116430341517 8.4932764116430341517 z final -5.3256297782389516726 5.3256297782389516726 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3549353047784542525 7.3549353047784542525 y final -8.4932764116430341517 8.4932764116430341517 z final -5.3256297782389516726 5.3256297782389516726 xy final 0.0011720474514171496001 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3549353047784542525 7.3549353047784542525 y final -8.4932764116430341517 8.4932764116430341517 z final -5.3256297782389516726 5.3256297782389516726 xy final 0.0011720474514171496001 xz final 0.00056150436576714725205 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3549353047784542525 7.3549353047784542525 y final -8.4932764116430341517 8.4932764116430341517 z final -5.3256297782389516726 5.3256297782389516726 xy final 0.0011720474514171496001 xz final 0.00056150436576714725205 yz final -0.00014623079802529123541 remap Changing box ... triclinic box = (-7.3549353 -8.4911467 -5.3242944) to (7.3549353 8.4911467 5.3242944) with tilt (0.0011717536 0.00056136357 -0.00014619413) triclinic box = (-7.3549353 -8.4932764 -5.3242944) to (7.3549353 8.4932764 5.3242944) with tilt (0.0011717536 0.00056136357 -0.00014619413) triclinic box = (-7.3549353 -8.4932764 -5.3256298) to (7.3549353 8.4932764 5.3256298) with tilt (0.0011717536 0.00056136357 -0.00014619413) triclinic box = (-7.3549353 -8.4932764 -5.3256298) to (7.3549353 8.4932764 5.3256298) with tilt (0.0011720475 0.00056136357 -0.00014619413) triclinic box = (-7.3549353 -8.4932764 -5.3256298) to (7.3549353 8.4932764 5.3256298) with tilt (0.0011720475 0.00056150437 -0.00014619413) triclinic box = (-7.3549353 -8.4932764 -5.3256298) to (7.3549353 8.4932764 5.3256298) with tilt (0.0011720475 0.00056150437 -0.0001462308) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179702 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022115318 estimated relative force accuracy = 6.6599625e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.058985853 -3.8280764 10248.468 10194.917 7572.764 -26.237252 -27.153585 1.9089142 -88.277538 10114.451 10061.6 7473.737 -25.894155 -26.798505 1.8839518 Loop time of 8.82e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99420 ave 99420 max 99420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99420 Ave neighs/atom = 460.27778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9216.596177701063425 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 -7.356779571404526763 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.356779571404526763 7.356779571404526763 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.356779571404526763 7.356779571404526763 y final -8.4954061198706263269 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.356779571404526763 7.356779571404526763 y final -8.4954061198706263269 8.4954061198706263269 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.356779571404526763 7.356779571404526763 y final -8.4954061198706263269 8.4954061198706263269 z final -5.3269651919245681881 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.356779571404526763 7.356779571404526763 y final -8.4954061198706263269 8.4954061198706263269 z final -5.3269651919245681881 5.3269651919245681881 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.356779571404526763 7.356779571404526763 y final -8.4954061198706263269 8.4954061198706263269 z final -5.3269651919245681881 5.3269651919245681881 xy final 0.0011723413449606344145 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.356779571404526763 7.356779571404526763 y final -8.4954061198706263269 8.4954061198706263269 z final -5.3269651919245681881 5.3269651919245681881 xy final 0.0011723413449606344145 xz final 0.00056164516425404975401 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.356779571404526763 7.356779571404526763 y final -8.4954061198706263269 8.4954061198706263269 z final -5.3269651919245681881 5.3269651919245681881 xy final 0.0011723413449606344145 xz final 0.00056164516425404975401 yz final -0.00014626746572790540624 remap Changing box ... triclinic box = (-7.3567796 -8.4932764 -5.3256298) to (7.3567796 8.4932764 5.3256298) with tilt (0.0011720475 0.00056150437 -0.0001462308) triclinic box = (-7.3567796 -8.4954061 -5.3256298) to (7.3567796 8.4954061 5.3256298) with tilt (0.0011720475 0.00056150437 -0.0001462308) triclinic box = (-7.3567796 -8.4954061 -5.3269652) to (7.3567796 8.4954061 5.3269652) with tilt (0.0011720475 0.00056150437 -0.0001462308) triclinic box = (-7.3567796 -8.4954061 -5.3269652) to (7.3567796 8.4954061 5.3269652) with tilt (0.0011723413 0.00056150437 -0.0001462308) triclinic box = (-7.3567796 -8.4954061 -5.3269652) to (7.3567796 8.4954061 5.3269652) with tilt (0.0011723413 0.00056164516 -0.0001462308) triclinic box = (-7.3567796 -8.4954061 -5.3269652) to (7.3567796 8.4954061 5.3269652) with tilt (0.0011723413 0.00056164516 -0.00014626747) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178453 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022130487 estimated relative force accuracy = 6.6645305e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.054091517 -3.8281282 9402.4027 9348.8181 6717.8109 -26.256074 -27.185081 1.9214733 -88.278734 9279.45 9226.5661 6629.9639 -25.912731 -26.829589 1.8963467 Loop time of 1.022e-06 on 1 procs for 0 steps with 216 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8378.6600148109937436 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 -7.3586238380306001616 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3586238380306001616 7.3586238380306001616 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3586238380306001616 7.3586238380306001616 y final -8.4975358280982220549 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3586238380306001616 7.3586238380306001616 y final -8.4975358280982220549 8.4975358280982220549 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3586238380306001616 7.3586238380306001616 y final -8.4975358280982220549 8.4975358280982220549 z final -5.3283006056101855918 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3586238380306001616 7.3586238380306001616 y final -8.4975358280982220549 8.4975358280982220549 z final -5.3283006056101855918 5.3283006056101855918 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3586238380306001616 7.3586238380306001616 y final -8.4975358280982220549 8.4975358280982220549 z final -5.3283006056101855918 5.3283006056101855918 xy final 0.0011726352385041192289 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3586238380306001616 7.3586238380306001616 y final -8.4975358280982220549 8.4975358280982220549 z final -5.3283006056101855918 5.3283006056101855918 xy final 0.0011726352385041192289 xz final 0.00056178596274095225598 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3586238380306001616 7.3586238380306001616 y final -8.4975358280982220549 8.4975358280982220549 z final -5.3283006056101855918 5.3283006056101855918 xy final 0.0011726352385041192289 xz final 0.00056178596274095225598 yz final -0.00014630413343051957707 remap Changing box ... triclinic box = (-7.3586238 -8.4954061 -5.3269652) to (7.3586238 8.4954061 5.3269652) with tilt (0.0011723413 0.00056164516 -0.00014626747) triclinic box = (-7.3586238 -8.4975358 -5.3269652) to (7.3586238 8.4975358 5.3269652) with tilt (0.0011723413 0.00056164516 -0.00014626747) triclinic box = (-7.3586238 -8.4975358 -5.3283006) to (7.3586238 8.4975358 5.3283006) with tilt (0.0011723413 0.00056164516 -0.00014626747) triclinic box = (-7.3586238 -8.4975358 -5.3283006) to (7.3586238 8.4975358 5.3283006) with tilt (0.0011726352 0.00056164516 -0.00014626747) triclinic box = (-7.3586238 -8.4975358 -5.3283006) to (7.3586238 8.4975358 5.3283006) with tilt (0.0011726352 0.00056178596 -0.00014626747) triclinic box = (-7.3586238 -8.4975358 -5.3283006) to (7.3586238 8.4975358 5.3283006) with tilt (0.0011726352 0.00056178596 -0.00014630413) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29177205 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022145665 estimated relative force accuracy = 6.6691012e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.049197831 -3.8281736 8557.4687 8504.0834 5863.7983 -26.083361 -27.12403 1.8826073 -88.279781 8445.5649 8392.8778 5787.119 -25.742275 -26.769336 1.857989 Loop time of 8.82e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99072 ave 99072 max 99072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99072 Ave neighs/atom = 458.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7541.8539117118762078 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 -7.3604681046566726721 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3604681046566726721 7.3604681046566726721 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3604681046566726721 7.3604681046566726721 y final -8.4996655363258142302 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3604681046566726721 7.3604681046566726721 y final -8.4996655363258142302 8.4996655363258142302 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3604681046566726721 7.3604681046566726721 y final -8.4996655363258142302 8.4996655363258142302 z final -5.3296360192958012192 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3604681046566726721 7.3604681046566726721 y final -8.4996655363258142302 8.4996655363258142302 z final -5.3296360192958012192 5.3296360192958012192 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3604681046566726721 7.3604681046566726721 y final -8.4996655363258142302 8.4996655363258142302 z final -5.3296360192958012192 5.3296360192958012192 xy final 0.0011729291320476038264 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3604681046566726721 7.3604681046566726721 y final -8.4996655363258142302 8.4996655363258142302 z final -5.3296360192958012192 5.3296360192958012192 xy final 0.0011729291320476038264 xz final 0.00056192676122785475794 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3604681046566726721 7.3604681046566726721 y final -8.4996655363258142302 8.4996655363258142302 z final -5.3296360192958012192 5.3296360192958012192 xy final 0.0011729291320476038264 xz final 0.00056192676122785475794 yz final -0.0001463408011331337479 remap Changing box ... triclinic box = (-7.3604681 -8.4975358 -5.3283006) to (7.3604681 8.4975358 5.3283006) with tilt (0.0011726352 0.00056178596 -0.00014630413) triclinic box = (-7.3604681 -8.4996655 -5.3283006) to (7.3604681 8.4996655 5.3283006) with tilt (0.0011726352 0.00056178596 -0.00014630413) triclinic box = (-7.3604681 -8.4996655 -5.329636) to (7.3604681 8.4996655 5.329636) with tilt (0.0011726352 0.00056178596 -0.00014630413) triclinic box = (-7.3604681 -8.4996655 -5.329636) to (7.3604681 8.4996655 5.329636) with tilt (0.0011729291 0.00056178596 -0.00014630413) triclinic box = (-7.3604681 -8.4996655 -5.329636) to (7.3604681 8.4996655 5.329636) with tilt (0.0011729291 0.00056192676 -0.00014630413) triclinic box = (-7.3604681 -8.4996655 -5.329636) to (7.3604681 8.4996655 5.329636) with tilt (0.0011729291 0.00056192676 -0.0001463408) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175957 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022160851 estimated relative force accuracy = 6.6736746e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.044304118 -3.8282146 7713.4401 7659.8348 5010.5296 -26.262665 -27.20175 1.9273805 -88.280727 7612.5735 7559.6692 4945.0082 -25.919235 -26.84604 1.9021767 Loop time of 9.32e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98820 ave 98820 max 98820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98820 Ave neighs/atom = 457.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6705.7503119330704067 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 -7.3623123712827451826 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3623123712827451826 7.3623123712827451826 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3623123712827451826 7.3623123712827451826 y final -8.5017952445534081818 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3623123712827451826 7.3623123712827451826 y final -8.5017952445534081818 8.5017952445534081818 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3623123712827451826 7.3623123712827451826 y final -8.5017952445534081818 8.5017952445534081818 z final -5.3309714329814177347 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3623123712827451826 7.3623123712827451826 y final -8.5017952445534081818 8.5017952445534081818 z final -5.3309714329814177347 5.3309714329814177347 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3623123712827451826 7.3623123712827451826 y final -8.5017952445534081818 8.5017952445534081818 z final -5.3309714329814177347 5.3309714329814177347 xy final 0.0011732230255910886408 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3623123712827451826 7.3623123712827451826 y final -8.5017952445534081818 8.5017952445534081818 z final -5.3309714329814177347 5.3309714329814177347 xy final 0.0011732230255910886408 xz final 0.0005620675597147572599 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3623123712827451826 7.3623123712827451826 y final -8.5017952445534081818 8.5017952445534081818 z final -5.3309714329814177347 5.3309714329814177347 xy final 0.0011732230255910886408 xz final 0.0005620675597147572599 yz final -0.00014637746883574791873 remap Changing box ... triclinic box = (-7.3623124 -8.4996655 -5.329636) to (7.3623124 8.4996655 5.329636) with tilt (0.0011729291 0.00056192676 -0.0001463408) triclinic box = (-7.3623124 -8.5017952 -5.329636) to (7.3623124 8.5017952 5.329636) with tilt (0.0011729291 0.00056192676 -0.0001463408) triclinic box = (-7.3623124 -8.5017952 -5.3309714) to (7.3623124 8.5017952 5.3309714) with tilt (0.0011729291 0.00056192676 -0.0001463408) triclinic box = (-7.3623124 -8.5017952 -5.3309714) to (7.3623124 8.5017952 5.3309714) with tilt (0.001173223 0.00056192676 -0.0001463408) triclinic box = (-7.3623124 -8.5017952 -5.3309714) to (7.3623124 8.5017952 5.3309714) with tilt (0.001173223 0.00056206756 -0.0001463408) triclinic box = (-7.3623124 -8.5017952 -5.3309714) to (7.3623124 8.5017952 5.3309714) with tilt (0.001173223 0.00056206756 -0.00014637747) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174709 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022176047 estimated relative force accuracy = 6.6782506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.039409488 -3.8282515 6869.9116 6816.2899 4158.3812 -26.262686 -27.211739 1.9286488 -88.281577 6780.0756 6727.1551 4104.0032 -25.919256 -26.855898 1.9034283 Loop time of 9.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 457.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5870.4113040234924483 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 -7.364156637908817693 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.364156637908817693 7.364156637908817693 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.364156637908817693 7.364156637908817693 y final -8.503924952781000357 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.364156637908817693 7.364156637908817693 y final -8.503924952781000357 8.503924952781000357 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.364156637908817693 7.364156637908817693 y final -8.503924952781000357 8.503924952781000357 z final -5.3323068466670342502 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.364156637908817693 7.364156637908817693 y final -8.503924952781000357 8.503924952781000357 z final -5.3323068466670342502 5.3323068466670342502 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.364156637908817693 7.364156637908817693 y final -8.503924952781000357 8.503924952781000357 z final -5.3323068466670342502 5.3323068466670342502 xy final 0.0011735169191345732383 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.364156637908817693 7.364156637908817693 y final -8.503924952781000357 8.503924952781000357 z final -5.3323068466670342502 5.3323068466670342502 xy final 0.0011735169191345732383 xz final 0.00056220835820165965344 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.364156637908817693 7.364156637908817693 y final -8.503924952781000357 8.503924952781000357 z final -5.3323068466670342502 5.3323068466670342502 xy final 0.0011735169191345732383 xz final 0.00056220835820165965344 yz final -0.00014641413653836206246 remap Changing box ... triclinic box = (-7.3641566 -8.5017952 -5.3309714) to (7.3641566 8.5017952 5.3309714) with tilt (0.001173223 0.00056206756 -0.00014637747) triclinic box = (-7.3641566 -8.503925 -5.3309714) to (7.3641566 8.503925 5.3309714) with tilt (0.001173223 0.00056206756 -0.00014637747) triclinic box = (-7.3641566 -8.503925 -5.3323068) to (7.3641566 8.503925 5.3323068) with tilt (0.001173223 0.00056206756 -0.00014637747) triclinic box = (-7.3641566 -8.503925 -5.3323068) to (7.3641566 8.503925 5.3323068) with tilt (0.0011735169 0.00056206756 -0.00014637747) triclinic box = (-7.3641566 -8.503925 -5.3323068) to (7.3641566 8.503925 5.3323068) with tilt (0.0011735169 0.00056220836 -0.00014637747) triclinic box = (-7.3641566 -8.503925 -5.3323068) to (7.3641566 8.503925 5.3323068) with tilt (0.0011735169 0.00056220836 -0.00014641414) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173461 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022191251 estimated relative force accuracy = 6.6828292e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.034514899 -3.828281 6027.8413 5974.2184 3307.1588 -26.258903 -27.236648 1.9361155 -88.282258 5949.0168 5896.0951 3263.9119 -25.915522 -26.880481 1.9107974 Loop time of 9.41e-07 on 1 procs for 0 steps with 216 atoms 212.5% 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 | | 9.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5036.3412871534083024 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 -7.3660009045348910917 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3660009045348910917 7.3660009045348910917 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3660009045348910917 7.3660009045348910917 y final -8.506054661008596085 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3660009045348910917 7.3660009045348910917 y final -8.506054661008596085 8.506054661008596085 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3660009045348910917 7.3660009045348910917 y final -8.506054661008596085 8.506054661008596085 z final -5.3336422603526516539 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3660009045348910917 7.3660009045348910917 y final -8.506054661008596085 8.506054661008596085 z final -5.3336422603526516539 5.3336422603526516539 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3660009045348910917 7.3660009045348910917 y final -8.506054661008596085 8.506054661008596085 z final -5.3336422603526516539 5.3336422603526516539 xy final 0.0011738108126780580527 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3660009045348910917 7.3660009045348910917 y final -8.506054661008596085 8.506054661008596085 z final -5.3336422603526516539 5.3336422603526516539 xy final 0.0011738108126780580527 xz final 0.00056234915668856226383 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3660009045348910917 7.3660009045348910917 y final -8.506054661008596085 8.506054661008596085 z final -5.3336422603526516539 5.3336422603526516539 xy final 0.0011738108126780580527 xz final 0.00056234915668856226383 yz final -0.0001464508042409762604 remap Changing box ... triclinic box = (-7.3660009 -8.503925 -5.3323068) to (7.3660009 8.503925 5.3323068) with tilt (0.0011735169 0.00056220836 -0.00014641414) triclinic box = (-7.3660009 -8.5060547 -5.3323068) to (7.3660009 8.5060547 5.3323068) with tilt (0.0011735169 0.00056220836 -0.00014641414) triclinic box = (-7.3660009 -8.5060547 -5.3336423) to (7.3660009 8.5060547 5.3336423) with tilt (0.0011735169 0.00056220836 -0.00014641414) triclinic box = (-7.3660009 -8.5060547 -5.3336423) to (7.3660009 8.5060547 5.3336423) with tilt (0.0011738108 0.00056220836 -0.00014641414) triclinic box = (-7.3660009 -8.5060547 -5.3336423) to (7.3660009 8.5060547 5.3336423) with tilt (0.0011738108 0.00056234916 -0.00014641414) triclinic box = (-7.3660009 -8.5060547 -5.3336423) to (7.3660009 8.5060547 5.3336423) with tilt (0.0011738108 0.00056234916 -0.0001464508) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29172213 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022206464 estimated relative force accuracy = 6.6874106e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.029618982 -3.8282972 5189.1982 5135.5368 2457.0083 -26.277908 -27.256145 1.9472156 -88.282632 5121.3404 5068.3808 2424.8787 -25.934279 -26.899724 1.9217523 Loop time of 1.132e-06 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98508 ave 98508 max 98508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98508 Ave neighs/atom = 456.05556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4204.8666327833752803 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 -7.3678451711609636021 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3678451711609636021 7.3678451711609636021 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3678451711609636021 7.3678451711609636021 y final -8.5081843692361882603 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3678451711609636021 7.3678451711609636021 y final -8.5081843692361882603 8.5081843692361882603 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3678451711609636021 7.3678451711609636021 y final -8.5081843692361882603 8.5081843692361882603 z final -5.3349776740382681695 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3678451711609636021 7.3678451711609636021 y final -8.5081843692361882603 8.5081843692361882603 z final -5.3349776740382681695 5.3349776740382681695 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3678451711609636021 7.3678451711609636021 y final -8.5081843692361882603 8.5081843692361882603 z final -5.3349776740382681695 5.3349776740382681695 xy final 0.0011741047062215428671 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3678451711609636021 7.3678451711609636021 y final -8.5081843692361882603 8.5081843692361882603 z final -5.3349776740382681695 5.3349776740382681695 xy final 0.0011741047062215428671 xz final 0.00056248995517546465737 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3678451711609636021 7.3678451711609636021 y final -8.5081843692361882603 8.5081843692361882603 z final -5.3349776740382681695 5.3349776740382681695 xy final 0.0011741047062215428671 xz final 0.00056248995517546465737 yz final -0.00014648747194359040412 remap Changing box ... triclinic box = (-7.3678452 -8.5060547 -5.3336423) to (7.3678452 8.5060547 5.3336423) with tilt (0.0011738108 0.00056234916 -0.0001464508) triclinic box = (-7.3678452 -8.5081844 -5.3336423) to (7.3678452 8.5081844 5.3336423) with tilt (0.0011738108 0.00056234916 -0.0001464508) triclinic box = (-7.3678452 -8.5081844 -5.3349777) to (7.3678452 8.5081844 5.3349777) with tilt (0.0011738108 0.00056234916 -0.0001464508) triclinic box = (-7.3678452 -8.5081844 -5.3349777) to (7.3678452 8.5081844 5.3349777) with tilt (0.0011741047 0.00056234916 -0.0001464508) triclinic box = (-7.3678452 -8.5081844 -5.3349777) to (7.3678452 8.5081844 5.3349777) with tilt (0.0011741047 0.00056248996 -0.0001464508) triclinic box = (-7.3678452 -8.5081844 -5.3349777) to (7.3678452 8.5081844 5.3349777) with tilt (0.0011741047 0.00056248996 -0.00014648747) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170965 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022221685 estimated relative force accuracy = 6.6919945e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.024722995 -3.8283189 4348.2556 4294.6184 1607.5048 -26.260297 -27.249122 1.9374139 -88.283132 4291.3947 4238.4588 1586.4839 -25.916899 -26.892792 1.9120789 Loop time of 9.52e-07 on 1 procs for 0 steps with 216 atoms 420.2% 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 | | 9.52e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3372.1124571116065454 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 -7.3696894377870370008 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3696894377870370008 7.3696894377870370008 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3696894377870370008 7.3696894377870370008 y final -8.5103140774637822119 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3696894377870370008 7.3696894377870370008 y final -8.5103140774637822119 8.5103140774637822119 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3696894377870370008 7.3696894377870370008 y final -8.5103140774637822119 8.5103140774637822119 z final -5.336313087723884685 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3696894377870370008 7.3696894377870370008 y final -8.5103140774637822119 8.5103140774637822119 z final -5.336313087723884685 5.336313087723884685 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3696894377870370008 7.3696894377870370008 y final -8.5103140774637822119 8.5103140774637822119 z final -5.336313087723884685 5.336313087723884685 xy final 0.0011743985997650274646 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3696894377870370008 7.3696894377870370008 y final -8.5103140774637822119 8.5103140774637822119 z final -5.336313087723884685 5.336313087723884685 xy final 0.0011743985997650274646 xz final 0.00056263075366236715933 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3696894377870370008 7.3696894377870370008 y final -8.5103140774637822119 8.5103140774637822119 z final -5.336313087723884685 5.336313087723884685 xy final 0.0011743985997650274646 xz final 0.00056263075366236715933 yz final -0.00014652413964620457495 remap Changing box ... triclinic box = (-7.3696894 -8.5081844 -5.3349777) to (7.3696894 8.5081844 5.3349777) with tilt (0.0011741047 0.00056248996 -0.00014648747) triclinic box = (-7.3696894 -8.5103141 -5.3349777) to (7.3696894 8.5103141 5.3349777) with tilt (0.0011741047 0.00056248996 -0.00014648747) triclinic box = (-7.3696894 -8.5103141 -5.3363131) to (7.3696894 8.5103141 5.3363131) with tilt (0.0011741047 0.00056248996 -0.00014648747) triclinic box = (-7.3696894 -8.5103141 -5.3363131) to (7.3696894 8.5103141 5.3363131) with tilt (0.0011743986 0.00056248996 -0.00014648747) triclinic box = (-7.3696894 -8.5103141 -5.3363131) to (7.3696894 8.5103141 5.3363131) with tilt (0.0011743986 0.00056263075 -0.00014648747) triclinic box = (-7.3696894 -8.5103141 -5.3363131) to (7.3696894 8.5103141 5.3363131) with tilt (0.0011743986 0.00056263075 -0.00014652414) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169717 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022236916 estimated relative force accuracy = 6.6965812e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.019826863 -3.8283357 3508.2651 3454.5882 758.67322 -26.279198 -27.276193 1.9455954 -88.283519 3462.3885 3409.4134 748.75225 -25.935552 -26.919509 1.9201533 Loop time of 9.42e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2540.184711454432545 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 -7.3715337044131095112 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3715337044131095112 7.3715337044131095112 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3715337044131095112 7.3715337044131095112 y final -8.5124437856913761635 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3715337044131095112 7.3715337044131095112 y final -8.5124437856913761635 8.5124437856913761635 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3715337044131095112 7.3715337044131095112 y final -8.5124437856913761635 8.5124437856913761635 z final -5.3376485014095012005 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3715337044131095112 7.3715337044131095112 y final -8.5124437856913761635 8.5124437856913761635 z final -5.3376485014095012005 5.3376485014095012005 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3715337044131095112 7.3715337044131095112 y final -8.5124437856913761635 8.5124437856913761635 z final -5.3376485014095012005 5.3376485014095012005 xy final 0.001174692493308512279 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3715337044131095112 7.3715337044131095112 y final -8.5124437856913761635 8.5124437856913761635 z final -5.3376485014095012005 5.3376485014095012005 xy final 0.001174692493308512279 xz final 0.00056277155214926966129 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3715337044131095112 7.3715337044131095112 y final -8.5124437856913761635 8.5124437856913761635 z final -5.3376485014095012005 5.3376485014095012005 xy final 0.001174692493308512279 xz final 0.00056277155214926966129 yz final -0.00014656080734881871868 remap Changing box ... triclinic box = (-7.3715337 -8.5103141 -5.3363131) to (7.3715337 8.5103141 5.3363131) with tilt (0.0011743986 0.00056263075 -0.00014652414) triclinic box = (-7.3715337 -8.5124438 -5.3363131) to (7.3715337 8.5124438 5.3363131) with tilt (0.0011743986 0.00056263075 -0.00014652414) triclinic box = (-7.3715337 -8.5124438 -5.3376485) to (7.3715337 8.5124438 5.3376485) with tilt (0.0011743986 0.00056263075 -0.00014652414) triclinic box = (-7.3715337 -8.5124438 -5.3376485) to (7.3715337 8.5124438 5.3376485) with tilt (0.0011746925 0.00056263075 -0.00014652414) triclinic box = (-7.3715337 -8.5124438 -5.3376485) to (7.3715337 8.5124438 5.3376485) with tilt (0.0011746925 0.00056277155 -0.00014652414) triclinic box = (-7.3715337 -8.5124438 -5.3376485) to (7.3715337 8.5124438 5.3376485) with tilt (0.0011746925 0.00056277155 -0.00014656081) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29168469 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022252155 estimated relative force accuracy = 6.7011705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.014929915 -3.8283496 2668.8591 2615.1543 -89.440174 -26.2937 -27.294172 1.9551166 -88.283839 2633.9591 2580.9567 -88.270588 -25.949865 -26.937253 1.92955 Loop time of 8.92e-07 on 1 procs for 0 steps with 216 atoms 336.3% 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 | | 8.92e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1708.8817352361409121 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 -7.3733779710391829099 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3733779710391829099 7.3733779710391829099 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3733779710391829099 7.3733779710391829099 y final -8.5145734939189701151 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3733779710391829099 7.3733779710391829099 y final -8.5145734939189701151 8.5145734939189701151 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3733779710391829099 7.3733779710391829099 y final -8.5145734939189701151 8.5145734939189701151 z final -5.338983915095117716 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3733779710391829099 7.3733779710391829099 y final -8.5145734939189701151 8.5145734939189701151 z final -5.338983915095117716 5.338983915095117716 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3733779710391829099 7.3733779710391829099 y final -8.5145734939189701151 8.5145734939189701151 z final -5.338983915095117716 5.338983915095117716 xy final 0.0011749863868519970934 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3733779710391829099 7.3733779710391829099 y final -8.5145734939189701151 8.5145734939189701151 z final -5.338983915095117716 5.338983915095117716 xy final 0.0011749863868519970934 xz final 0.00056291235063617216326 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3733779710391829099 7.3733779710391829099 y final -8.5145734939189701151 8.5145734939189701151 z final -5.338983915095117716 5.338983915095117716 xy final 0.0011749863868519970934 xz final 0.00056291235063617216326 yz final -0.00014659747505143291661 remap Changing box ... triclinic box = (-7.373378 -8.5124438 -5.3376485) to (7.373378 8.5124438 5.3376485) with tilt (0.0011746925 0.00056277155 -0.00014656081) triclinic box = (-7.373378 -8.5145735 -5.3376485) to (7.373378 8.5145735 5.3376485) with tilt (0.0011746925 0.00056277155 -0.00014656081) triclinic box = (-7.373378 -8.5145735 -5.3389839) to (7.373378 8.5145735 5.3389839) with tilt (0.0011746925 0.00056277155 -0.00014656081) triclinic box = (-7.373378 -8.5145735 -5.3389839) to (7.373378 8.5145735 5.3389839) with tilt (0.0011749864 0.00056277155 -0.00014656081) triclinic box = (-7.373378 -8.5145735 -5.3389839) to (7.373378 8.5145735 5.3389839) with tilt (0.0011749864 0.00056291235 -0.00014656081) triclinic box = (-7.373378 -8.5145735 -5.3389839) to (7.373378 8.5145735 5.3389839) with tilt (0.0011749864 0.00056291235 -0.00014659748) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29167222 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022267403 estimated relative force accuracy = 6.7057624e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.010032965 -3.8283563 1830.5144 1776.8281 -936.44018 -26.274318 -27.294393 1.9521076 -88.283994 1806.5773 1753.593 -924.1946 -25.930736 -26.937472 1.9265804 Loop time of 1.192e-06 on 1 procs for 0 steps with 216 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 878.65856728981816559 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 -7.3752222376652554203 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3752222376652554203 7.3752222376652554203 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3752222376652554203 7.3752222376652554203 y final -8.5167032021465622904 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3752222376652554203 7.3752222376652554203 y final -8.5167032021465622904 8.5167032021465622904 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3752222376652554203 7.3752222376652554203 y final -8.5167032021465622904 8.5167032021465622904 z final -5.3403193287807342315 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3752222376652554203 7.3752222376652554203 y final -8.5167032021465622904 8.5167032021465622904 z final -5.3403193287807342315 5.3403193287807342315 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3752222376652554203 7.3752222376652554203 y final -8.5167032021465622904 8.5167032021465622904 z final -5.3403193287807342315 5.3403193287807342315 xy final 0.0011752802803954816909 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3752222376652554203 7.3752222376652554203 y final -8.5167032021465622904 8.5167032021465622904 z final -5.3403193287807342315 5.3403193287807342315 xy final 0.0011752802803954816909 xz final 0.00056305314912307466522 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3752222376652554203 7.3752222376652554203 y final -8.5167032021465622904 8.5167032021465622904 z final -5.3403193287807342315 5.3403193287807342315 xy final 0.0011752802803954816909 xz final 0.00056305314912307466522 yz final -0.00014663414275404706034 remap Changing box ... triclinic box = (-7.3752222 -8.5145735 -5.3389839) to (7.3752222 8.5145735 5.3389839) with tilt (0.0011749864 0.00056291235 -0.00014659748) triclinic box = (-7.3752222 -8.5167032 -5.3389839) to (7.3752222 8.5167032 5.3389839) with tilt (0.0011749864 0.00056291235 -0.00014659748) triclinic box = (-7.3752222 -8.5167032 -5.3403193) to (7.3752222 8.5167032 5.3403193) with tilt (0.0011749864 0.00056291235 -0.00014659748) triclinic box = (-7.3752222 -8.5167032 -5.3403193) to (7.3752222 8.5167032 5.3403193) with tilt (0.0011752803 0.00056291235 -0.00014659748) triclinic box = (-7.3752222 -8.5167032 -5.3403193) to (7.3752222 8.5167032 5.3403193) with tilt (0.0011752803 0.00056305315 -0.00014659748) triclinic box = (-7.3752222 -8.5167032 -5.3403193) to (7.3752222 8.5167032 5.3403193) with tilt (0.0011752803 0.00056305315 -0.00014663414) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29165974 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002228266 estimated relative force accuracy = 6.710357e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.0051357129 -3.8283591 992.95846 939.23702 -1782.7109 -26.287506 -27.30978 1.9569109 -88.28406 979.97381 926.95486 -1759.3989 -25.943752 -26.952657 1.9313209 Loop time of 9.21e-07 on 1 procs for 0 steps with 216 atoms 217.2% 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 | | 9.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 49.176598090363718541 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 -7.3770665042913279308 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3770665042913279308 7.3770665042913279308 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3770665042913279308 7.3770665042913279308 y final -8.518832910374156242 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3770665042913279308 7.3770665042913279308 y final -8.518832910374156242 8.518832910374156242 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3770665042913279308 7.3770665042913279308 y final -8.518832910374156242 8.518832910374156242 z final -5.3416547424663507471 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3770665042913279308 7.3770665042913279308 y final -8.518832910374156242 8.518832910374156242 z final -5.3416547424663507471 5.3416547424663507471 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3770665042913279308 7.3770665042913279308 y final -8.518832910374156242 8.518832910374156242 z final -5.3416547424663507471 5.3416547424663507471 xy final 0.0011755741739389665053 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3770665042913279308 7.3770665042913279308 y final -8.518832910374156242 8.518832910374156242 z final -5.3416547424663507471 5.3416547424663507471 xy final 0.0011755741739389665053 xz final 0.00056319394760997716718 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3770665042913279308 7.3770665042913279308 y final -8.518832910374156242 8.518832910374156242 z final -5.3416547424663507471 5.3416547424663507471 xy final 0.0011755741739389665053 xz final 0.00056319394760997716718 yz final -0.00014667081045666123117 remap Changing box ... triclinic box = (-7.3770665 -8.5167032 -5.3403193) to (7.3770665 8.5167032 5.3403193) with tilt (0.0011752803 0.00056305315 -0.00014663414) triclinic box = (-7.3770665 -8.5188329 -5.3403193) to (7.3770665 8.5188329 5.3403193) with tilt (0.0011752803 0.00056305315 -0.00014663414) triclinic box = (-7.3770665 -8.5188329 -5.3416547) to (7.3770665 8.5188329 5.3416547) with tilt (0.0011752803 0.00056305315 -0.00014663414) triclinic box = (-7.3770665 -8.5188329 -5.3416547) to (7.3770665 8.5188329 5.3416547) with tilt (0.0011755742 0.00056305315 -0.00014663414) triclinic box = (-7.3770665 -8.5188329 -5.3416547) to (7.3770665 8.5188329 5.3416547) with tilt (0.0011755742 0.00056319395 -0.00014663414) triclinic box = (-7.3770665 -8.5188329 -5.3416547) to (7.3770665 8.5188329 5.3416547) with tilt (0.0011755742 0.00056319395 -0.00014667081) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164727 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022297926 estimated relative force accuracy = 6.7149543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.00073265955 -3.8283575 156.20139 102.48432 -2628.1046 -26.284996 -27.333918 1.9660293 -88.284022 154.15878 101.14416 -2593.7376 -25.941274 -26.976479 1.94032 Loop time of 9.31e-07 on 1 procs for 0 steps with 216 atoms 214.8% 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 | | 9.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98376 ave 98376 max 98376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98376 Ave neighs/atom = 455.44444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3789107709174013294 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3789107709174013294 7.3789107709174013294 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3789107709174013294 7.3789107709174013294 y final -8.5209626186017501936 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3789107709174013294 7.3789107709174013294 y final -8.5209626186017501936 8.5209626186017501936 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3789107709174013294 7.3789107709174013294 y final -8.5209626186017501936 8.5209626186017501936 z final -5.3429901561519681508 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3789107709174013294 7.3789107709174013294 y final -8.5209626186017501936 8.5209626186017501936 z final -5.3429901561519681508 5.3429901561519681508 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3789107709174013294 7.3789107709174013294 y final -8.5209626186017501936 8.5209626186017501936 z final -5.3429901561519681508 5.3429901561519681508 xy final 0.0011758680674824513197 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3789107709174013294 7.3789107709174013294 y final -8.5209626186017501936 8.5209626186017501936 z final -5.3429901561519681508 5.3429901561519681508 xy final 0.0011758680674824513197 xz final 0.00056333474609687966914 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3789107709174013294 7.3789107709174013294 y final -8.5209626186017501936 8.5209626186017501936 z final -5.3429901561519681508 5.3429901561519681508 xy final 0.0011758680674824513197 xz final 0.00056333474609687966914 yz final -0.000146707478159275402 remap Changing box ... triclinic box = (-7.3789108 -8.5188329 -5.3416547) to (7.3789108 8.5188329 5.3416547) with tilt (0.0011755742 0.00056319395 -0.00014667081) triclinic box = (-7.3789108 -8.5209626 -5.3416547) to (7.3789108 8.5209626 5.3416547) with tilt (0.0011755742 0.00056319395 -0.00014667081) triclinic box = (-7.3789108 -8.5209626 -5.3429902) to (7.3789108 8.5209626 5.3429902) with tilt (0.0011755742 0.00056319395 -0.00014667081) triclinic box = (-7.3789108 -8.5209626 -5.3429902) to (7.3789108 8.5209626 5.3429902) with tilt (0.0011758681 0.00056319395 -0.00014667081) triclinic box = (-7.3789108 -8.5209626 -5.3429902) to (7.3789108 8.5209626 5.3429902) with tilt (0.0011758681 0.00056333475 -0.00014667081) triclinic box = (-7.3789108 -8.5209626 -5.3429902) to (7.3789108 8.5209626 5.3429902) with tilt (0.0011758681 0.00056333475 -0.00014670748) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2916348 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022313201 estimated relative force accuracy = 6.7195542e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.00472472 -3.8283493 -679.57173 -732.89882 -3472.6207 -26.202443 -27.33255 2.0097472 -88.283833 -670.68515 -723.31489 -3427.2101 -25.859801 -26.97513 1.9834663 Loop time of 1.002e-06 on 1 procs for 0 steps with 216 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3807550375434729517 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3807550375434729517 7.3807550375434729517 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3807550375434729517 7.3807550375434729517 y final -8.5230923268293423689 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3807550375434729517 7.3807550375434729517 y final -8.5230923268293423689 8.5230923268293423689 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3807550375434729517 7.3807550375434729517 y final -8.5230923268293423689 8.5230923268293423689 z final -5.3443255698375837781 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3807550375434729517 7.3807550375434729517 y final -8.5230923268293423689 8.5230923268293423689 z final -5.3443255698375837781 5.3443255698375837781 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3807550375434729517 7.3807550375434729517 y final -8.5230923268293423689 8.5230923268293423689 z final -5.3443255698375837781 5.3443255698375837781 xy final 0.0011761619610259359172 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3807550375434729517 7.3807550375434729517 y final -8.5230923268293423689 8.5230923268293423689 z final -5.3443255698375837781 5.3443255698375837781 xy final 0.0011761619610259359172 xz final 0.00056347554458378217111 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3807550375434729517 7.3807550375434729517 y final -8.5230923268293423689 8.5230923268293423689 z final -5.3443255698375837781 5.3443255698375837781 xy final 0.0011761619610259359172 xz final 0.00056347554458378217111 yz final -0.00014674414586188954572 remap Changing box ... triclinic box = (-7.380755 -8.5209626 -5.3429902) to (7.380755 8.5209626 5.3429902) with tilt (0.0011758681 0.00056333475 -0.00014670748) triclinic box = (-7.380755 -8.5230923 -5.3429902) to (7.380755 8.5230923 5.3429902) with tilt (0.0011758681 0.00056333475 -0.00014670748) triclinic box = (-7.380755 -8.5230923 -5.3443256) to (7.380755 8.5230923 5.3443256) with tilt (0.0011758681 0.00056333475 -0.00014670748) triclinic box = (-7.380755 -8.5230923 -5.3443256) to (7.380755 8.5230923 5.3443256) with tilt (0.001176162 0.00056333475 -0.00014670748) triclinic box = (-7.380755 -8.5230923 -5.3443256) to (7.380755 8.5230923 5.3443256) with tilt (0.001176162 0.00056347554 -0.00014670748) triclinic box = (-7.380755 -8.5230923 -5.3443256) to (7.380755 8.5230923 5.3443256) with tilt (0.001176162 0.00056347554 -0.00014674415) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29162232 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022328484 estimated relative force accuracy = 6.7241567e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.0096252298 -3.8283302 -1511.5099 -1565.2823 -4315.9657 -26.305963 -27.355764 1.969033 -88.283392 -1491.7443 -1544.8136 -4259.5269 -25.961967 -26.99804 1.9432845 Loop time of 9.62e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825993041695463504 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825993041695463504 7.3825993041695463504 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825993041695463504 7.3825993041695463504 y final -8.5252220350569363205 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825993041695463504 7.3825993041695463504 y final -8.5252220350569363205 8.5252220350569363205 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825993041695463504 7.3825993041695463504 y final -8.5252220350569363205 8.5252220350569363205 z final -5.3456609835232002936 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825993041695463504 7.3825993041695463504 y final -8.5252220350569363205 8.5252220350569363205 z final -5.3456609835232002936 5.3456609835232002936 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825993041695463504 7.3825993041695463504 y final -8.5252220350569363205 8.5252220350569363205 z final -5.3456609835232002936 5.3456609835232002936 xy final 0.0011764558545694207316 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825993041695463504 7.3825993041695463504 y final -8.5252220350569363205 8.5252220350569363205 z final -5.3456609835232002936 5.3456609835232002936 xy final 0.0011764558545694207316 xz final 0.00056361634307068467307 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825993041695463504 7.3825993041695463504 y final -8.5252220350569363205 8.5252220350569363205 z final -5.3456609835232002936 5.3456609835232002936 xy final 0.0011764558545694207316 xz final 0.00056361634307068467307 yz final -0.00014678081356450374366 remap Changing box ... triclinic box = (-7.3825993 -8.5230923 -5.3443256) to (7.3825993 8.5230923 5.3443256) with tilt (0.001176162 0.00056347554 -0.00014674415) triclinic box = (-7.3825993 -8.525222 -5.3443256) to (7.3825993 8.525222 5.3443256) with tilt (0.001176162 0.00056347554 -0.00014674415) triclinic box = (-7.3825993 -8.525222 -5.345661) to (7.3825993 8.525222 5.345661) with tilt (0.001176162 0.00056347554 -0.00014674415) triclinic box = (-7.3825993 -8.525222 -5.345661) to (7.3825993 8.525222 5.345661) with tilt (0.0011764559 0.00056347554 -0.00014674415) triclinic box = (-7.3825993 -8.525222 -5.345661) to (7.3825993 8.525222 5.345661) with tilt (0.0011764559 0.00056361634 -0.00014674415) triclinic box = (-7.3825993 -8.525222 -5.345661) to (7.3825993 8.525222 5.345661) with tilt (0.0011764559 0.00056361634 -0.00014678081) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29160985 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022343777 estimated relative force accuracy = 6.728762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.014523814 -3.8283131 -2345.692 -2399.4407 -5158.7223 -26.288965 -27.366498 1.9738753 -88.282998 -2315.018 -2368.0639 -5091.2631 -25.945191 -27.008633 1.9480635 Loop time of 1.162e-06 on 1 procs for 0 steps with 216 atoms 258.2% 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 | | 1.162e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98064 ave 98064 max 98064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98064 Ave neighs/atom = 454 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3844435707956188608 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3844435707956188608 7.3844435707956188608 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3844435707956188608 7.3844435707956188608 y final -8.5273517432845302721 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3844435707956188608 7.3844435707956188608 y final -8.5273517432845302721 8.5273517432845302721 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3844435707956188608 7.3844435707956188608 y final -8.5273517432845302721 8.5273517432845302721 z final -5.3469963972088168092 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3844435707956188608 7.3844435707956188608 y final -8.5273517432845302721 8.5273517432845302721 z final -5.3469963972088168092 5.3469963972088168092 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3844435707956188608 7.3844435707956188608 y final -8.5273517432845302721 8.5273517432845302721 z final -5.3469963972088168092 5.3469963972088168092 xy final 0.0011767497481129053291 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3844435707956188608 7.3844435707956188608 y final -8.5273517432845302721 8.5273517432845302721 z final -5.3469963972088168092 5.3469963972088168092 xy final 0.0011767497481129053291 xz final 0.00056375714155758706661 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3844435707956188608 7.3844435707956188608 y final -8.5273517432845302721 8.5273517432845302721 z final -5.3469963972088168092 5.3469963972088168092 xy final 0.0011767497481129053291 xz final 0.00056375714155758706661 yz final -0.00014681748126711788738 remap Changing box ... triclinic box = (-7.3844436 -8.525222 -5.345661) to (7.3844436 8.525222 5.345661) with tilt (0.0011764559 0.00056361634 -0.00014678081) triclinic box = (-7.3844436 -8.5273517 -5.345661) to (7.3844436 8.5273517 5.345661) with tilt (0.0011764559 0.00056361634 -0.00014678081) triclinic box = (-7.3844436 -8.5273517 -5.3469964) to (7.3844436 8.5273517 5.3469964) with tilt (0.0011764559 0.00056361634 -0.00014678081) triclinic box = (-7.3844436 -8.5273517 -5.3469964) to (7.3844436 8.5273517 5.3469964) with tilt (0.0011767497 0.00056361634 -0.00014678081) triclinic box = (-7.3844436 -8.5273517 -5.3469964) to (7.3844436 8.5273517 5.3469964) with tilt (0.0011767497 0.00056375714 -0.00014678081) triclinic box = (-7.3844436 -8.5273517 -5.3469964) to (7.3844436 8.5273517 5.3469964) with tilt (0.0011767497 0.00056375714 -0.00014681748) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159738 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022359078 estimated relative force accuracy = 6.7333699e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.019423234 -3.8282914 -3178.9486 -3232.7435 -6000.7519 -26.313609 -27.384831 1.9791996 -88.282497 -3137.3783 -3190.4698 -5922.2816 -25.969513 -27.026727 1.9533182 Loop time of 1.373e-06 on 1 procs for 0 steps with 216 atoms 218.5% 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 | | 1.373e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98064 ave 98064 max 98064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98064 Ave neighs/atom = 454 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862878374216922595 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862878374216922595 7.3862878374216922595 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862878374216922595 7.3862878374216922595 y final -8.5294814515121242238 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862878374216922595 7.3862878374216922595 y final -8.5294814515121242238 8.5294814515121242238 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862878374216922595 7.3862878374216922595 y final -8.5294814515121242238 8.5294814515121242238 z final -5.3483318108944333247 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862878374216922595 7.3862878374216922595 y final -8.5294814515121242238 8.5294814515121242238 z final -5.3483318108944333247 5.3483318108944333247 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862878374216922595 7.3862878374216922595 y final -8.5294814515121242238 8.5294814515121242238 z final -5.3483318108944333247 5.3483318108944333247 xy final 0.0011770436416563901435 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862878374216922595 7.3862878374216922595 y final -8.5294814515121242238 8.5294814515121242238 z final -5.3483318108944333247 5.3483318108944333247 xy final 0.0011770436416563901435 xz final 0.00056389794004448967699 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862878374216922595 7.3862878374216922595 y final -8.5294814515121242238 8.5294814515121242238 z final -5.3483318108944333247 5.3483318108944333247 xy final 0.0011770436416563901435 xz final 0.00056389794004448967699 yz final -0.00014685414896973205822 remap Changing box ... triclinic box = (-7.3862878 -8.5273517 -5.3469964) to (7.3862878 8.5273517 5.3469964) with tilt (0.0011767497 0.00056375714 -0.00014681748) triclinic box = (-7.3862878 -8.5294815 -5.3469964) to (7.3862878 8.5294815 5.3469964) with tilt (0.0011767497 0.00056375714 -0.00014681748) triclinic box = (-7.3862878 -8.5294815 -5.3483318) to (7.3862878 8.5294815 5.3483318) with tilt (0.0011767497 0.00056375714 -0.00014681748) triclinic box = (-7.3862878 -8.5294815 -5.3483318) to (7.3862878 8.5294815 5.3483318) with tilt (0.0011770436 0.00056375714 -0.00014681748) triclinic box = (-7.3862878 -8.5294815 -5.3483318) to (7.3862878 8.5294815 5.3483318) with tilt (0.0011770436 0.00056389794 -0.00014681748) triclinic box = (-7.3862878 -8.5294815 -5.3483318) to (7.3862878 8.5294815 5.3483318) with tilt (0.0011770436 0.00056389794 -0.00014685415) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29158492 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022374388 estimated relative force accuracy = 6.7379804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.024322856 -3.8282652 -4011.6251 -4065.4263 -6841.8642 -26.309635 -27.401539 1.9844338 -88.281894 -3959.1661 -4012.2638 -6752.3949 -25.965591 -27.043216 1.9584839 Loop time of 1.172e-06 on 1 procs for 0 steps with 216 atoms 170.6% 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 | | 1.172e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98064 ave 98064 max 98064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98064 Ave neighs/atom = 454 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3881321040477656581 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3881321040477656581 7.3881321040477656581 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3881321040477656581 7.3881321040477656581 y final -8.5316111597397181754 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3881321040477656581 7.3881321040477656581 y final -8.5316111597397181754 8.5316111597397181754 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3881321040477656581 7.3881321040477656581 y final -8.5316111597397181754 8.5316111597397181754 z final -5.3496672245800507284 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3881321040477656581 7.3881321040477656581 y final -8.5316111597397181754 8.5316111597397181754 z final -5.3496672245800507284 5.3496672245800507284 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3881321040477656581 7.3881321040477656581 y final -8.5316111597397181754 8.5316111597397181754 z final -5.3496672245800507284 5.3496672245800507284 xy final 0.0011773375351998749579 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3881321040477656581 7.3881321040477656581 y final -8.5316111597397181754 8.5316111597397181754 z final -5.3496672245800507284 5.3496672245800507284 xy final 0.0011773375351998749579 xz final 0.00056403873853139217896 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3881321040477656581 7.3881321040477656581 y final -8.5316111597397181754 8.5316111597397181754 z final -5.3496672245800507284 5.3496672245800507284 xy final 0.0011773375351998749579 xz final 0.00056403873853139217896 yz final -0.00014689081667234622905 remap Changing box ... triclinic box = (-7.3881321 -8.5294815 -5.3483318) to (7.3881321 8.5294815 5.3483318) with tilt (0.0011770436 0.00056389794 -0.00014685415) triclinic box = (-7.3881321 -8.5316112 -5.3483318) to (7.3881321 8.5316112 5.3483318) with tilt (0.0011770436 0.00056389794 -0.00014685415) triclinic box = (-7.3881321 -8.5316112 -5.3496672) to (7.3881321 8.5316112 5.3496672) with tilt (0.0011770436 0.00056389794 -0.00014685415) triclinic box = (-7.3881321 -8.5316112 -5.3496672) to (7.3881321 8.5316112 5.3496672) with tilt (0.0011773375 0.00056389794 -0.00014685415) triclinic box = (-7.3881321 -8.5316112 -5.3496672) to (7.3881321 8.5316112 5.3496672) with tilt (0.0011773375 0.00056403874 -0.00014685415) triclinic box = (-7.3881321 -8.5316112 -5.3496672) to (7.3881321 8.5316112 5.3496672) with tilt (0.0011773375 0.00056403874 -0.00014689082) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29157245 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022389706 estimated relative force accuracy = 6.7425936e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.029222556 -3.8282332 -4843.2433 -4897.0411 -7682.0626 -26.306216 -27.400405 1.9825216 -88.281155 -4779.9095 -4833.0038 -7581.6063 -25.962216 -27.042097 1.9565967 Loop time of 8.62e-07 on 1 procs for 0 steps with 216 atoms 348.0% 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899763706738372804 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899763706738372804 7.3899763706738372804 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899763706738372804 7.3899763706738372804 y final -8.5337408679673103507 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899763706738372804 7.3899763706738372804 y final -8.5337408679673103507 8.5337408679673103507 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899763706738372804 7.3899763706738372804 y final -8.5337408679673103507 8.5337408679673103507 z final -5.3510026382656663557 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899763706738372804 7.3899763706738372804 y final -8.5337408679673103507 8.5337408679673103507 z final -5.3510026382656663557 5.3510026382656663557 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899763706738372804 7.3899763706738372804 y final -8.5337408679673103507 8.5337408679673103507 z final -5.3510026382656663557 5.3510026382656663557 xy final 0.0011776314287433595554 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899763706738372804 7.3899763706738372804 y final -8.5337408679673103507 8.5337408679673103507 z final -5.3510026382656663557 5.3510026382656663557 xy final 0.0011776314287433595554 xz final 0.0005641795370182945725 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899763706738372804 7.3899763706738372804 y final -8.5337408679673103507 8.5337408679673103507 z final -5.3510026382656663557 5.3510026382656663557 xy final 0.0011776314287433595554 xz final 0.0005641795370182945725 yz final -0.00014692748437496037277 remap Changing box ... triclinic box = (-7.3899764 -8.5316112 -5.3496672) to (7.3899764 8.5316112 5.3496672) with tilt (0.0011773375 0.00056403874 -0.00014689082) triclinic box = (-7.3899764 -8.5337409 -5.3496672) to (7.3899764 8.5337409 5.3496672) with tilt (0.0011773375 0.00056403874 -0.00014689082) triclinic box = (-7.3899764 -8.5337409 -5.3510026) to (7.3899764 8.5337409 5.3510026) with tilt (0.0011773375 0.00056403874 -0.00014689082) triclinic box = (-7.3899764 -8.5337409 -5.3510026) to (7.3899764 8.5337409 5.3510026) with tilt (0.0011776314 0.00056403874 -0.00014689082) triclinic box = (-7.3899764 -8.5337409 -5.3510026) to (7.3899764 8.5337409 5.3510026) with tilt (0.0011776314 0.00056417954 -0.00014689082) triclinic box = (-7.3899764 -8.5337409 -5.3510026) to (7.3899764 8.5337409 5.3510026) with tilt (0.0011776314 0.00056417954 -0.00014692748) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29155998 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022405034 estimated relative force accuracy = 6.7472095e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.034122507 -3.8281966 -5673.9992 -5727.8335 -8521.476 -26.324165 -27.429585 1.9922193 -88.280312 -5599.8019 -5652.9321 -8410.0429 -25.979931 -27.070896 1.9661676 Loop time of 9.02e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97680 ave 97680 max 97680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97680 Ave neighs/atom = 452.22222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391820637299910679 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391820637299910679 7.391820637299910679 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391820637299910679 7.391820637299910679 y final -8.5358705761949043023 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391820637299910679 7.391820637299910679 y final -8.5358705761949043023 8.5358705761949043023 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391820637299910679 7.391820637299910679 y final -8.5358705761949043023 8.5358705761949043023 z final -5.3523380519512837594 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391820637299910679 7.391820637299910679 y final -8.5358705761949043023 8.5358705761949043023 z final -5.3523380519512837594 5.3523380519512837594 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391820637299910679 7.391820637299910679 y final -8.5358705761949043023 8.5358705761949043023 z final -5.3523380519512837594 5.3523380519512837594 xy final 0.0011779253222868443698 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391820637299910679 7.391820637299910679 y final -8.5358705761949043023 8.5358705761949043023 z final -5.3523380519512837594 5.3523380519512837594 xy final 0.0011779253222868443698 xz final 0.00056432033550519707446 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.391820637299910679 7.391820637299910679 y final -8.5358705761949043023 8.5358705761949043023 z final -5.3523380519512837594 5.3523380519512837594 xy final 0.0011779253222868443698 xz final 0.00056432033550519707446 yz final -0.0001469641520775745436 remap Changing box ... triclinic box = (-7.3918206 -8.5337409 -5.3510026) to (7.3918206 8.5337409 5.3510026) with tilt (0.0011776314 0.00056417954 -0.00014692748) triclinic box = (-7.3918206 -8.5358706 -5.3510026) to (7.3918206 8.5358706 5.3510026) with tilt (0.0011776314 0.00056417954 -0.00014692748) triclinic box = (-7.3918206 -8.5358706 -5.3523381) to (7.3918206 8.5358706 5.3523381) with tilt (0.0011776314 0.00056417954 -0.00014692748) triclinic box = (-7.3918206 -8.5358706 -5.3523381) to (7.3918206 8.5358706 5.3523381) with tilt (0.0011779253 0.00056417954 -0.00014692748) triclinic box = (-7.3918206 -8.5358706 -5.3523381) to (7.3918206 8.5358706 5.3523381) with tilt (0.0011779253 0.00056432034 -0.00014692748) triclinic box = (-7.3918206 -8.5358706 -5.3523381) to (7.3918206 8.5358706 5.3523381) with tilt (0.0011779253 0.00056432034 -0.00014696415) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29154751 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002242037 estimated relative force accuracy = 6.751828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.039024279 -3.8281538 -6503.8555 -6557.6759 -9359.3857 -26.309723 -27.433508 1.9915991 -88.279324 -6418.8063 -6471.9229 -9236.9955 -25.965678 -27.074767 1.9655555 Loop time of 1.002e-06 on 1 procs for 0 steps with 216 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3936649039259840777 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3936649039259840777 7.3936649039259840777 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3936649039259840777 7.3936649039259840777 y final -8.5380002844224982539 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3936649039259840777 7.3936649039259840777 y final -8.5380002844224982539 8.5380002844224982539 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3936649039259840777 7.3936649039259840777 y final -8.5380002844224982539 8.5380002844224982539 z final -5.3536734656369002749 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3936649039259840777 7.3936649039259840777 y final -8.5380002844224982539 8.5380002844224982539 z final -5.3536734656369002749 5.3536734656369002749 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3936649039259840777 7.3936649039259840777 y final -8.5380002844224982539 8.5380002844224982539 z final -5.3536734656369002749 5.3536734656369002749 xy final 0.0011782192158303291842 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3936649039259840777 7.3936649039259840777 y final -8.5380002844224982539 8.5380002844224982539 z final -5.3536734656369002749 5.3536734656369002749 xy final 0.0011782192158303291842 xz final 0.00056446113399209968484 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3936649039259840777 7.3936649039259840777 y final -8.5380002844224982539 8.5380002844224982539 z final -5.3536734656369002749 5.3536734656369002749 xy final 0.0011782192158303291842 xz final 0.00056446113399209968484 yz final -0.00014700081978018874154 remap Changing box ... triclinic box = (-7.3936649 -8.5358706 -5.3523381) to (7.3936649 8.5358706 5.3523381) with tilt (0.0011779253 0.00056432034 -0.00014696415) triclinic box = (-7.3936649 -8.5380003 -5.3523381) to (7.3936649 8.5380003 5.3523381) with tilt (0.0011779253 0.00056432034 -0.00014696415) triclinic box = (-7.3936649 -8.5380003 -5.3536735) to (7.3936649 8.5380003 5.3536735) with tilt (0.0011779253 0.00056432034 -0.00014696415) triclinic box = (-7.3936649 -8.5380003 -5.3536735) to (7.3936649 8.5380003 5.3536735) with tilt (0.0011782192 0.00056432034 -0.00014696415) triclinic box = (-7.3936649 -8.5380003 -5.3536735) to (7.3936649 8.5380003 5.3536735) with tilt (0.0011782192 0.00056446113 -0.00014696415) triclinic box = (-7.3936649 -8.5380003 -5.3536735) to (7.3936649 8.5380003 5.3536735) with tilt (0.0011782192 0.00056446113 -0.00014700082) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29153505 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022435716 estimated relative force accuracy = 6.7564492e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.043925292 -3.828107 -7332.9437 -7386.8007 -10197.035 -26.324436 -27.45373 1.9982427 -88.278245 -7237.0528 -7290.2055 -10063.691 -25.980198 -27.094725 1.9721123 Loop time of 9.12e-07 on 1 procs for 0 steps with 216 atoms 328.9% 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 | | 9.12e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97500 ave 97500 max 97500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97500 Ave neighs/atom = 451.38889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3955091705520556999 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3955091705520556999 7.3955091705520556999 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3955091705520556999 7.3955091705520556999 y final -8.5401299926500904292 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3955091705520556999 7.3955091705520556999 y final -8.5401299926500904292 8.5401299926500904292 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3955091705520556999 7.3955091705520556999 y final -8.5401299926500904292 8.5401299926500904292 z final -5.3550088793225159023 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3955091705520556999 7.3955091705520556999 y final -8.5401299926500904292 8.5401299926500904292 z final -5.3550088793225159023 5.3550088793225159023 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3955091705520556999 7.3955091705520556999 y final -8.5401299926500904292 8.5401299926500904292 z final -5.3550088793225159023 5.3550088793225159023 xy final 0.0011785131093738137817 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3955091705520556999 7.3955091705520556999 y final -8.5401299926500904292 8.5401299926500904292 z final -5.3550088793225159023 5.3550088793225159023 xy final 0.0011785131093738137817 xz final 0.00056460193247900207839 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3955091705520556999 7.3955091705520556999 y final -8.5401299926500904292 8.5401299926500904292 z final -5.3550088793225159023 5.3550088793225159023 xy final 0.0011785131093738137817 xz final 0.00056460193247900207839 yz final -0.00014703748748280288526 remap Changing box ... triclinic box = (-7.3955092 -8.5380003 -5.3536735) to (7.3955092 8.5380003 5.3536735) with tilt (0.0011782192 0.00056446113 -0.00014700082) triclinic box = (-7.3955092 -8.54013 -5.3536735) to (7.3955092 8.54013 5.3536735) with tilt (0.0011782192 0.00056446113 -0.00014700082) triclinic box = (-7.3955092 -8.54013 -5.3550089) to (7.3955092 8.54013 5.3550089) with tilt (0.0011782192 0.00056446113 -0.00014700082) triclinic box = (-7.3955092 -8.54013 -5.3550089) to (7.3955092 8.54013 5.3550089) with tilt (0.0011785131 0.00056446113 -0.00014700082) triclinic box = (-7.3955092 -8.54013 -5.3550089) to (7.3955092 8.54013 5.3550089) with tilt (0.0011785131 0.00056460193 -0.00014700082) triclinic box = (-7.3955092 -8.54013 -5.3550089) to (7.3955092 8.54013 5.3550089) with tilt (0.0011785131 0.00056460193 -0.00014703749) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29152259 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002245107 estimated relative force accuracy = 6.761073e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.048826074 -3.8280566 -8161.3755 -8215.2678 -11033.906 -26.345406 -27.470361 2.0045678 -88.277084 -8054.6514 -8107.839 -10889.619 -26.000894 -27.111138 1.9783546 Loop time of 1.012e-06 on 1 procs for 0 steps with 216 atoms 296.4% 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 | | 1.012e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3973534371781290986 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3973534371781290986 7.3973534371781290986 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3973534371781290986 7.3973534371781290986 y final -8.5422597008776861571 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3973534371781290986 7.3973534371781290986 y final -8.5422597008776861571 8.5422597008776861571 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3973534371781290986 7.3973534371781290986 y final -8.5422597008776861571 8.5422597008776861571 z final -5.356344293008133306 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3973534371781290986 7.3973534371781290986 y final -8.5422597008776861571 8.5422597008776861571 z final -5.356344293008133306 5.356344293008133306 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3973534371781290986 7.3973534371781290986 y final -8.5422597008776861571 8.5422597008776861571 z final -5.356344293008133306 5.356344293008133306 xy final 0.0011788070029172985961 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3973534371781290986 7.3973534371781290986 y final -8.5422597008776861571 8.5422597008776861571 z final -5.356344293008133306 5.356344293008133306 xy final 0.0011788070029172985961 xz final 0.00056474273096590458035 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3973534371781290986 7.3973534371781290986 y final -8.5422597008776861571 8.5422597008776861571 z final -5.356344293008133306 5.356344293008133306 xy final 0.0011788070029172985961 xz final 0.00056474273096590458035 yz final -0.00014707415518541705609 remap Changing box ... triclinic box = (-7.3973534 -8.54013 -5.3550089) to (7.3973534 8.54013 5.3550089) with tilt (0.0011785131 0.00056460193 -0.00014703749) triclinic box = (-7.3973534 -8.5422597 -5.3550089) to (7.3973534 8.5422597 5.3550089) with tilt (0.0011785131 0.00056460193 -0.00014703749) triclinic box = (-7.3973534 -8.5422597 -5.3563443) to (7.3973534 8.5422597 5.3563443) with tilt (0.0011785131 0.00056460193 -0.00014703749) triclinic box = (-7.3973534 -8.5422597 -5.3563443) to (7.3973534 8.5422597 5.3563443) with tilt (0.001178807 0.00056460193 -0.00014703749) triclinic box = (-7.3973534 -8.5422597 -5.3563443) to (7.3973534 8.5422597 5.3563443) with tilt (0.001178807 0.00056474273 -0.00014703749) triclinic box = (-7.3973534 -8.5422597 -5.3563443) to (7.3973534 8.5422597 5.3563443) with tilt (0.001178807 0.00056474273 -0.00014707416) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29151012 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022466433 estimated relative force accuracy = 6.7656995e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.053727718 -3.8279938 -8987.1046 -9039.8058 -11869.501 -25.318448 -27.438212 1.983804 -88.275634 -8869.5826 -8921.5947 -11714.287 -24.987365 -27.07941 1.9578623 Loop time of 1.052e-06 on 1 procs for 0 steps with 216 atoms 285.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991977038042007209 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991977038042007209 7.3991977038042007209 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991977038042007209 7.3991977038042007209 y final -8.5443894091052783324 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991977038042007209 7.3991977038042007209 y final -8.5443894091052783324 8.5443894091052783324 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991977038042007209 7.3991977038042007209 y final -8.5443894091052783324 8.5443894091052783324 z final -5.3576797066937489333 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991977038042007209 7.3991977038042007209 y final -8.5443894091052783324 8.5443894091052783324 z final -5.3576797066937489333 5.3576797066937489333 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991977038042007209 7.3991977038042007209 y final -8.5443894091052783324 8.5443894091052783324 z final -5.3576797066937489333 5.3576797066937489333 xy final 0.0011791008964607831936 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991977038042007209 7.3991977038042007209 y final -8.5443894091052783324 8.5443894091052783324 z final -5.3576797066937489333 5.3576797066937489333 xy final 0.0011791008964607831936 xz final 0.00056488352945280708231 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991977038042007209 7.3991977038042007209 y final -8.5443894091052783324 8.5443894091052783324 z final -5.3576797066937489333 5.3576797066937489333 xy final 0.0011791008964607831936 xz final 0.00056488352945280708231 yz final -0.00014711082288803119982 remap Changing box ... triclinic box = (-7.3991977 -8.5422597 -5.3563443) to (7.3991977 8.5422597 5.3563443) with tilt (0.001178807 0.00056474273 -0.00014707416) triclinic box = (-7.3991977 -8.5443894 -5.3563443) to (7.3991977 8.5443894 5.3563443) with tilt (0.001178807 0.00056474273 -0.00014707416) triclinic box = (-7.3991977 -8.5443894 -5.3576797) to (7.3991977 8.5443894 5.3576797) with tilt (0.001178807 0.00056474273 -0.00014707416) triclinic box = (-7.3991977 -8.5443894 -5.3576797) to (7.3991977 8.5443894 5.3576797) with tilt (0.0011791009 0.00056474273 -0.00014707416) triclinic box = (-7.3991977 -8.5443894 -5.3576797) to (7.3991977 8.5443894 5.3576797) with tilt (0.0011791009 0.00056488353 -0.00014707416) triclinic box = (-7.3991977 -8.5443894 -5.3576797) to (7.3991977 8.5443894 5.3576797) with tilt (0.0011791009 0.00056488353 -0.00014711082) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29149766 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022481804 estimated relative force accuracy = 6.7703286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.058629111 -3.827929 -9811.7929 -9865.6984 -12704.514 -26.339672 -27.492875 2.0101992 -88.274142 -9683.4867 -9736.6873 -12538.38 -25.995235 -27.133358 1.9839124 Loop time of 1.002e-06 on 1 procs for 0 steps with 216 atoms 299.4% 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 | | 1.002e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4010419704302741195 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4010419704302741195 7.4010419704302741195 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4010419704302741195 7.4010419704302741195 y final -8.546519117332872284 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4010419704302741195 7.4010419704302741195 y final -8.546519117332872284 8.546519117332872284 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4010419704302741195 7.4010419704302741195 y final -8.546519117332872284 8.546519117332872284 z final -5.359015120379366337 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4010419704302741195 7.4010419704302741195 y final -8.546519117332872284 8.546519117332872284 z final -5.359015120379366337 5.359015120379366337 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4010419704302741195 7.4010419704302741195 y final -8.546519117332872284 8.546519117332872284 z final -5.359015120379366337 5.359015120379366337 xy final 0.0011793947900042682248 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4010419704302741195 7.4010419704302741195 y final -8.546519117332872284 8.546519117332872284 z final -5.359015120379366337 5.359015120379366337 xy final 0.0011793947900042682248 xz final 0.00056502432793970958427 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4010419704302741195 7.4010419704302741195 y final -8.546519117332872284 8.546519117332872284 z final -5.359015120379366337 5.359015120379366337 xy final 0.0011793947900042682248 xz final 0.00056502432793970958427 yz final -0.00014714749059064537065 remap Changing box ... triclinic box = (-7.401042 -8.5443894 -5.3576797) to (7.401042 8.5443894 5.3576797) with tilt (0.0011791009 0.00056488353 -0.00014711082) triclinic box = (-7.401042 -8.5465191 -5.3576797) to (7.401042 8.5465191 5.3576797) with tilt (0.0011791009 0.00056488353 -0.00014711082) triclinic box = (-7.401042 -8.5465191 -5.3590151) to (7.401042 8.5465191 5.3590151) with tilt (0.0011791009 0.00056488353 -0.00014711082) triclinic box = (-7.401042 -8.5465191 -5.3590151) to (7.401042 8.5465191 5.3590151) with tilt (0.0011793948 0.00056488353 -0.00014711082) triclinic box = (-7.401042 -8.5465191 -5.3590151) to (7.401042 8.5465191 5.3590151) with tilt (0.0011793948 0.00056502433 -0.00014711082) triclinic box = (-7.401042 -8.5465191 -5.3590151) to (7.401042 8.5465191 5.3590151) with tilt (0.0011793948 0.00056502433 -0.00014714749) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2914852 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022497185 estimated relative force accuracy = 6.7749604e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.06353106 -3.8278637 -10637.762 -10691.665 -13538.841 -26.338389 -27.507487 2.0152414 -88.272635 -10498.655 -10551.853 -13361.797 -25.993969 -27.147779 1.9888886 Loop time of 9.62e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028862370563484063 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028862370563484063 7.4028862370563484063 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028862370563484063 7.4028862370563484063 y final -8.5486488255604662356 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028862370563484063 7.4028862370563484063 y final -8.5486488255604662356 8.5486488255604662356 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028862370563484063 7.4028862370563484063 y final -8.5486488255604662356 8.5486488255604662356 z final -5.3603505340649828526 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028862370563484063 7.4028862370563484063 y final -8.5486488255604662356 8.5486488255604662356 z final -5.3603505340649828526 5.3603505340649828526 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028862370563484063 7.4028862370563484063 y final -8.5486488255604662356 8.5486488255604662356 z final -5.3603505340649828526 5.3603505340649828526 xy final 0.0011796886835477530392 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028862370563484063 7.4028862370563484063 y final -8.5486488255604662356 8.5486488255604662356 z final -5.3603505340649828526 5.3603505340649828526 xy final 0.0011796886835477530392 xz final 0.00056516512642661208624 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028862370563484063 7.4028862370563484063 y final -8.5486488255604662356 8.5486488255604662356 z final -5.3603505340649828526 5.3603505340649828526 xy final 0.0011796886835477530392 xz final 0.00056516512642661208624 yz final -0.00014718415829325954148 remap Changing box ... triclinic box = (-7.4028862 -8.5465191 -5.3590151) to (7.4028862 8.5465191 5.3590151) with tilt (0.0011793948 0.00056502433 -0.00014714749) triclinic box = (-7.4028862 -8.5486488 -5.3590151) to (7.4028862 8.5486488 5.3590151) with tilt (0.0011793948 0.00056502433 -0.00014714749) triclinic box = (-7.4028862 -8.5486488 -5.3603505) to (7.4028862 8.5486488 5.3603505) with tilt (0.0011793948 0.00056502433 -0.00014714749) triclinic box = (-7.4028862 -8.5486488 -5.3603505) to (7.4028862 8.5486488 5.3603505) with tilt (0.0011796887 0.00056502433 -0.00014714749) triclinic box = (-7.4028862 -8.5486488 -5.3603505) to (7.4028862 8.5486488 5.3603505) with tilt (0.0011796887 0.00056516513 -0.00014714749) triclinic box = (-7.4028862 -8.5486488 -5.3603505) to (7.4028862 8.5486488 5.3603505) with tilt (0.0011796887 0.00056516513 -0.00014718416) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29147274 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022512574 estimated relative force accuracy = 6.7795949e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.068433163 -3.8277929 -11462.686 -11516.608 -14372.359 -26.347629 -27.528041 2.0251049 -88.271003 -11312.791 -11366.009 -14184.416 -26.003089 -27.168064 1.9986231 Loop time of 1.152e-06 on 1 procs for 0 steps with 216 atoms 260.4% 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 | | 1.152e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4047305036824200286 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4047305036824200286 7.4047305036824200286 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4047305036824200286 7.4047305036824200286 y final -8.5507785337880584109 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4047305036824200286 7.4047305036824200286 y final -8.5507785337880584109 8.5507785337880584109 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4047305036824200286 7.4047305036824200286 y final -8.5507785337880584109 8.5507785337880584109 z final -5.3616859477505993681 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4047305036824200286 7.4047305036824200286 y final -8.5507785337880584109 8.5507785337880584109 z final -5.3616859477505993681 5.3616859477505993681 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4047305036824200286 7.4047305036824200286 y final -8.5507785337880584109 8.5507785337880584109 z final -5.3616859477505993681 5.3616859477505993681 xy final 0.0011799825770912376367 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4047305036824200286 7.4047305036824200286 y final -8.5507785337880584109 8.5507785337880584109 z final -5.3616859477505993681 5.3616859477505993681 xy final 0.0011799825770912376367 xz final 0.0005653059249135145882 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4047305036824200286 7.4047305036824200286 y final -8.5507785337880584109 8.5507785337880584109 z final -5.3616859477505993681 5.3616859477505993681 xy final 0.0011799825770912376367 xz final 0.0005653059249135145882 yz final -0.00014722082599587371231 remap Changing box ... triclinic box = (-7.4047305 -8.5486488 -5.3603505) to (7.4047305 8.5486488 5.3603505) with tilt (0.0011796887 0.00056516513 -0.00014718416) triclinic box = (-7.4047305 -8.5507785 -5.3603505) to (7.4047305 8.5507785 5.3603505) with tilt (0.0011796887 0.00056516513 -0.00014718416) triclinic box = (-7.4047305 -8.5507785 -5.3616859) to (7.4047305 8.5507785 5.3616859) with tilt (0.0011796887 0.00056516513 -0.00014718416) triclinic box = (-7.4047305 -8.5507785 -5.3616859) to (7.4047305 8.5507785 5.3616859) with tilt (0.0011799826 0.00056516513 -0.00014718416) triclinic box = (-7.4047305 -8.5507785 -5.3616859) to (7.4047305 8.5507785 5.3616859) with tilt (0.0011799826 0.00056530592 -0.00014718416) triclinic box = (-7.4047305 -8.5507785 -5.3616859) to (7.4047305 8.5507785 5.3616859) with tilt (0.0011799826 0.00056530592 -0.00014722083) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29146028 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022527973 estimated relative force accuracy = 6.784232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.073335608 -3.8277174 -12286.91 -12340.853 -15204.952 -26.348975 -27.531196 2.0164877 -88.269261 -12126.238 -12179.475 -15006.121 -26.004416 -27.171177 1.9901186 Loop time of 1.313e-06 on 1 procs for 0 steps with 216 atoms 304.6% 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 | | 1.313e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065747703084934273 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065747703084934273 7.4065747703084934273 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065747703084934273 7.4065747703084934273 y final -8.5529082420156523625 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065747703084934273 7.4065747703084934273 y final -8.5529082420156523625 8.5529082420156523625 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065747703084934273 7.4065747703084934273 y final -8.5529082420156523625 8.5529082420156523625 z final -5.3630213614362158836 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065747703084934273 7.4065747703084934273 y final -8.5529082420156523625 8.5529082420156523625 z final -5.3630213614362158836 5.3630213614362158836 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065747703084934273 7.4065747703084934273 y final -8.5529082420156523625 8.5529082420156523625 z final -5.3630213614362158836 5.3630213614362158836 xy final 0.0011802764706347224511 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065747703084934273 7.4065747703084934273 y final -8.5529082420156523625 8.5529082420156523625 z final -5.3630213614362158836 5.3630213614362158836 xy final 0.0011802764706347224511 xz final 0.00056544672340041709016 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065747703084934273 7.4065747703084934273 y final -8.5529082420156523625 8.5529082420156523625 z final -5.3630213614362158836 5.3630213614362158836 xy final 0.0011802764706347224511 xz final 0.00056544672340041709016 yz final -0.00014725749369848788314 remap Changing box ... triclinic box = (-7.4065748 -8.5507785 -5.3616859) to (7.4065748 8.5507785 5.3616859) with tilt (0.0011799826 0.00056530592 -0.00014722083) triclinic box = (-7.4065748 -8.5529082 -5.3616859) to (7.4065748 8.5529082 5.3616859) with tilt (0.0011799826 0.00056530592 -0.00014722083) triclinic box = (-7.4065748 -8.5529082 -5.3630214) to (7.4065748 8.5529082 5.3630214) with tilt (0.0011799826 0.00056530592 -0.00014722083) triclinic box = (-7.4065748 -8.5529082 -5.3630214) to (7.4065748 8.5529082 5.3630214) with tilt (0.0011802765 0.00056530592 -0.00014722083) triclinic box = (-7.4065748 -8.5529082 -5.3630214) to (7.4065748 8.5529082 5.3630214) with tilt (0.0011802765 0.00056544672 -0.00014722083) triclinic box = (-7.4065748 -8.5529082 -5.3630214) to (7.4065748 8.5529082 5.3630214) with tilt (0.0011802765 0.00056544672 -0.00014725749) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29144782 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002254338 estimated relative force accuracy = 6.7888718e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.078238994 -3.8276368 -13110.275 -13164.22 -16036.699 -26.348999 -27.546434 2.0242869 -88.267402 -12938.835 -12992.075 -15826.991 -26.00444 -27.186217 1.9978158 Loop time of 1.212e-06 on 1 procs for 0 steps with 216 atoms 330.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.212e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4084190369345668259 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4084190369345668259 7.4084190369345668259 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4084190369345668259 7.4084190369345668259 y final -8.5550379502432463141 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4084190369345668259 7.4084190369345668259 y final -8.5550379502432463141 8.5550379502432463141 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4084190369345668259 7.4084190369345668259 y final -8.5550379502432463141 8.5550379502432463141 z final -5.3643567751218332873 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4084190369345668259 7.4084190369345668259 y final -8.5550379502432463141 8.5550379502432463141 z final -5.3643567751218332873 5.3643567751218332873 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4084190369345668259 7.4084190369345668259 y final -8.5550379502432463141 8.5550379502432463141 z final -5.3643567751218332873 5.3643567751218332873 xy final 0.0011805703641782072655 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4084190369345668259 7.4084190369345668259 y final -8.5550379502432463141 8.5550379502432463141 z final -5.3643567751218332873 5.3643567751218332873 xy final 0.0011805703641782072655 xz final 0.00056558752188731959212 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4084190369345668259 7.4084190369345668259 y final -8.5550379502432463141 8.5550379502432463141 z final -5.3643567751218332873 5.3643567751218332873 xy final 0.0011805703641782072655 xz final 0.00056558752188731959212 yz final -0.00014729416140110205397 remap Changing box ... triclinic box = (-7.408419 -8.5529082 -5.3630214) to (7.408419 8.5529082 5.3630214) with tilt (0.0011802765 0.00056544672 -0.00014725749) triclinic box = (-7.408419 -8.555038 -5.3630214) to (7.408419 8.555038 5.3630214) with tilt (0.0011802765 0.00056544672 -0.00014725749) triclinic box = (-7.408419 -8.555038 -5.3643568) to (7.408419 8.555038 5.3643568) with tilt (0.0011802765 0.00056544672 -0.00014725749) triclinic box = (-7.408419 -8.555038 -5.3643568) to (7.408419 8.555038 5.3643568) with tilt (0.0011805704 0.00056544672 -0.00014725749) triclinic box = (-7.408419 -8.555038 -5.3643568) to (7.408419 8.555038 5.3643568) with tilt (0.0011805704 0.00056558752 -0.00014725749) triclinic box = (-7.408419 -8.555038 -5.3643568) to (7.408419 8.555038 5.3643568) with tilt (0.0011805704 0.00056558752 -0.00014729416) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29143537 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022558796 estimated relative force accuracy = 6.7935143e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.083141738 -3.8275524 -13932.912 -13986.887 -16867.814 -26.362409 -27.573953 2.0365499 -88.265457 -13750.715 -13803.985 -16647.238 -26.017674 -27.213375 2.0099185 Loop time of 1.253e-06 on 1 procs for 0 steps with 216 atoms 319.2% 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 | | 1.253e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4102633035606384482 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4102633035606384482 7.4102633035606384482 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4102633035606384482 7.4102633035606384482 y final -8.5571676584708402657 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4102633035606384482 7.4102633035606384482 y final -8.5571676584708402657 8.5571676584708402657 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4102633035606384482 7.4102633035606384482 y final -8.5571676584708402657 8.5571676584708402657 z final -5.3656921888074489146 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4102633035606384482 7.4102633035606384482 y final -8.5571676584708402657 8.5571676584708402657 z final -5.3656921888074489146 5.3656921888074489146 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4102633035606384482 7.4102633035606384482 y final -8.5571676584708402657 8.5571676584708402657 z final -5.3656921888074489146 5.3656921888074489146 xy final 0.001180864257721691863 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4102633035606384482 7.4102633035606384482 y final -8.5571676584708402657 8.5571676584708402657 z final -5.3656921888074489146 5.3656921888074489146 xy final 0.001180864257721691863 xz final 0.00056572832037422198567 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4102633035606384482 7.4102633035606384482 y final -8.5571676584708402657 8.5571676584708402657 z final -5.3656921888074489146 5.3656921888074489146 xy final 0.001180864257721691863 xz final 0.00056572832037422198567 yz final -0.0001473308291037161977 remap Changing box ... triclinic box = (-7.4102633 -8.555038 -5.3643568) to (7.4102633 8.555038 5.3643568) with tilt (0.0011805704 0.00056558752 -0.00014729416) triclinic box = (-7.4102633 -8.5571677 -5.3643568) to (7.4102633 8.5571677 5.3643568) with tilt (0.0011805704 0.00056558752 -0.00014729416) triclinic box = (-7.4102633 -8.5571677 -5.3656922) to (7.4102633 8.5571677 5.3656922) with tilt (0.0011805704 0.00056558752 -0.00014729416) triclinic box = (-7.4102633 -8.5571677 -5.3656922) to (7.4102633 8.5571677 5.3656922) with tilt (0.0011808643 0.00056558752 -0.00014729416) triclinic box = (-7.4102633 -8.5571677 -5.3656922) to (7.4102633 8.5571677 5.3656922) with tilt (0.0011808643 0.00056572832 -0.00014729416) triclinic box = (-7.4102633 -8.5571677 -5.3656922) to (7.4102633 8.5571677 5.3656922) with tilt (0.0011808643 0.00056572832 -0.00014733083) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29142291 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002257422 estimated relative force accuracy = 6.7981594e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.088044975 -3.8274618 -14754.64 -14808.582 -17697.789 -26.331939 -27.554527 2.0258246 -88.263368 -14561.697 -14614.934 -17466.36 -25.987603 -27.194204 1.9993334 Loop time of 1.333e-06 on 1 procs for 0 steps with 216 atoms 300.1% 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 | | 1.333e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4121075701867118468 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4121075701867118468 7.4121075701867118468 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4121075701867118468 7.4121075701867118468 y final -8.5592973666984342174 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4121075701867118468 7.4121075701867118468 y final -8.5592973666984342174 8.5592973666984342174 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4121075701867118468 7.4121075701867118468 y final -8.5592973666984342174 8.5592973666984342174 z final -5.3670276024930663183 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4121075701867118468 7.4121075701867118468 y final -8.5592973666984342174 8.5592973666984342174 z final -5.3670276024930663183 5.3670276024930663183 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4121075701867118468 7.4121075701867118468 y final -8.5592973666984342174 8.5592973666984342174 z final -5.3670276024930663183 5.3670276024930663183 xy final 0.0011811581512651766774 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4121075701867118468 7.4121075701867118468 y final -8.5592973666984342174 8.5592973666984342174 z final -5.3670276024930663183 5.3670276024930663183 xy final 0.0011811581512651766774 xz final 0.00056586911886112459605 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4121075701867118468 7.4121075701867118468 y final -8.5592973666984342174 8.5592973666984342174 z final -5.3670276024930663183 5.3670276024930663183 xy final 0.0011811581512651766774 xz final 0.00056586911886112459605 yz final -0.00014736749680633036853 remap Changing box ... triclinic box = (-7.4121076 -8.5571677 -5.3656922) to (7.4121076 8.5571677 5.3656922) with tilt (0.0011808643 0.00056572832 -0.00014733083) triclinic box = (-7.4121076 -8.5592974 -5.3656922) to (7.4121076 8.5592974 5.3656922) with tilt (0.0011808643 0.00056572832 -0.00014733083) triclinic box = (-7.4121076 -8.5592974 -5.3670276) to (7.4121076 8.5592974 5.3670276) with tilt (0.0011808643 0.00056572832 -0.00014733083) triclinic box = (-7.4121076 -8.5592974 -5.3670276) to (7.4121076 8.5592974 5.3670276) with tilt (0.0011811582 0.00056572832 -0.00014733083) triclinic box = (-7.4121076 -8.5592974 -5.3670276) to (7.4121076 8.5592974 5.3670276) with tilt (0.0011811582 0.00056586912 -0.00014733083) triclinic box = (-7.4121076 -8.5592974 -5.3670276) to (7.4121076 8.5592974 5.3670276) with tilt (0.0011811582 0.00056586912 -0.0001473675) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29141046 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022589654 estimated relative force accuracy = 6.8028072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.092949127 -3.8273663 -15575.414 -15629.41 -18527.05 -26.368389 -27.594092 2.0387624 -88.261164 -15371.739 -15425.028 -18284.777 -26.023577 -27.233252 2.012102 Loop time of 1.052e-06 on 1 procs for 0 steps with 216 atoms 285.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97164 ave 97164 max 97164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97164 Ave neighs/atom = 449.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4139518368127834691 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4139518368127834691 7.4139518368127834691 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4139518368127834691 7.4139518368127834691 y final -8.5614270749260263926 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4139518368127834691 7.4139518368127834691 y final -8.5614270749260263926 8.5614270749260263926 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4139518368127834691 7.4139518368127834691 y final -8.5614270749260263926 8.5614270749260263926 z final -5.3683630161786819457 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4139518368127834691 7.4139518368127834691 y final -8.5614270749260263926 8.5614270749260263926 z final -5.3683630161786819457 5.3683630161786819457 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4139518368127834691 7.4139518368127834691 y final -8.5614270749260263926 8.5614270749260263926 z final -5.3683630161786819457 5.3683630161786819457 xy final 0.0011814520448086612749 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4139518368127834691 7.4139518368127834691 y final -8.5614270749260263926 8.5614270749260263926 z final -5.3683630161786819457 5.3683630161786819457 xy final 0.0011814520448086612749 xz final 0.00056600991734802698959 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4139518368127834691 7.4139518368127834691 y final -8.5614270749260263926 8.5614270749260263926 z final -5.3683630161786819457 5.3683630161786819457 xy final 0.0011814520448086612749 xz final 0.00056600991734802698959 yz final -0.00014740416450894451225 remap Changing box ... triclinic box = (-7.4139518 -8.5592974 -5.3670276) to (7.4139518 8.5592974 5.3670276) with tilt (0.0011811582 0.00056586912 -0.0001473675) triclinic box = (-7.4139518 -8.5614271 -5.3670276) to (7.4139518 8.5614271 5.3670276) with tilt (0.0011811582 0.00056586912 -0.0001473675) triclinic box = (-7.4139518 -8.5614271 -5.368363) to (7.4139518 8.5614271 5.368363) with tilt (0.0011811582 0.00056586912 -0.0001473675) triclinic box = (-7.4139518 -8.5614271 -5.368363) to (7.4139518 8.5614271 5.368363) with tilt (0.001181452 0.00056586912 -0.0001473675) triclinic box = (-7.4139518 -8.5614271 -5.368363) to (7.4139518 8.5614271 5.368363) with tilt (0.001181452 0.00056600992 -0.0001473675) triclinic box = (-7.4139518 -8.5614271 -5.368363) to (7.4139518 8.5614271 5.368363) with tilt (0.001181452 0.00056600992 -0.00014740416) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291398 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022605096 estimated relative force accuracy = 6.8074576e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.09785321 -3.8272679 -16395.68 -16449.711 -19355.723 -26.38039 -27.611372 2.0468861 -88.258895 -16181.278 -16234.603 -19102.613 -26.035421 -27.250305 2.0201195 Loop time of 1.062e-06 on 1 procs for 0 steps with 216 atoms 282.5% 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 | | 1.062e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97056 ave 97056 max 97056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97056 Ave neighs/atom = 449.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 49.176598090363718541 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 -7.3752222376652554203 $(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 -7.3752222376652554203 7.3752222376652554203 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 -7.3752222376652554203 7.3752222376652554203 y final -8.5167032021465622904 $(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 -7.3752222376652554203 7.3752222376652554203 y final -8.5167032021465622904 8.5167032021465622904 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 -7.3752222376652554203 7.3752222376652554203 y final -8.5167032021465622904 8.5167032021465622904 z final -5.3403193287807342315 $(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 -7.3752222376652554203 7.3752222376652554203 y final -8.5167032021465622904 8.5167032021465622904 z final -5.3403193287807342315 5.3403193287807342315 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 -7.3752222376652554203 7.3752222376652554203 y final -8.5167032021465622904 8.5167032021465622904 z final -5.3403193287807342315 5.3403193287807342315 xy final 0.0011752802803954816909 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3752222376652554203 7.3752222376652554203 y final -8.5167032021465622904 8.5167032021465622904 z final -5.3403193287807342315 5.3403193287807342315 xy final 0.0011752802803954816909 xz final 0.00056305314912307466522 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3752222376652554203 7.3752222376652554203 y final -8.5167032021465622904 8.5167032021465622904 z final -5.3403193287807342315 5.3403193287807342315 xy final 0.0011752802803954816909 xz final 0.00056305314912307466522 yz final -0.00014663414275404706034 remap Changing box ... triclinic box = (-7.3752222 -8.5614271 -5.368363) to (7.3752222 8.5614271 5.368363) with tilt (0.001181452 0.00056600992 -0.00014740416) triclinic box = (-7.3752222 -8.5167032 -5.368363) to (7.3752222 8.5167032 5.368363) with tilt (0.001181452 0.00056600992 -0.00014740416) triclinic box = (-7.3752222 -8.5167032 -5.3403193) to (7.3752222 8.5167032 5.3403193) with tilt (0.001181452 0.00056600992 -0.00014740416) triclinic box = (-7.3752222 -8.5167032 -5.3403193) to (7.3752222 8.5167032 5.3403193) with tilt (0.0011752803 0.00056600992 -0.00014740416) triclinic box = (-7.3752222 -8.5167032 -5.3403193) to (7.3752222 8.5167032 5.3403193) with tilt (0.0011752803 0.00056305315 -0.00014740416) triclinic box = (-7.3752222 -8.5167032 -5.3403193) to (7.3752222 8.5167032 5.3403193) with tilt (0.0011752803 0.00056305315 -0.00014663414) # 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) = 0.29165974 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002228266 estimated relative force accuracy = 6.710357e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.91 | 15.91 | 15.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0 -3.8283591 992.95846 939.23702 -1782.7109 -26.287506 -27.30978 1.9569109 -88.28406 979.97381 926.95486 -1759.3989 -25.943752 -26.952657 1.9313209 253 0 -3.8283705 119.21345 115.67246 -224.01352 -9.7678461 -0.76853689 -0.20756075 -88.284322 117.65452 114.15984 -221.08415 -9.6401146 -0.75848694 -0.20484654 Loop time of 0.495578 on 1 procs for 12 steps with 216 atoms 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.2840596798599 -88.2843221349623 -88.2843221349623 Force two-norm initial, final = 86.722158 10.723992 Force max component initial, final = 68.866031 8.6703741 Final line search alpha, max atom move = 2.2526421e-08 1.953125e-07 Iterations, force evaluations = 12 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20178 | 0.20178 | 0.20178 | 0.0 | 40.72 Bond | 0.015916 | 0.015916 | 0.015916 | 0.0 | 3.21 Kspace | 0.1189 | 0.1189 | 0.1189 | 0.0 | 23.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014848 | 0.0014848 | 0.0014848 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.3015e-05 | 9.3015e-05 | 9.3015e-05 | 0.0 | 0.02 Other | | 0.1574 | | | 31.76 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166143 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022278827 estimated relative force accuracy = 6.7092026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 253 0.018152951 -3.8283705 117.23268 113.59168 -224.26427 -9.8233004 -0.74456771 -0.22801581 -88.284322 115.69966 112.10627 -221.33162 -9.6948438 -0.7348312 -0.22503411 311 0.00059864163 -3.8283743 3.3899235 -26.477396 -1003.0146 -20.76451 -14.916466 3.5754919 -88.28441 3.3455944 -26.131159 -989.89843 -20.492978 -14.721407 3.5287362 Loop time of 0.457064 on 1 procs for 58 steps with 216 atoms 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.2843221385318 -88.2844096949234 -88.2844102481842 Force two-norm initial, final = 5.7070933 0.19197404 Force max component initial, final = 0.41861701 0.013805004 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 58 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27815 | 0.27815 | 0.27815 | 0.0 | 60.85 Bond | 0.024768 | 0.024768 | 0.024768 | 0.0 | 5.42 Kspace | 0.13741 | 0.13741 | 0.13741 | 0.0 | 30.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015764 | 0.015764 | 0.015764 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009789 | | | 0.21 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 4 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.3788342237320394545 variable xhi_orig string $(xhi) variable xhi_orig string 7.3788342237320394545 variable ylo_orig string $(ylo) variable ylo_orig string -8.5206761583560997053 variable yhi_orig string $(yhi) variable yhi_orig string 8.5206761583560997053 variable zlo_orig string $(zlo) variable zlo_orig string -5.3354921807624569041 variable zhi_orig string $(zhi) variable zhi_orig string 5.3354921807624569041 variable xy_orig string $(xy) variable xy_orig string 0.00094177222307358348513 variable xz_orig string $(xz) variable xz_orig string 0.00035322473826845588157 variable yz_orig string $(yz) variable yz_orig string -0.00014510479780369578591 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 -7.3419400526133795637 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3419400526133795637 7.3419400526133795637 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3419400526133795637 7.3419400526133795637 y final -8.4780727775643196509 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3419400526133795637 7.3419400526133795637 y final -8.4780727775643196509 8.4780727775643196509 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3419400526133795637 7.3419400526133795637 y final -8.4780727775643196509 8.4780727775643196509 z final -5.3088147198586446152 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3419400526133795637 7.3419400526133795637 y final -8.4780727775643196509 8.4780727775643196509 z final -5.3088147198586446152 5.3088147198586446152 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3419400526133795637 7.3419400526133795637 y final -8.4780727775643196509 8.4780727775643196509 z final -5.3088147198586446152 5.3088147198586446152 xy final 0.00093706336195821559373 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3419400526133795637 7.3419400526133795637 y final -8.4780727775643196509 8.4780727775643196509 z final -5.3088147198586446152 5.3088147198586446152 xy final 0.00093706336195821559373 xz final 0.00035145861457711361463 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3419400526133795637 7.3419400526133795637 y final -8.4780727775643196509 8.4780727775643196509 z final -5.3088147198586446152 5.3088147198586446152 xy final 0.00093706336195821559373 xz final 0.00035145861457711361463 yz final -0.00014437927381467729289 remap Changing box ... triclinic box = (-7.3419401 -8.5206762 -5.3354922) to (7.3419401 8.5206762 5.3354922) with tilt (0.00094177222 0.00035322474 -0.0001451048) triclinic box = (-7.3419401 -8.4780728 -5.3354922) to (7.3419401 8.4780728 5.3354922) with tilt (0.00094177222 0.00035322474 -0.0001451048) triclinic box = (-7.3419401 -8.4780728 -5.3088147) to (7.3419401 8.4780728 5.3088147) with tilt (0.00094177222 0.00035322474 -0.0001451048) triclinic box = (-7.3419401 -8.4780728 -5.3088147) to (7.3419401 8.4780728 5.3088147) with tilt (0.00093706336 0.00035322474 -0.0001451048) triclinic box = (-7.3419401 -8.4780728 -5.3088147) to (7.3419401 8.4780728 5.3088147) with tilt (0.00093706336 0.00035145861 -0.0001451048) triclinic box = (-7.3419401 -8.4780728 -5.3088147) to (7.3419401 8.4780728 5.3088147) with tilt (0.00093706336 0.00035145861 -0.00014437927) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191104 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00021975485 estimated relative force accuracy = 6.617852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.098168477 -3.8274729 16908.484 16878.621 16064.43 -20.54181 -14.277444 3.6594826 -88.263622 16687.376 16657.904 15854.36 -20.27319 -14.090742 3.6116285 Loop time of 1.894e-06 on 1 procs for 0 steps with 216 atoms 264.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.894e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102600 ave 102600 max 102600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102600 Ave neighs/atom = 475 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16399.880003670052247 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 -7.3437847611693118921 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3437847611693118921 7.3437847611693118921 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3437847611693118921 7.3437847611693118921 y final -8.4802029466039083871 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3437847611693118921 7.3437847611693118921 y final -8.4802029466039083871 8.4802029466039083871 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3437847611693118921 7.3437847611693118921 y final -8.4802029466039083871 8.4802029466039083871 z final -5.3101485929038352296 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3437847611693118921 7.3437847611693118921 y final -8.4802029466039083871 8.4802029466039083871 z final -5.3101485929038352296 5.3101485929038352296 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3437847611693118921 7.3437847611693118921 y final -8.4802029466039083871 8.4802029466039083871 z final -5.3101485929038352296 5.3101485929038352296 xy final 0.00093729880501398389614 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3437847611693118921 7.3437847611693118921 y final -8.4802029466039083871 8.4802029466039083871 z final -5.3101485929038352296 5.3101485929038352296 xy final 0.00093729880501398389614 xz final 0.00035154692076168071171 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3437847611693118921 7.3437847611693118921 y final -8.4802029466039083871 8.4802029466039083871 z final -5.3101485929038352296 5.3101485929038352296 xy final 0.00093729880501398389614 xz final 0.00035154692076168071171 yz final -0.00014441555001412821483 remap Changing box ... triclinic box = (-7.3437848 -8.4780728 -5.3088147) to (7.3437848 8.4780728 5.3088147) with tilt (0.00093706336 0.00035145861 -0.00014437927) triclinic box = (-7.3437848 -8.4802029 -5.3088147) to (7.3437848 8.4802029 5.3088147) with tilt (0.00093706336 0.00035145861 -0.00014437927) triclinic box = (-7.3437848 -8.4802029 -5.3101486) to (7.3437848 8.4802029 5.3101486) with tilt (0.00093706336 0.00035145861 -0.00014437927) triclinic box = (-7.3437848 -8.4802029 -5.3101486) to (7.3437848 8.4802029 5.3101486) with tilt (0.00093729881 0.00035145861 -0.00014437927) triclinic box = (-7.3437848 -8.4802029 -5.3101486) to (7.3437848 8.4802029 5.3101486) with tilt (0.00093729881 0.00035154692 -0.00014437927) triclinic box = (-7.3437848 -8.4802029 -5.3101486) to (7.3437848 8.4802029 5.3101486) with tilt (0.00093729881 0.00035154692 -0.00014441555) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189855 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00021990568 estimated relative force accuracy = 6.6223943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.093276866 -3.8275611 16055.475 16025.716 15205.275 -20.707503 -14.746482 3.4994061 -88.265657 15845.522 15816.152 15006.44 -20.436716 -14.553646 3.4536453 Loop time of 1.563e-06 on 1 procs for 0 steps with 216 atoms 319.9% 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 | | 1.563e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102004 ave 102004 max 102004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102004 Ave neighs/atom = 472.24074 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15556.03783571112217 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 -7.3456294697252459969 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3456294697252459969 7.3456294697252459969 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3456294697252459969 7.3456294697252459969 y final -8.4823331156434971234 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3456294697252459969 7.3456294697252459969 y final -8.4823331156434971234 8.4823331156434971234 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3456294697252459969 7.3456294697252459969 y final -8.4823331156434971234 8.4823331156434971234 z final -5.3114824659490258441 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3456294697252459969 7.3456294697252459969 y final -8.4823331156434971234 8.4823331156434971234 z final -5.3114824659490258441 5.3114824659490258441 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3456294697252459969 7.3456294697252459969 y final -8.4823331156434971234 8.4823331156434971234 z final -5.3114824659490258441 5.3114824659490258441 xy final 0.00093753424806975241539 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3456294697252459969 7.3456294697252459969 y final -8.4823331156434971234 8.4823331156434971234 z final -5.3114824659490258441 5.3114824659490258441 xy final 0.00093753424806975241539 xz final 0.00035163522694624786301 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3456294697252459969 7.3456294697252459969 y final -8.4823331156434971234 8.4823331156434971234 z final -5.3114824659490258441 5.3114824659490258441 xy final 0.00093753424806975241539 xz final 0.00035163522694624786301 yz final -0.00014445182621357916387 remap Changing box ... triclinic box = (-7.3456295 -8.4802029 -5.3101486) to (7.3456295 8.4802029 5.3101486) with tilt (0.00093729881 0.00035154692 -0.00014441555) triclinic box = (-7.3456295 -8.4823331 -5.3101486) to (7.3456295 8.4823331 5.3101486) with tilt (0.00093729881 0.00035154692 -0.00014441555) triclinic box = (-7.3456295 -8.4823331 -5.3114825) to (7.3456295 8.4823331 5.3114825) with tilt (0.00093729881 0.00035154692 -0.00014441555) triclinic box = (-7.3456295 -8.4823331 -5.3114825) to (7.3456295 8.4823331 5.3114825) with tilt (0.00093753425 0.00035154692 -0.00014441555) triclinic box = (-7.3456295 -8.4823331 -5.3114825) to (7.3456295 8.4823331 5.3114825) with tilt (0.00093753425 0.00035163523 -0.00014441555) triclinic box = (-7.3456295 -8.4823331 -5.3114825) to (7.3456295 8.4823331 5.3114825) with tilt (0.00093753425 0.00035163523 -0.00014445183) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188606 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002200566 estimated relative force accuracy = 6.6269393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.088384031 -3.8276491 15202.641 15172.889 14344.002 -20.703508 -14.749813 3.5016639 -88.267685 15003.84 14974.477 14156.429 -20.432774 -14.556934 3.4558736 Loop time of 1.563e-06 on 1 procs for 0 steps with 216 atoms 319.9% 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 | | 1.563e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99792 ave 99792 max 99792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99792 Ave neighs/atom = 462 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14711.582244894172618 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 -7.3474741782811783253 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3474741782811783253 7.3474741782811783253 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3474741782811783253 7.3474741782811783253 y final -8.4844632846830858597 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3474741782811783253 7.3474741782811783253 y final -8.4844632846830858597 8.4844632846830858597 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3474741782811783253 7.3474741782811783253 y final -8.4844632846830858597 8.4844632846830858597 z final -5.3128163389942164585 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3474741782811783253 7.3474741782811783253 y final -8.4844632846830858597 8.4844632846830858597 z final -5.3128163389942164585 5.3128163389942164585 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3474741782811783253 7.3474741782811783253 y final -8.4844632846830858597 8.4844632846830858597 z final -5.3128163389942164585 5.3128163389942164585 xy final 0.00093776969112552082623 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3474741782811783253 7.3474741782811783253 y final -8.4844632846830858597 8.4844632846830858597 z final -5.3128163389942164585 5.3128163389942164585 xy final 0.00093776969112552082623 xz final 0.00035172353313081496009 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3474741782811783253 7.3474741782811783253 y final -8.4844632846830858597 8.4844632846830858597 z final -5.3128163389942164585 5.3128163389942164585 xy final 0.00093776969112552082623 xz final 0.00035172353313081496009 yz final -0.00014448810241303008581 remap Changing box ... triclinic box = (-7.3474742 -8.4823331 -5.3114825) to (7.3474742 8.4823331 5.3114825) with tilt (0.00093753425 0.00035163523 -0.00014445183) triclinic box = (-7.3474742 -8.4844633 -5.3114825) to (7.3474742 8.4844633 5.3114825) with tilt (0.00093753425 0.00035163523 -0.00014445183) triclinic box = (-7.3474742 -8.4844633 -5.3128163) to (7.3474742 8.4844633 5.3128163) with tilt (0.00093753425 0.00035163523 -0.00014445183) triclinic box = (-7.3474742 -8.4844633 -5.3128163) to (7.3474742 8.4844633 5.3128163) with tilt (0.00093776969 0.00035163523 -0.00014445183) triclinic box = (-7.3474742 -8.4844633 -5.3128163) to (7.3474742 8.4844633 5.3128163) with tilt (0.00093776969 0.00035172353 -0.00014445183) triclinic box = (-7.3474742 -8.4844633 -5.3128163) to (7.3474742 8.4844633 5.3128163) with tilt (0.00093776969 0.00035172353 -0.0001444881) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187357 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022020761 estimated relative force accuracy = 6.6314869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.083490444 -3.8277316 14350.663 14320.879 13483.709 -20.726078 -14.758848 3.5038685 -88.269588 14163.003 14133.609 13307.386 -20.455049 -14.56585 3.4580493 Loop time of 1.833e-06 on 1 procs for 0 steps with 216 atoms 218.2% 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 | | 1.833e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13867.999538860372922 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 -7.3493188868371115419 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3493188868371115419 7.3493188868371115419 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3493188868371115419 7.3493188868371115419 y final -8.486593453722674596 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3493188868371115419 7.3493188868371115419 y final -8.486593453722674596 8.486593453722674596 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3493188868371115419 7.3493188868371115419 y final -8.486593453722674596 8.486593453722674596 z final -5.314150212039407073 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3493188868371115419 7.3493188868371115419 y final -8.486593453722674596 8.486593453722674596 z final -5.314150212039407073 5.314150212039407073 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3493188868371115419 7.3493188868371115419 y final -8.486593453722674596 8.486593453722674596 z final -5.314150212039407073 5.314150212039407073 xy final 0.00093800513418128912864 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3493188868371115419 7.3493188868371115419 y final -8.486593453722674596 8.486593453722674596 z final -5.314150212039407073 5.314150212039407073 xy final 0.00093800513418128912864 xz final 0.00035181183931538205717 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3493188868371115419 7.3493188868371115419 y final -8.486593453722674596 8.486593453722674596 z final -5.314150212039407073 5.314150212039407073 xy final 0.00093800513418128912864 xz final 0.00035181183931538205717 yz final -0.00014452437861248100775 remap Changing box ... triclinic box = (-7.3493189 -8.4844633 -5.3128163) to (7.3493189 8.4844633 5.3128163) with tilt (0.00093776969 0.00035172353 -0.0001444881) triclinic box = (-7.3493189 -8.4865935 -5.3128163) to (7.3493189 8.4865935 5.3128163) with tilt (0.00093776969 0.00035172353 -0.0001444881) triclinic box = (-7.3493189 -8.4865935 -5.3141502) to (7.3493189 8.4865935 5.3141502) with tilt (0.00093776969 0.00035172353 -0.0001444881) triclinic box = (-7.3493189 -8.4865935 -5.3141502) to (7.3493189 8.4865935 5.3141502) with tilt (0.00093800513 0.00035172353 -0.0001444881) triclinic box = (-7.3493189 -8.4865935 -5.3141502) to (7.3493189 8.4865935 5.3141502) with tilt (0.00093800513 0.00035181184 -0.0001444881) triclinic box = (-7.3493189 -8.4865935 -5.3141502) to (7.3493189 8.4865935 5.3141502) with tilt (0.00093800513 0.00035181184 -0.00014452438) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186108 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022035871 estimated relative force accuracy = 6.6360372e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.078595061 -3.8278051 13501.36 13471.574 12625.356 -20.725369 -14.772985 3.5094179 -88.271284 13324.806 13295.41 12460.257 -20.454349 -14.579803 3.4635261 Loop time of 1.513e-06 on 1 procs for 0 steps with 216 atoms 264.4% 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 | | 1.513e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13026.824631706871514 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 -7.3511635953930438703 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3511635953930438703 7.3511635953930438703 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3511635953930438703 7.3511635953930438703 y final -8.4887236227622633322 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3511635953930438703 7.3511635953930438703 y final -8.4887236227622633322 8.4887236227622633322 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3511635953930438703 7.3511635953930438703 y final -8.4887236227622633322 8.4887236227622633322 z final -5.3154840850845976874 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3511635953930438703 7.3511635953930438703 y final -8.4887236227622633322 8.4887236227622633322 z final -5.3154840850845976874 5.3154840850845976874 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3511635953930438703 7.3511635953930438703 y final -8.4887236227622633322 8.4887236227622633322 z final -5.3154840850845976874 5.3154840850845976874 xy final 0.00093824057723705753947 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3511635953930438703 7.3511635953930438703 y final -8.4887236227622633322 8.4887236227622633322 z final -5.3154840850845976874 5.3154840850845976874 xy final 0.00093824057723705753947 xz final 0.00035190014549994915426 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3511635953930438703 7.3511635953930438703 y final -8.4887236227622633322 8.4887236227622633322 z final -5.3154840850845976874 5.3154840850845976874 xy final 0.00093824057723705753947 xz final 0.00035190014549994915426 yz final -0.00014456065481193192969 remap Changing box ... triclinic box = (-7.3511636 -8.4865935 -5.3141502) to (7.3511636 8.4865935 5.3141502) with tilt (0.00093800513 0.00035181184 -0.00014452438) triclinic box = (-7.3511636 -8.4887236 -5.3141502) to (7.3511636 8.4887236 5.3141502) with tilt (0.00093800513 0.00035181184 -0.00014452438) triclinic box = (-7.3511636 -8.4887236 -5.3154841) to (7.3511636 8.4887236 5.3154841) with tilt (0.00093800513 0.00035181184 -0.00014452438) triclinic box = (-7.3511636 -8.4887236 -5.3154841) to (7.3511636 8.4887236 5.3154841) with tilt (0.00093824058 0.00035181184 -0.00014452438) triclinic box = (-7.3511636 -8.4887236 -5.3154841) to (7.3511636 8.4887236 5.3154841) with tilt (0.00093824058 0.00035190015 -0.00014452438) triclinic box = (-7.3511636 -8.4887236 -5.3154841) to (7.3511636 8.4887236 5.3154841) with tilt (0.00093824058 0.00035190015 -0.00014456065) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2918486 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002205099 estimated relative force accuracy = 6.6405901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.073701324 -3.8278791 12650.972 12621.181 11766.714 -20.727051 -14.790006 3.5208932 -88.272989 12485.539 12456.137 11612.844 -20.456009 -14.596601 3.4748514 Loop time of 1.573e-06 on 1 procs for 0 steps with 216 atoms 445.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.573e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12184.839881934434743 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 -7.353008303948977975 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.353008303948977975 7.353008303948977975 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.353008303948977975 7.353008303948977975 y final -8.4908537918018538448 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.353008303948977975 7.353008303948977975 y final -8.4908537918018538448 8.4908537918018538448 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.353008303948977975 7.353008303948977975 y final -8.4908537918018538448 8.4908537918018538448 z final -5.3168179581297883018 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.353008303948977975 7.353008303948977975 y final -8.4908537918018538448 8.4908537918018538448 z final -5.3168179581297883018 5.3168179581297883018 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.353008303948977975 7.353008303948977975 y final -8.4908537918018538448 8.4908537918018538448 z final -5.3168179581297883018 5.3168179581297883018 xy final 0.00093847602029282595031 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.353008303948977975 7.353008303948977975 y final -8.4908537918018538448 8.4908537918018538448 z final -5.3168179581297883018 5.3168179581297883018 xy final 0.00093847602029282595031 xz final 0.00035198845168451630555 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.353008303948977975 7.353008303948977975 y final -8.4908537918018538448 8.4908537918018538448 z final -5.3168179581297883018 5.3168179581297883018 xy final 0.00093847602029282595031 xz final 0.00035198845168451630555 yz final -0.00014459693101138285164 remap Changing box ... triclinic box = (-7.3530083 -8.4887236 -5.3154841) to (7.3530083 8.4887236 5.3154841) with tilt (0.00093824058 0.00035190015 -0.00014456065) triclinic box = (-7.3530083 -8.4908538 -5.3154841) to (7.3530083 8.4908538 5.3154841) with tilt (0.00093824058 0.00035190015 -0.00014456065) triclinic box = (-7.3530083 -8.4908538 -5.316818) to (7.3530083 8.4908538 5.316818) with tilt (0.00093824058 0.00035190015 -0.00014456065) triclinic box = (-7.3530083 -8.4908538 -5.316818) to (7.3530083 8.4908538 5.316818) with tilt (0.00093847602 0.00035190015 -0.00014456065) triclinic box = (-7.3530083 -8.4908538 -5.316818) to (7.3530083 8.4908538 5.316818) with tilt (0.00093847602 0.00035198845 -0.00014456065) triclinic box = (-7.3530083 -8.4908538 -5.316818) to (7.3530083 8.4908538 5.316818) with tilt (0.00093847602 0.00035198845 -0.00014459693) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183611 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022066117 estimated relative force accuracy = 6.6451457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.06880565 -3.8279449 11802.174 11772.388 10909.132 -20.722077 -14.784698 3.5143017 -88.274507 11647.84 11618.443 10766.476 -20.451099 -14.591363 3.4683461 Loop time of 1.944e-06 on 1 procs for 0 steps with 216 atoms 308.6% 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 | | 1.944e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11344.25305272526748 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 -7.3548530125049103034 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3548530125049103034 7.3548530125049103034 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3548530125049103034 7.3548530125049103034 y final -8.4929839608414425811 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3548530125049103034 7.3548530125049103034 y final -8.4929839608414425811 8.4929839608414425811 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3548530125049103034 7.3548530125049103034 y final -8.4929839608414425811 8.4929839608414425811 z final -5.3181518311749789163 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3548530125049103034 7.3548530125049103034 y final -8.4929839608414425811 8.4929839608414425811 z final -5.3181518311749789163 5.3181518311749789163 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3548530125049103034 7.3548530125049103034 y final -8.4929839608414425811 8.4929839608414425811 z final -5.3181518311749789163 5.3181518311749789163 xy final 0.00093871146334859436114 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3548530125049103034 7.3548530125049103034 y final -8.4929839608414425811 8.4929839608414425811 z final -5.3181518311749789163 5.3181518311749789163 xy final 0.00093871146334859436114 xz final 0.00035207675786908340263 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3548530125049103034 7.3548530125049103034 y final -8.4929839608414425811 8.4929839608414425811 z final -5.3181518311749789163 5.3181518311749789163 xy final 0.00093871146334859436114 xz final 0.00035207675786908340263 yz final -0.00014463320721083377358 remap Changing box ... triclinic box = (-7.354853 -8.4908538 -5.316818) to (7.354853 8.4908538 5.316818) with tilt (0.00093847602 0.00035198845 -0.00014459693) triclinic box = (-7.354853 -8.492984 -5.316818) to (7.354853 8.492984 5.316818) with tilt (0.00093847602 0.00035198845 -0.00014459693) triclinic box = (-7.354853 -8.492984 -5.3181518) to (7.354853 8.492984 5.3181518) with tilt (0.00093847602 0.00035198845 -0.00014459693) triclinic box = (-7.354853 -8.492984 -5.3181518) to (7.354853 8.492984 5.3181518) with tilt (0.00093871146 0.00035198845 -0.00014459693) triclinic box = (-7.354853 -8.492984 -5.3181518) to (7.354853 8.492984 5.3181518) with tilt (0.00093871146 0.00035207676 -0.00014459693) triclinic box = (-7.354853 -8.492984 -5.3181518) to (7.354853 8.492984 5.3181518) with tilt (0.00093871146 0.00035207676 -0.00014463321) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182363 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022081254 estimated relative force accuracy = 6.649704e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.063911111 -3.8280089 10953.508 10923.704 10052.141 -20.736897 -14.792947 3.5205193 -88.275983 10810.272 10780.857 9920.6922 -20.465726 -14.599503 3.4744824 Loop time of 1.533e-06 on 1 procs for 0 steps with 216 atoms 260.9% 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 | | 1.533e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10503.940290677301164 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 -7.35669772106084352 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.35669772106084352 7.35669772106084352 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.35669772106084352 7.35669772106084352 y final -8.4951141298810313174 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.35669772106084352 7.35669772106084352 y final -8.4951141298810313174 8.4951141298810313174 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.35669772106084352 7.35669772106084352 y final -8.4951141298810313174 8.4951141298810313174 z final -5.3194857042201695307 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.35669772106084352 7.35669772106084352 y final -8.4951141298810313174 8.4951141298810313174 z final -5.3194857042201695307 5.3194857042201695307 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.35669772106084352 7.35669772106084352 y final -8.4951141298810313174 8.4951141298810313174 z final -5.3194857042201695307 5.3194857042201695307 xy final 0.00093894690640436277197 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.35669772106084352 7.35669772106084352 y final -8.4951141298810313174 8.4951141298810313174 z final -5.3194857042201695307 5.3194857042201695307 xy final 0.00093894690640436277197 xz final 0.00035216506405365049972 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.35669772106084352 7.35669772106084352 y final -8.4951141298810313174 8.4951141298810313174 z final -5.3194857042201695307 5.3194857042201695307 xy final 0.00093894690640436277197 xz final 0.00035216506405365049972 yz final -0.00014466948341028469552 remap Changing box ... triclinic box = (-7.3566977 -8.492984 -5.3181518) to (7.3566977 8.492984 5.3181518) with tilt (0.00093871146 0.00035207676 -0.00014463321) triclinic box = (-7.3566977 -8.4951141 -5.3181518) to (7.3566977 8.4951141 5.3181518) with tilt (0.00093871146 0.00035207676 -0.00014463321) triclinic box = (-7.3566977 -8.4951141 -5.3194857) to (7.3566977 8.4951141 5.3194857) with tilt (0.00093871146 0.00035207676 -0.00014463321) triclinic box = (-7.3566977 -8.4951141 -5.3194857) to (7.3566977 8.4951141 5.3194857) with tilt (0.00093894691 0.00035207676 -0.00014463321) triclinic box = (-7.3566977 -8.4951141 -5.3194857) to (7.3566977 8.4951141 5.3194857) with tilt (0.00093894691 0.00035216506 -0.00014463321) triclinic box = (-7.3566977 -8.4951141 -5.3194857) to (7.3566977 8.4951141 5.3194857) with tilt (0.00093894691 0.00035216506 -0.00014466948) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181115 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022096399 estimated relative force accuracy = 6.6542649e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.059014636 -3.8280651 10105.816 10076.002 9198.8971 -20.773003 -14.351657 3.4278228 -88.277278 9973.665 9944.2404 9078.6055 -20.50136 -14.163984 3.3829981 Loop time of 1.522e-06 on 1 procs for 0 steps with 216 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 | | 1.522e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99504 ave 99504 max 99504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99504 Ave neighs/atom = 460.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9665.5036488388195721 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 -7.3585424296167758484 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3585424296167758484 7.3585424296167758484 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3585424296167758484 7.3585424296167758484 y final -8.4972442989206200537 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3585424296167758484 7.3585424296167758484 y final -8.4972442989206200537 8.4972442989206200537 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3585424296167758484 7.3585424296167758484 y final -8.4972442989206200537 8.4972442989206200537 z final -5.3208195772653601452 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3585424296167758484 7.3585424296167758484 y final -8.4972442989206200537 8.4972442989206200537 z final -5.3208195772653601452 5.3208195772653601452 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3585424296167758484 7.3585424296167758484 y final -8.4972442989206200537 8.4972442989206200537 z final -5.3208195772653601452 5.3208195772653601452 xy final 0.00093918234946013107439 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3585424296167758484 7.3585424296167758484 y final -8.4972442989206200537 8.4972442989206200537 z final -5.3208195772653601452 5.3208195772653601452 xy final 0.00093918234946013107439 xz final 0.0003522533702382175968 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3585424296167758484 7.3585424296167758484 y final -8.4972442989206200537 8.4972442989206200537 z final -5.3208195772653601452 5.3208195772653601452 xy final 0.00093918234946013107439 xz final 0.0003522533702382175968 yz final -0.00014470575960973561746 remap Changing box ... triclinic box = (-7.3585424 -8.4951141 -5.3194857) to (7.3585424 8.4951141 5.3194857) with tilt (0.00093894691 0.00035216506 -0.00014466948) triclinic box = (-7.3585424 -8.4972443 -5.3194857) to (7.3585424 8.4972443 5.3194857) with tilt (0.00093894691 0.00035216506 -0.00014466948) triclinic box = (-7.3585424 -8.4972443 -5.3208196) to (7.3585424 8.4972443 5.3208196) with tilt (0.00093894691 0.00035216506 -0.00014466948) triclinic box = (-7.3585424 -8.4972443 -5.3208196) to (7.3585424 8.4972443 5.3208196) with tilt (0.00093918235 0.00035216506 -0.00014466948) triclinic box = (-7.3585424 -8.4972443 -5.3208196) to (7.3585424 8.4972443 5.3208196) with tilt (0.00093918235 0.00035225337 -0.00014466948) triclinic box = (-7.3585424 -8.4972443 -5.3208196) to (7.3585424 8.4972443 5.3208196) with tilt (0.00093918235 0.00035225337 -0.00014470576) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179866 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022111553 estimated relative force accuracy = 6.6588284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.05412145 -3.8281151 9259.3663 9229.7602 8345.783 -20.562092 -14.737154 3.4864896 -88.278433 9138.2841 9109.0651 8236.6474 -20.293207 -14.54444 3.4408977 Loop time of 1.572e-06 on 1 procs for 0 steps with 216 atoms 381.7% 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 | | 1.572e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99360 ave 99360 max 99360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99360 Ave neighs/atom = 460 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8827.9988750923221232 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 -7.3603871381727099532 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3603871381727099532 7.3603871381727099532 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3603871381727099532 7.3603871381727099532 y final -8.4993744679602105663 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3603871381727099532 7.3603871381727099532 y final -8.4993744679602105663 8.4993744679602105663 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3603871381727099532 7.3603871381727099532 y final -8.4993744679602105663 8.4993744679602105663 z final -5.3221534503105507596 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3603871381727099532 7.3603871381727099532 y final -8.4993744679602105663 8.4993744679602105663 z final -5.3221534503105507596 5.3221534503105507596 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3603871381727099532 7.3603871381727099532 y final -8.4993744679602105663 8.4993744679602105663 z final -5.3221534503105507596 5.3221534503105507596 xy final 0.00093941779251589959364 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3603871381727099532 7.3603871381727099532 y final -8.4993744679602105663 8.4993744679602105663 z final -5.3221534503105507596 5.3221534503105507596 xy final 0.00093941779251589959364 xz final 0.0003523416764227847481 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3603871381727099532 7.3603871381727099532 y final -8.4993744679602105663 8.4993744679602105663 z final -5.3221534503105507596 5.3221534503105507596 xy final 0.00093941779251589959364 xz final 0.0003523416764227847481 yz final -0.0001447420358091865665 remap Changing box ... triclinic box = (-7.3603871 -8.4972443 -5.3208196) to (7.3603871 8.4972443 5.3208196) with tilt (0.00093918235 0.00035225337 -0.00014470576) triclinic box = (-7.3603871 -8.4993745 -5.3208196) to (7.3603871 8.4993745 5.3208196) with tilt (0.00093918235 0.00035225337 -0.00014470576) triclinic box = (-7.3603871 -8.4993745 -5.3221535) to (7.3603871 8.4993745 5.3221535) with tilt (0.00093918235 0.00035225337 -0.00014470576) triclinic box = (-7.3603871 -8.4993745 -5.3221535) to (7.3603871 8.4993745 5.3221535) with tilt (0.00093941779 0.00035225337 -0.00014470576) triclinic box = (-7.3603871 -8.4993745 -5.3221535) to (7.3603871 8.4993745 5.3221535) with tilt (0.00093941779 0.00035234168 -0.00014470576) triclinic box = (-7.3603871 -8.4993745 -5.3221535) to (7.3603871 8.4993745 5.3221535) with tilt (0.00093941779 0.00035234168 -0.00014474204) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178618 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022126715 estimated relative force accuracy = 6.6633946e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.049225833 -3.8281632 8413.6713 8383.8533 7491.5598 -20.741294 -14.82423 3.5311898 -88.27954 8303.648 8274.2199 7393.5947 -20.470066 -14.630378 3.4850134 Loop time of 1.513e-06 on 1 procs for 0 steps with 216 atoms 396.6% 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 | | 1.513e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99360 ave 99360 max 99360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99360 Ave neighs/atom = 460 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7990.4875170695186171 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 -7.3622318467286422816 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3622318467286422816 7.3622318467286422816 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3622318467286422816 7.3622318467286422816 y final -8.5015046369997993025 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3622318467286422816 7.3622318467286422816 y final -8.5015046369997993025 8.5015046369997993025 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3622318467286422816 7.3622318467286422816 y final -8.5015046369997993025 8.5015046369997993025 z final -5.3234873233557413741 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3622318467286422816 7.3622318467286422816 y final -8.5015046369997993025 8.5015046369997993025 z final -5.3234873233557413741 5.3234873233557413741 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3622318467286422816 7.3622318467286422816 y final -8.5015046369997993025 8.5015046369997993025 z final -5.3234873233557413741 5.3234873233557413741 xy final 0.00093965323557166789605 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3622318467286422816 7.3622318467286422816 y final -8.5015046369997993025 8.5015046369997993025 z final -5.3234873233557413741 5.3234873233557413741 xy final 0.00093965323557166789605 xz final 0.00035242998260735184518 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3622318467286422816 7.3622318467286422816 y final -8.5015046369997993025 8.5015046369997993025 z final -5.3234873233557413741 5.3234873233557413741 xy final 0.00093965323557166789605 xz final 0.00035242998260735184518 yz final -0.00014477831200863746134 remap Changing box ... triclinic box = (-7.3622318 -8.4993745 -5.3221535) to (7.3622318 8.4993745 5.3221535) with tilt (0.00093941779 0.00035234168 -0.00014474204) triclinic box = (-7.3622318 -8.5015046 -5.3221535) to (7.3622318 8.5015046 5.3221535) with tilt (0.00093941779 0.00035234168 -0.00014474204) triclinic box = (-7.3622318 -8.5015046 -5.3234873) to (7.3622318 8.5015046 5.3234873) with tilt (0.00093941779 0.00035234168 -0.00014474204) triclinic box = (-7.3622318 -8.5015046 -5.3234873) to (7.3622318 8.5015046 5.3234873) with tilt (0.00093965324 0.00035234168 -0.00014474204) triclinic box = (-7.3622318 -8.5015046 -5.3234873) to (7.3622318 8.5015046 5.3234873) with tilt (0.00093965324 0.00035242998 -0.00014474204) triclinic box = (-7.3622318 -8.5015046 -5.3234873) to (7.3622318 8.5015046 5.3234873) with tilt (0.00093965324 0.00035242998 -0.00014477831) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917737 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022141887 estimated relative force accuracy = 6.6679635e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.044329964 -3.828208 7568.3342 7538.4861 6638.0992 -20.761727 -14.840436 3.5428411 -88.280574 7469.3651 7439.9074 6551.2945 -20.490231 -14.646372 3.4965123 Loop time of 1.843e-06 on 1 procs for 0 steps with 216 atoms 325.6% 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 | | 1.843e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99072 ave 99072 max 99072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99072 Ave neighs/atom = 458.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7153.522342865921928 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 -7.3640765552845754982 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3640765552845754982 7.3640765552845754982 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3640765552845754982 7.3640765552845754982 y final -8.5036348060393880388 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3640765552845754982 7.3640765552845754982 y final -8.5036348060393880388 8.5036348060393880388 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3640765552845754982 7.3640765552845754982 y final -8.5036348060393880388 8.5036348060393880388 z final -5.3248211964009319885 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3640765552845754982 7.3640765552845754982 y final -8.5036348060393880388 8.5036348060393880388 z final -5.3248211964009319885 5.3248211964009319885 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3640765552845754982 7.3640765552845754982 y final -8.5036348060393880388 8.5036348060393880388 z final -5.3248211964009319885 5.3248211964009319885 xy final 0.00093988867862743630689 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3640765552845754982 7.3640765552845754982 y final -8.5036348060393880388 8.5036348060393880388 z final -5.3248211964009319885 5.3248211964009319885 xy final 0.00093988867862743630689 xz final 0.00035251828879191894226 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3640765552845754982 7.3640765552845754982 y final -8.5036348060393880388 8.5036348060393880388 z final -5.3248211964009319885 5.3248211964009319885 xy final 0.00093988867862743630689 xz final 0.00035251828879191894226 yz final -0.00014481458820808838328 remap Changing box ... triclinic box = (-7.3640766 -8.5015046 -5.3234873) to (7.3640766 8.5015046 5.3234873) with tilt (0.00093965324 0.00035242998 -0.00014477831) triclinic box = (-7.3640766 -8.5036348 -5.3234873) to (7.3640766 8.5036348 5.3234873) with tilt (0.00093965324 0.00035242998 -0.00014477831) triclinic box = (-7.3640766 -8.5036348 -5.3248212) to (7.3640766 8.5036348 5.3248212) with tilt (0.00093965324 0.00035242998 -0.00014477831) triclinic box = (-7.3640766 -8.5036348 -5.3248212) to (7.3640766 8.5036348 5.3248212) with tilt (0.00093988868 0.00035242998 -0.00014477831) triclinic box = (-7.3640766 -8.5036348 -5.3248212) to (7.3640766 8.5036348 5.3248212) with tilt (0.00093988868 0.00035251829 -0.00014477831) triclinic box = (-7.3640766 -8.5036348 -5.3248212) to (7.3640766 8.5036348 5.3248212) with tilt (0.00093988868 0.00035251829 -0.00014481459) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176122 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022157067 estimated relative force accuracy = 6.672535e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.03943395 -3.8282478 6723.9639 6694.1343 5785.5166 -20.746403 -14.841075 3.5400614 -88.281491 6636.0365 6606.5969 5709.8609 -20.475108 -14.647002 3.493769 Loop time of 1.503e-06 on 1 procs for 0 steps with 216 atoms 266.1% 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 | | 1.503e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99072 ave 99072 max 99072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99072 Ave neighs/atom = 458.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6317.4980971427785335 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 -7.3659212638405078266 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3659212638405078266 7.3659212638405078266 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3659212638405078266 7.3659212638405078266 y final -8.5057649750789767751 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3659212638405078266 7.3659212638405078266 y final -8.5057649750789767751 8.5057649750789767751 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3659212638405078266 7.3659212638405078266 y final -8.5057649750789767751 8.5057649750789767751 z final -5.326155069446122603 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3659212638405078266 7.3659212638405078266 y final -8.5057649750789767751 8.5057649750789767751 z final -5.326155069446122603 5.326155069446122603 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3659212638405078266 7.3659212638405078266 y final -8.5057649750789767751 8.5057649750789767751 z final -5.326155069446122603 5.326155069446122603 xy final 0.00094012412168320471772 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3659212638405078266 7.3659212638405078266 y final -8.5057649750789767751 8.5057649750789767751 z final -5.326155069446122603 5.326155069446122603 xy final 0.00094012412168320471772 xz final 0.00035260659497648609356 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3659212638405078266 7.3659212638405078266 y final -8.5057649750789767751 8.5057649750789767751 z final -5.326155069446122603 5.326155069446122603 xy final 0.00094012412168320471772 xz final 0.00035260659497648609356 yz final -0.00014485086440753930522 remap Changing box ... triclinic box = (-7.3659213 -8.5036348 -5.3248212) to (7.3659213 8.5036348 5.3248212) with tilt (0.00093988868 0.00035251829 -0.00014481459) triclinic box = (-7.3659213 -8.505765 -5.3248212) to (7.3659213 8.505765 5.3248212) with tilt (0.00093988868 0.00035251829 -0.00014481459) triclinic box = (-7.3659213 -8.505765 -5.3261551) to (7.3659213 8.505765 5.3261551) with tilt (0.00093988868 0.00035251829 -0.00014481459) triclinic box = (-7.3659213 -8.505765 -5.3261551) to (7.3659213 8.505765 5.3261551) with tilt (0.00094012412 0.00035251829 -0.00014481459) triclinic box = (-7.3659213 -8.505765 -5.3261551) to (7.3659213 8.505765 5.3261551) with tilt (0.00094012412 0.00035260659 -0.00014481459) triclinic box = (-7.3659213 -8.505765 -5.3261551) to (7.3659213 8.505765 5.3261551) with tilt (0.00094012412 0.00035260659 -0.00014485086) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174875 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022172256 estimated relative force accuracy = 6.6771091e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.034538102 -3.8282686 5884.0574 5854.3549 4934.6358 -20.625757 -14.956116 3.6067874 -88.281972 5807.1132 5777.7991 4870.1069 -20.35604 -14.760539 3.5596224 Loop time of 1.453e-06 on 1 procs for 0 steps with 216 atoms 275.3% 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 | | 1.453e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 457.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5485.0063588530301786 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 -7.3677659723964419314 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3677659723964419314 7.3677659723964419314 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3677659723964419314 7.3677659723964419314 y final -8.5078951441185655113 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3677659723964419314 7.3677659723964419314 y final -8.5078951441185655113 8.5078951441185655113 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3677659723964419314 7.3677659723964419314 y final -8.5078951441185655113 8.5078951441185655113 z final -5.3274889424913132174 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3677659723964419314 7.3677659723964419314 y final -8.5078951441185655113 8.5078951441185655113 z final -5.3274889424913132174 5.3274889424913132174 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3677659723964419314 7.3677659723964419314 y final -8.5078951441185655113 8.5078951441185655113 z final -5.3274889424913132174 5.3274889424913132174 xy final 0.00094035956473897312855 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3677659723964419314 7.3677659723964419314 y final -8.5078951441185655113 8.5078951441185655113 z final -5.3274889424913132174 5.3274889424913132174 xy final 0.00094035956473897312855 xz final 0.00035269490116105319064 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3677659723964419314 7.3677659723964419314 y final -8.5078951441185655113 8.5078951441185655113 z final -5.3274889424913132174 5.3274889424913132174 xy final 0.00094035956473897312855 xz final 0.00035269490116105319064 yz final -0.00014488714060699025427 remap Changing box ... triclinic box = (-7.367766 -8.505765 -5.3261551) to (7.367766 8.505765 5.3261551) with tilt (0.00094012412 0.00035260659 -0.00014485086) triclinic box = (-7.367766 -8.5078951 -5.3261551) to (7.367766 8.5078951 5.3261551) with tilt (0.00094012412 0.00035260659 -0.00014485086) triclinic box = (-7.367766 -8.5078951 -5.3274889) to (7.367766 8.5078951 5.3274889) with tilt (0.00094012412 0.00035260659 -0.00014485086) triclinic box = (-7.367766 -8.5078951 -5.3274889) to (7.367766 8.5078951 5.3274889) with tilt (0.00094035956 0.00035260659 -0.00014485086) triclinic box = (-7.367766 -8.5078951 -5.3274889) to (7.367766 8.5078951 5.3274889) with tilt (0.00094035956 0.0003526949 -0.00014485086) triclinic box = (-7.367766 -8.5078951 -5.3274889) to (7.367766 8.5078951 5.3274889) with tilt (0.00094035956 0.0003526949 -0.00014488714) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173627 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022187454 estimated relative force accuracy = 6.681686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.029641431 -3.8282979 5041.5453 5011.7228 4083.8789 -20.741311 -14.8498 3.5441555 -88.282648 4975.6183 4946.1859 4030.4751 -20.470082 -14.655613 3.4978095 Loop time of 2.395e-06 on 1 procs for 0 steps with 216 atoms 292.3% 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 | | 2.395e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98688 ave 98688 max 98688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98688 Ave neighs/atom = 456.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4650.7597830583927134 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 -7.3696106809523742598 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3696106809523742598 7.3696106809523742598 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3696106809523742598 7.3696106809523742598 y final -8.5100253131581542476 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3696106809523742598 7.3696106809523742598 y final -8.5100253131581542476 8.5100253131581542476 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3696106809523742598 7.3696106809523742598 y final -8.5100253131581542476 8.5100253131581542476 z final -5.3288228155365038319 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3696106809523742598 7.3696106809523742598 y final -8.5100253131581542476 8.5100253131581542476 z final -5.3288228155365038319 5.3288228155365038319 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3696106809523742598 7.3696106809523742598 y final -8.5100253131581542476 8.5100253131581542476 z final -5.3288228155365038319 5.3288228155365038319 xy final 0.00094059500779474153939 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3696106809523742598 7.3696106809523742598 y final -8.5100253131581542476 8.5100253131581542476 z final -5.3288228155365038319 5.3288228155365038319 xy final 0.00094059500779474153939 xz final 0.00035278320734562034194 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3696106809523742598 7.3696106809523742598 y final -8.5100253131581542476 8.5100253131581542476 z final -5.3288228155365038319 5.3288228155365038319 xy final 0.00094059500779474153939 xz final 0.00035278320734562034194 yz final -0.00014492341680644117621 remap Changing box ... triclinic box = (-7.3696107 -8.5078951 -5.3274889) to (7.3696107 8.5078951 5.3274889) with tilt (0.00094035956 0.0003526949 -0.00014488714) triclinic box = (-7.3696107 -8.5100253 -5.3274889) to (7.3696107 8.5100253 5.3274889) with tilt (0.00094035956 0.0003526949 -0.00014488714) triclinic box = (-7.3696107 -8.5100253 -5.3288228) to (7.3696107 8.5100253 5.3288228) with tilt (0.00094035956 0.0003526949 -0.00014488714) triclinic box = (-7.3696107 -8.5100253 -5.3288228) to (7.3696107 8.5100253 5.3288228) with tilt (0.00094059501 0.0003526949 -0.00014488714) triclinic box = (-7.3696107 -8.5100253 -5.3288228) to (7.3696107 8.5100253 5.3288228) with tilt (0.00094059501 0.00035278321 -0.00014488714) triclinic box = (-7.3696107 -8.5100253 -5.3288228) to (7.3696107 8.5100253 5.3288228) with tilt (0.00094059501 0.00035278321 -0.00014492342) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29172379 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022202661 estimated relative force accuracy = 6.6862654e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.024744555 -3.8283224 4199.8244 4169.9644 3233.9339 -20.764146 -14.873049 3.553554 -88.283212 4144.9044 4115.4349 3191.6446 -20.492618 -14.678558 3.5070851 Loop time of 1.573e-06 on 1 procs for 0 steps with 216 atoms 317.9% 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 | | 1.573e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3817.3279738887240455 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 -7.3714553895083074764 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3714553895083074764 7.3714553895083074764 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3714553895083074764 7.3714553895083074764 y final -8.5121554821977429839 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3714553895083074764 7.3714553895083074764 y final -8.5121554821977429839 8.5121554821977429839 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3714553895083074764 7.3714553895083074764 y final -8.5121554821977429839 8.5121554821977429839 z final -5.3301566885816944463 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3714553895083074764 7.3714553895083074764 y final -8.5121554821977429839 8.5121554821977429839 z final -5.3301566885816944463 5.3301566885816944463 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3714553895083074764 7.3714553895083074764 y final -8.5121554821977429839 8.5121554821977429839 z final -5.3301566885816944463 5.3301566885816944463 xy final 0.00094083045085050995022 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3714553895083074764 7.3714553895083074764 y final -8.5121554821977429839 8.5121554821977429839 z final -5.3301566885816944463 5.3301566885816944463 xy final 0.00094083045085050995022 xz final 0.00035287151353018743902 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3714553895083074764 7.3714553895083074764 y final -8.5121554821977429839 8.5121554821977429839 z final -5.3301566885816944463 5.3301566885816944463 xy final 0.00094083045085050995022 xz final 0.00035287151353018743902 yz final -0.00014495969300589209815 remap Changing box ... triclinic box = (-7.3714554 -8.5100253 -5.3288228) to (7.3714554 8.5100253 5.3288228) with tilt (0.00094059501 0.00035278321 -0.00014492342) triclinic box = (-7.3714554 -8.5121555 -5.3288228) to (7.3714554 8.5121555 5.3288228) with tilt (0.00094059501 0.00035278321 -0.00014492342) triclinic box = (-7.3714554 -8.5121555 -5.3301567) to (7.3714554 8.5121555 5.3301567) with tilt (0.00094059501 0.00035278321 -0.00014492342) triclinic box = (-7.3714554 -8.5121555 -5.3301567) to (7.3714554 8.5121555 5.3301567) with tilt (0.00094083045 0.00035278321 -0.00014492342) triclinic box = (-7.3714554 -8.5121555 -5.3301567) to (7.3714554 8.5121555 5.3301567) with tilt (0.00094083045 0.00035287151 -0.00014492342) triclinic box = (-7.3714554 -8.5121555 -5.3301567) to (7.3714554 8.5121555 5.3301567) with tilt (0.00094083045 0.00035287151 -0.00014495969) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171132 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022217877 estimated relative force accuracy = 6.6908476e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.019847508 -3.8283434 3358.7113 3328.8464 2384.73 -20.767259 -14.884371 3.5602462 -88.283696 3314.7904 3285.316 2353.5455 -20.495691 -14.689732 3.5136898 Loop time of 1.783e-06 on 1 procs for 0 steps with 216 atoms 280.4% 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 | | 1.783e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2984.550610498916285 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 -7.3733000980642398048 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3733000980642398048 7.3733000980642398048 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3733000980642398048 7.3733000980642398048 y final -8.5142856512373317202 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3733000980642398048 7.3733000980642398048 y final -8.5142856512373317202 8.5142856512373317202 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3733000980642398048 7.3733000980642398048 y final -8.5142856512373317202 8.5142856512373317202 z final -5.3314905616268850608 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3733000980642398048 7.3733000980642398048 y final -8.5142856512373317202 8.5142856512373317202 z final -5.3314905616268850608 5.3314905616268850608 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3733000980642398048 7.3733000980642398048 y final -8.5142856512373317202 8.5142856512373317202 z final -5.3314905616268850608 5.3314905616268850608 xy final 0.00094106589390627825263 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3733000980642398048 7.3733000980642398048 y final -8.5142856512373317202 8.5142856512373317202 z final -5.3314905616268850608 5.3314905616268850608 xy final 0.00094106589390627825263 xz final 0.0003529598197147545361 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3733000980642398048 7.3733000980642398048 y final -8.5142856512373317202 8.5142856512373317202 z final -5.3314905616268850608 5.3314905616268850608 xy final 0.00094106589390627825263 xz final 0.0003529598197147545361 yz final -0.00014499596920534302009 remap Changing box ... triclinic box = (-7.3733001 -8.5121555 -5.3301567) to (7.3733001 8.5121555 5.3301567) with tilt (0.00094083045 0.00035287151 -0.00014495969) triclinic box = (-7.3733001 -8.5142857 -5.3301567) to (7.3733001 8.5142857 5.3301567) with tilt (0.00094083045 0.00035287151 -0.00014495969) triclinic box = (-7.3733001 -8.5142857 -5.3314906) to (7.3733001 8.5142857 5.3314906) with tilt (0.00094083045 0.00035287151 -0.00014495969) triclinic box = (-7.3733001 -8.5142857 -5.3314906) to (7.3733001 8.5142857 5.3314906) with tilt (0.00094106589 0.00035287151 -0.00014495969) triclinic box = (-7.3733001 -8.5142857 -5.3314906) to (7.3733001 8.5142857 5.3314906) with tilt (0.00094106589 0.00035295982 -0.00014495969) triclinic box = (-7.3733001 -8.5142857 -5.3314906) to (7.3733001 8.5142857 5.3314906) with tilt (0.00094106589 0.00035295982 -0.00014499597) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169884 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022233101 estimated relative force accuracy = 6.6954323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.014949992 -3.828358 2518.6683 2488.8131 1536.5672 -20.759491 -14.888634 3.5613625 -88.284034 2485.7324 2456.2676 1516.4739 -20.488025 -14.69394 3.5147916 Loop time of 1.393e-06 on 1 procs for 0 steps with 216 atoms 215.4% 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 | | 1.393e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2152.8246106394899471 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 -7.3751448066201739096 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3751448066201739096 7.3751448066201739096 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3751448066201739096 7.3751448066201739096 y final -8.5164158202769222328 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3751448066201739096 7.3751448066201739096 y final -8.5164158202769222328 8.5164158202769222328 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3751448066201739096 7.3751448066201739096 y final -8.5164158202769222328 8.5164158202769222328 z final -5.3328244346720756752 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3751448066201739096 7.3751448066201739096 y final -8.5164158202769222328 8.5164158202769222328 z final -5.3328244346720756752 5.3328244346720756752 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3751448066201739096 7.3751448066201739096 y final -8.5164158202769222328 8.5164158202769222328 z final -5.3328244346720756752 5.3328244346720756752 xy final 0.00094130133696204677188 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3751448066201739096 7.3751448066201739096 y final -8.5164158202769222328 8.5164158202769222328 z final -5.3328244346720756752 5.3328244346720756752 xy final 0.00094130133696204677188 xz final 0.0003530481258993216874 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3751448066201739096 7.3751448066201739096 y final -8.5164158202769222328 8.5164158202769222328 z final -5.3328244346720756752 5.3328244346720756752 xy final 0.00094130133696204677188 xz final 0.0003530481258993216874 yz final -0.00014503224540479394203 remap Changing box ... triclinic box = (-7.3751448 -8.5142857 -5.3314906) to (7.3751448 8.5142857 5.3314906) with tilt (0.00094106589 0.00035295982 -0.00014499597) triclinic box = (-7.3751448 -8.5164158 -5.3314906) to (7.3751448 8.5164158 5.3314906) with tilt (0.00094106589 0.00035295982 -0.00014499597) triclinic box = (-7.3751448 -8.5164158 -5.3328244) to (7.3751448 8.5164158 5.3328244) with tilt (0.00094106589 0.00035295982 -0.00014499597) triclinic box = (-7.3751448 -8.5164158 -5.3328244) to (7.3751448 8.5164158 5.3328244) with tilt (0.00094130134 0.00035295982 -0.00014499597) triclinic box = (-7.3751448 -8.5164158 -5.3328244) to (7.3751448 8.5164158 5.3328244) with tilt (0.00094130134 0.00035304813 -0.00014499597) triclinic box = (-7.3751448 -8.5164158 -5.3328244) to (7.3751448 8.5164158 5.3328244) with tilt (0.00094130134 0.00035304813 -0.00014503225) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29168637 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022248334 estimated relative force accuracy = 6.7000198e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.010052327 -3.8283676 1679.4731 1649.5955 689.23911 -20.77284 -14.896116 3.5642853 -88.284255 1657.511 1628.0242 680.22612 -20.501199 -14.701324 3.5176761 Loop time of 2.004e-06 on 1 procs for 0 steps with 216 atoms 349.3% 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 | | 2.004e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1321.9204574299515116 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 -7.376989515176106238 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.376989515176106238 7.376989515176106238 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.376989515176106238 7.376989515176106238 y final -8.518545989316510969 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.376989515176106238 7.376989515176106238 y final -8.518545989316510969 8.518545989316510969 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.376989515176106238 7.376989515176106238 y final -8.518545989316510969 8.518545989316510969 z final -5.3341583077172662897 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.376989515176106238 7.376989515176106238 y final -8.518545989316510969 8.518545989316510969 z final -5.3341583077172662897 5.3341583077172662897 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.376989515176106238 7.376989515176106238 y final -8.518545989316510969 8.518545989316510969 z final -5.3341583077172662897 5.3341583077172662897 xy final 0.0009415367800178150743 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.376989515176106238 7.376989515176106238 y final -8.518545989316510969 8.518545989316510969 z final -5.3341583077172662897 5.3341583077172662897 xy final 0.0009415367800178150743 xz final 0.00035313643208388878448 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.376989515176106238 7.376989515176106238 y final -8.518545989316510969 8.518545989316510969 z final -5.3341583077172662897 5.3341583077172662897 xy final 0.0009415367800178150743 xz final 0.00035313643208388878448 yz final -0.00014506852160424486397 remap Changing box ... triclinic box = (-7.3769895 -8.5164158 -5.3328244) to (7.3769895 8.5164158 5.3328244) with tilt (0.00094130134 0.00035304813 -0.00014503225) triclinic box = (-7.3769895 -8.518546 -5.3328244) to (7.3769895 8.518546 5.3328244) with tilt (0.00094130134 0.00035304813 -0.00014503225) triclinic box = (-7.3769895 -8.518546 -5.3341583) to (7.3769895 8.518546 5.3341583) with tilt (0.00094130134 0.00035304813 -0.00014503225) triclinic box = (-7.3769895 -8.518546 -5.3341583) to (7.3769895 8.518546 5.3341583) with tilt (0.00094153678 0.00035304813 -0.00014503225) triclinic box = (-7.3769895 -8.518546 -5.3341583) to (7.3769895 8.518546 5.3341583) with tilt (0.00094153678 0.00035313643 -0.00014503225) triclinic box = (-7.3769895 -8.518546 -5.3341583) to (7.3769895 8.518546 5.3341583) with tilt (0.00094153678 0.00035313643 -0.00014506852) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2916739 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022263576 estimated relative force accuracy = 6.7046099e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.0051545747 -3.8283738 840.89631 811.02028 -157.21233 -20.769225 -14.906934 3.5689418 -88.284398 829.90014 800.41479 -155.15651 -20.497631 -14.712 3.5222717 Loop time of 1.292e-06 on 1 procs for 0 steps with 216 atoms 309.6% 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 | | 1.292e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98400 ave 98400 max 98400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98400 Ave neighs/atom = 455.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 491.71947155488555836 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 -7.3788342237320394545 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3788342237320394545 7.3788342237320394545 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3788342237320394545 7.3788342237320394545 y final -8.5206761583560997053 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3788342237320394545 7.3788342237320394545 y final -8.5206761583560997053 8.5206761583560997053 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3788342237320394545 7.3788342237320394545 y final -8.5206761583560997053 8.5206761583560997053 z final -5.3354921807624569041 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3788342237320394545 7.3788342237320394545 y final -8.5206761583560997053 8.5206761583560997053 z final -5.3354921807624569041 5.3354921807624569041 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3788342237320394545 7.3788342237320394545 y final -8.5206761583560997053 8.5206761583560997053 z final -5.3354921807624569041 5.3354921807624569041 xy final 0.00094177222307358348513 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3788342237320394545 7.3788342237320394545 y final -8.5206761583560997053 8.5206761583560997053 z final -5.3354921807624569041 5.3354921807624569041 xy final 0.00094177222307358348513 xz final 0.00035322473826845588157 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3788342237320394545 7.3788342237320394545 y final -8.5206761583560997053 8.5206761583560997053 z final -5.3354921807624569041 5.3354921807624569041 xy final 0.00094177222307358348513 xz final 0.00035322473826845588157 yz final -0.00014510479780369578591 remap Changing box ... triclinic box = (-7.3788342 -8.518546 -5.3341583) to (7.3788342 8.518546 5.3341583) with tilt (0.00094153678 0.00035313643 -0.00014506852) triclinic box = (-7.3788342 -8.5206762 -5.3341583) to (7.3788342 8.5206762 5.3341583) with tilt (0.00094153678 0.00035313643 -0.00014506852) triclinic box = (-7.3788342 -8.5206762 -5.3354922) to (7.3788342 8.5206762 5.3354922) with tilt (0.00094153678 0.00035313643 -0.00014506852) triclinic box = (-7.3788342 -8.5206762 -5.3354922) to (7.3788342 8.5206762 5.3354922) with tilt (0.00094177222 0.00035313643 -0.00014506852) triclinic box = (-7.3788342 -8.5206762 -5.3354922) to (7.3788342 8.5206762 5.3354922) with tilt (0.00094177222 0.00035322474 -0.00014506852) triclinic box = (-7.3788342 -8.5206762 -5.3354922) to (7.3788342 8.5206762 5.3354922) with tilt (0.00094177222 0.00035322474 -0.0001451048) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166143 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022278827 estimated relative force accuracy = 6.7092026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.00059864163 -3.8283743 3.3899235 -26.477396 -1003.0146 -20.76451 -14.916466 3.5754919 -88.28441 3.3455944 -26.131159 -989.89843 -20.492978 -14.721407 3.5287362 Loop time of 1.563e-06 on 1 procs for 0 steps with 216 atoms 255.9% 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 | | 1.563e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 337.5613322268433194 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 -7.3806789322879726711 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3806789322879726711 7.3806789322879726711 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3806789322879726711 7.3806789322879726711 y final -8.5228063273956902179 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3806789322879726711 7.3806789322879726711 y final -8.5228063273956902179 8.5228063273956902179 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3806789322879726711 7.3806789322879726711 y final -8.5228063273956902179 8.5228063273956902179 z final -5.3368260538076484067 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3806789322879726711 7.3806789322879726711 y final -8.5228063273956902179 8.5228063273956902179 z final -5.3368260538076484067 5.3368260538076484067 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3806789322879726711 7.3806789322879726711 y final -8.5228063273956902179 8.5228063273956902179 z final -5.3368260538076484067 5.3368260538076484067 xy final 0.00094200766612935200438 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3806789322879726711 7.3806789322879726711 y final -8.5228063273956902179 8.5228063273956902179 z final -5.3368260538076484067 5.3368260538076484067 xy final 0.00094200766612935200438 xz final 0.00035331304445302303286 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3806789322879726711 7.3806789322879726711 y final -8.5228063273956902179 8.5228063273956902179 z final -5.3368260538076484067 5.3368260538076484067 xy final 0.00094200766612935200438 xz final 0.00035331304445302303286 yz final -0.00014514107400314673496 remap Changing box ... triclinic box = (-7.3806789 -8.5206762 -5.3354922) to (7.3806789 8.5206762 5.3354922) with tilt (0.00094177222 0.00035322474 -0.0001451048) triclinic box = (-7.3806789 -8.5228063 -5.3354922) to (7.3806789 8.5228063 5.3354922) with tilt (0.00094177222 0.00035322474 -0.0001451048) triclinic box = (-7.3806789 -8.5228063 -5.3368261) to (7.3806789 8.5228063 5.3368261) with tilt (0.00094177222 0.00035322474 -0.0001451048) triclinic box = (-7.3806789 -8.5228063 -5.3368261) to (7.3806789 8.5228063 5.3368261) with tilt (0.00094200767 0.00035322474 -0.0001451048) triclinic box = (-7.3806789 -8.5228063 -5.3368261) to (7.3806789 8.5228063 5.3368261) with tilt (0.00094200767 0.00035331304 -0.0001451048) triclinic box = (-7.3806789 -8.5228063 -5.3368261) to (7.3806789 8.5228063 5.3368261) with tilt (0.00094200767 0.00035331304 -0.00014514107) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164895 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022294087 estimated relative force accuracy = 6.713798e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.0046873977 -3.8283635 -830.63186 -860.5343 -1847.6441 -20.788599 -14.912125 3.5716147 -88.28416 -819.76991 -849.28132 -1823.483 -20.516752 -14.717123 3.5249097 Loop time of 1.563e-06 on 1 procs for 0 steps with 216 atoms 255.9% 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 | | 1.563e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825236408439049995 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825236408439049995 7.3825236408439049995 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825236408439049995 7.3825236408439049995 y final -8.5249364964352771779 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825236408439049995 7.3825236408439049995 y final -8.5249364964352771779 8.5249364964352771779 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825236408439049995 7.3825236408439049995 y final -8.5249364964352771779 8.5249364964352771779 z final -5.338159926852838133 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825236408439049995 7.3825236408439049995 y final -8.5249364964352771779 8.5249364964352771779 z final -5.338159926852838133 5.338159926852838133 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825236408439049995 7.3825236408439049995 y final -8.5249364964352771779 8.5249364964352771779 z final -5.338159926852838133 5.338159926852838133 xy final 0.00094224310918512019838 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825236408439049995 7.3825236408439049995 y final -8.5249364964352771779 8.5249364964352771779 z final -5.338159926852838133 5.338159926852838133 xy final 0.00094224310918512019838 xz final 0.00035340135063759007573 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3825236408439049995 7.3825236408439049995 y final -8.5249364964352771779 8.5249364964352771779 z final -5.338159926852838133 5.338159926852838133 xy final 0.00094224310918512019838 xz final 0.00035340135063759007573 yz final -0.00014517735020259762979 remap Changing box ... triclinic box = (-7.3825236 -8.5228063 -5.3368261) to (7.3825236 8.5228063 5.3368261) with tilt (0.00094200767 0.00035331304 -0.00014514107) triclinic box = (-7.3825236 -8.5249365 -5.3368261) to (7.3825236 8.5249365 5.3368261) with tilt (0.00094200767 0.00035331304 -0.00014514107) triclinic box = (-7.3825236 -8.5249365 -5.3381599) to (7.3825236 8.5249365 5.3381599) with tilt (0.00094200767 0.00035331304 -0.00014514107) triclinic box = (-7.3825236 -8.5249365 -5.3381599) to (7.3825236 8.5249365 5.3381599) with tilt (0.00094224311 0.00035331304 -0.00014514107) triclinic box = (-7.3825236 -8.5249365 -5.3381599) to (7.3825236 8.5249365 5.3381599) with tilt (0.00094224311 0.00035340135 -0.00014514107) triclinic box = (-7.3825236 -8.5249365 -5.3381599) to (7.3825236 8.5249365 5.3381599) with tilt (0.00094224311 0.00035340135 -0.00014517735) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29163649 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022309355 estimated relative force accuracy = 6.7183961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.0095869226 -3.828352 -1666.0644 -1695.9461 -2691.1623 -20.773806 -14.937228 3.5814867 -88.283895 -1644.2777 -1673.7687 -2655.9707 -20.502152 -14.741898 3.5346525 Loop time of 2.194e-06 on 1 procs for 0 steps with 216 atoms 319.1% 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 | | 2.194e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3843683493998391043 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3843683493998391043 7.3843683493998391043 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3843683493998391043 7.3843683493998391043 y final -8.5270666654748676905 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3843683493998391043 7.3843683493998391043 y final -8.5270666654748676905 8.5270666654748676905 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3843683493998391043 7.3843683493998391043 y final -8.5270666654748676905 8.5270666654748676905 z final -5.3394937998980287475 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3843683493998391043 7.3843683493998391043 y final -8.5270666654748676905 8.5270666654748676905 z final -5.3394937998980287475 5.3394937998980287475 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3843683493998391043 7.3843683493998391043 y final -8.5270666654748676905 8.5270666654748676905 z final -5.3394937998980287475 5.3394937998980287475 xy final 0.00094247855224088871763 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3843683493998391043 7.3843683493998391043 y final -8.5270666654748676905 8.5270666654748676905 z final -5.3394937998980287475 5.3394937998980287475 xy final 0.00094247855224088871763 xz final 0.00035348965682215722703 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3843683493998391043 7.3843683493998391043 y final -8.5270666654748676905 8.5270666654748676905 z final -5.3394937998980287475 5.3394937998980287475 xy final 0.00094247855224088871763 xz final 0.00035348965682215722703 yz final -0.00014521362640204855173 remap Changing box ... triclinic box = (-7.3843683 -8.5249365 -5.3381599) to (7.3843683 8.5249365 5.3381599) with tilt (0.00094224311 0.00035340135 -0.00014517735) triclinic box = (-7.3843683 -8.5270667 -5.3381599) to (7.3843683 8.5270667 5.3381599) with tilt (0.00094224311 0.00035340135 -0.00014517735) triclinic box = (-7.3843683 -8.5270667 -5.3394938) to (7.3843683 8.5270667 5.3394938) with tilt (0.00094224311 0.00035340135 -0.00014517735) triclinic box = (-7.3843683 -8.5270667 -5.3394938) to (7.3843683 8.5270667 5.3394938) with tilt (0.00094247855 0.00035340135 -0.00014517735) triclinic box = (-7.3843683 -8.5270667 -5.3394938) to (7.3843683 8.5270667 5.3394938) with tilt (0.00094247855 0.00035348966 -0.00014517735) triclinic box = (-7.3843683 -8.5270667 -5.3394938) to (7.3843683 8.5270667 5.3394938) with tilt (0.00094247855 0.00035348966 -0.00014521363) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29162402 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022324633 estimated relative force accuracy = 6.7229968e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.014486255 -3.8283376 -2501.0332 -2530.9338 -3534.3261 -20.784209 -14.949139 3.5879888 -88.283563 -2468.3279 -2497.8374 -3488.1087 -20.51242 -14.753654 3.5410696 Loop time of 2.104e-06 on 1 procs for 0 steps with 216 atoms 237.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.104e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862130579557705445 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862130579557705445 7.3862130579557705445 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862130579557705445 7.3862130579557705445 y final -8.5291968345144546504 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862130579557705445 7.3862130579557705445 y final -8.5291968345144546504 8.5291968345144546504 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862130579557705445 7.3862130579557705445 y final -8.5291968345144546504 8.5291968345144546504 z final -5.3408276729432184737 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862130579557705445 7.3862130579557705445 y final -8.5291968345144546504 8.5291968345144546504 z final -5.3408276729432184737 5.3408276729432184737 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862130579557705445 7.3862130579557705445 y final -8.5291968345144546504 8.5291968345144546504 z final -5.3408276729432184737 5.3408276729432184737 xy final 0.00094271399529665691162 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862130579557705445 7.3862130579557705445 y final -8.5291968345144546504 8.5291968345144546504 z final -5.3408276729432184737 5.3408276729432184737 xy final 0.00094271399529665691162 xz final 0.00035357796300672432411 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3862130579557705445 7.3862130579557705445 y final -8.5291968345144546504 8.5291968345144546504 z final -5.3408276729432184737 5.3408276729432184737 xy final 0.00094271399529665691162 xz final 0.00035357796300672432411 yz final -0.00014524990260149947367 remap Changing box ... triclinic box = (-7.3862131 -8.5270667 -5.3394938) to (7.3862131 8.5270667 5.3394938) with tilt (0.00094247855 0.00035348966 -0.00014521363) triclinic box = (-7.3862131 -8.5291968 -5.3394938) to (7.3862131 8.5291968 5.3394938) with tilt (0.00094247855 0.00035348966 -0.00014521363) triclinic box = (-7.3862131 -8.5291968 -5.3408277) to (7.3862131 8.5291968 5.3408277) with tilt (0.00094247855 0.00035348966 -0.00014521363) triclinic box = (-7.3862131 -8.5291968 -5.3408277) to (7.3862131 8.5291968 5.3408277) with tilt (0.000942714 0.00035348966 -0.00014521363) triclinic box = (-7.3862131 -8.5291968 -5.3408277) to (7.3862131 8.5291968 5.3408277) with tilt (0.000942714 0.00035357796 -0.00014521363) triclinic box = (-7.3862131 -8.5291968 -5.3408277) to (7.3862131 8.5291968 5.3408277) with tilt (0.000942714 0.00035357796 -0.0001452499) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161155 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022339919 estimated relative force accuracy = 6.7276001e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.019386434 -3.8283192 -3335.3814 -3365.3048 -4376.5514 -20.804331 -14.948187 3.5887348 -88.283139 -3291.7655 -3321.2977 -4319.3204 -20.532278 -14.752714 3.5418059 Loop time of 1.654e-06 on 1 procs for 0 steps with 216 atoms 241.8% 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 | | 1.654e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3880577665117046493 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3880577665117046493 7.3880577665117046493 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3880577665117046493 7.3880577665117046493 y final -8.531327003554045163 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3880577665117046493 7.3880577665117046493 y final -8.531327003554045163 8.531327003554045163 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3880577665117046493 7.3880577665117046493 y final -8.531327003554045163 8.531327003554045163 z final -5.3421615459884099764 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3880577665117046493 7.3880577665117046493 y final -8.531327003554045163 8.531327003554045163 z final -5.3421615459884099764 5.3421615459884099764 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3880577665117046493 7.3880577665117046493 y final -8.531327003554045163 8.531327003554045163 z final -5.3421615459884099764 5.3421615459884099764 xy final 0.00094294943835242543088 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3880577665117046493 7.3880577665117046493 y final -8.531327003554045163 8.531327003554045163 z final -5.3421615459884099764 5.3421615459884099764 xy final 0.00094294943835242543088 xz final 0.0003536662691912914212 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3880577665117046493 7.3880577665117046493 y final -8.531327003554045163 8.531327003554045163 z final -5.3421615459884099764 5.3421615459884099764 xy final 0.00094294943835242543088 xz final 0.0003536662691912914212 yz final -0.00014528617880095039561 remap Changing box ... triclinic box = (-7.3880578 -8.5291968 -5.3408277) to (7.3880578 8.5291968 5.3408277) with tilt (0.000942714 0.00035357796 -0.0001452499) triclinic box = (-7.3880578 -8.531327 -5.3408277) to (7.3880578 8.531327 5.3408277) with tilt (0.000942714 0.00035357796 -0.0001452499) triclinic box = (-7.3880578 -8.531327 -5.3421615) to (7.3880578 8.531327 5.3421615) with tilt (0.000942714 0.00035357796 -0.0001452499) triclinic box = (-7.3880578 -8.531327 -5.3421615) to (7.3880578 8.531327 5.3421615) with tilt (0.00094294944 0.00035357796 -0.0001452499) triclinic box = (-7.3880578 -8.531327 -5.3421615) to (7.3880578 8.531327 5.3421615) with tilt (0.00094294944 0.00035366627 -0.0001452499) triclinic box = (-7.3880578 -8.531327 -5.3421615) to (7.3880578 8.531327 5.3421615) with tilt (0.00094294944 0.00035366627 -0.00014528618) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159908 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022355214 estimated relative force accuracy = 6.7322062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.024286606 -3.8282945 -4168.6614 -4198.568 -5217.7963 -20.783081 -14.953552 3.5896125 -88.28257 -4114.1489 -4143.6645 -5149.5645 -20.511306 -14.758008 3.5426721 Loop time of 1.623e-06 on 1 procs for 0 steps with 216 atoms 246.5% 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 | | 1.623e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899024750676378659 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899024750676378659 7.3899024750676378659 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899024750676378659 7.3899024750676378659 y final -8.5334571725936338993 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899024750676378659 7.3899024750676378659 y final -8.5334571725936338993 8.5334571725936338993 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899024750676378659 7.3899024750676378659 y final -8.5334571725936338993 8.5334571725936338993 z final -5.3434954190336005908 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899024750676378659 7.3899024750676378659 y final -8.5334571725936338993 8.5334571725936338993 z final -5.3434954190336005908 5.3434954190336005908 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899024750676378659 7.3899024750676378659 y final -8.5334571725936338993 8.5334571725936338993 z final -5.3434954190336005908 5.3434954190336005908 xy final 0.00094318488140819395013 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899024750676378659 7.3899024750676378659 y final -8.5334571725936338993 8.5334571725936338993 z final -5.3434954190336005908 5.3434954190336005908 xy final 0.00094318488140819395013 xz final 0.00035375457537585857249 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3899024750676378659 7.3899024750676378659 y final -8.5334571725936338993 8.5334571725936338993 z final -5.3434954190336005908 5.3434954190336005908 xy final 0.00094318488140819395013 xz final 0.00035375457537585857249 yz final -0.00014532245500040134466 remap Changing box ... triclinic box = (-7.3899025 -8.531327 -5.3421615) to (7.3899025 8.531327 5.3421615) with tilt (0.00094294944 0.00035366627 -0.00014528618) triclinic box = (-7.3899025 -8.5334572 -5.3421615) to (7.3899025 8.5334572 5.3421615) with tilt (0.00094294944 0.00035366627 -0.00014528618) triclinic box = (-7.3899025 -8.5334572 -5.3434954) to (7.3899025 8.5334572 5.3434954) with tilt (0.00094294944 0.00035366627 -0.00014528618) triclinic box = (-7.3899025 -8.5334572 -5.3434954) to (7.3899025 8.5334572 5.3434954) with tilt (0.00094318488 0.00035366627 -0.00014528618) triclinic box = (-7.3899025 -8.5334572 -5.3434954) to (7.3899025 8.5334572 5.3434954) with tilt (0.00094318488 0.00035375458 -0.00014528618) triclinic box = (-7.3899025 -8.5334572 -5.3434954) to (7.3899025 8.5334572 5.3434954) with tilt (0.00094318488 0.00035375458 -0.00014532246) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29158662 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022370517 estimated relative force accuracy = 6.7368148e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.029186573 -3.8282654 -5001.1491 -5031.0718 -6058.2932 -20.796805 -14.971276 3.5987666 -88.281898 -4935.7504 -4965.2818 -5979.0705 -20.52485 -14.7755 3.5517065 Loop time of 1.683e-06 on 1 procs for 0 steps with 216 atoms 237.7% 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 | | 1.683e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3917471836235701943 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3917471836235701943 7.3917471836235701943 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3917471836235701943 7.3917471836235701943 y final -8.5355873416332226356 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3917471836235701943 7.3917471836235701943 y final -8.5355873416332226356 8.5355873416332226356 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3917471836235701943 7.3917471836235701943 y final -8.5355873416332226356 8.5355873416332226356 z final -5.3448292920787912053 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3917471836235701943 7.3917471836235701943 y final -8.5355873416332226356 8.5355873416332226356 z final -5.3448292920787912053 5.3448292920787912053 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3917471836235701943 7.3917471836235701943 y final -8.5355873416332226356 8.5355873416332226356 z final -5.3448292920787912053 5.3448292920787912053 xy final 0.00094342032446396214412 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3917471836235701943 7.3917471836235701943 y final -8.5355873416332226356 8.5355873416332226356 z final -5.3448292920787912053 5.3448292920787912053 xy final 0.00094342032446396214412 xz final 0.00035384288156042566957 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3917471836235701943 7.3917471836235701943 y final -8.5355873416332226356 8.5355873416332226356 z final -5.3448292920787912053 5.3448292920787912053 xy final 0.00094342032446396214412 xz final 0.00035384288156042566957 yz final -0.00014535873119985223949 remap Changing box ... triclinic box = (-7.3917472 -8.5334572 -5.3434954) to (7.3917472 8.5334572 5.3434954) with tilt (0.00094318488 0.00035375458 -0.00014532246) triclinic box = (-7.3917472 -8.5355873 -5.3434954) to (7.3917472 8.5355873 5.3434954) with tilt (0.00094318488 0.00035375458 -0.00014532246) triclinic box = (-7.3917472 -8.5355873 -5.3448293) to (7.3917472 8.5355873 5.3448293) with tilt (0.00094318488 0.00035375458 -0.00014532246) triclinic box = (-7.3917472 -8.5355873 -5.3448293) to (7.3917472 8.5355873 5.3448293) with tilt (0.00094342032 0.00035375458 -0.00014532246) triclinic box = (-7.3917472 -8.5355873 -5.3448293) to (7.3917472 8.5355873 5.3448293) with tilt (0.00094342032 0.00035384288 -0.00014532246) triclinic box = (-7.3917472 -8.5355873 -5.3448293) to (7.3917472 8.5355873 5.3448293) with tilt (0.00094342032 0.00035384288 -0.00014535873) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29157415 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002238583 estimated relative force accuracy = 6.7414262e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.034087528 -3.8282329 -5832.9962 -5862.921 -6898.0951 -20.797695 -14.973235 3.598328 -88.281148 -5756.7197 -5786.2532 -6807.8906 -20.525729 -14.777434 3.5512736 Loop time of 2.093e-06 on 1 procs for 0 steps with 216 atoms 286.7% 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 | | 2.093e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3935918921795034109 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3935918921795034109 7.3935918921795034109 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3935918921795034109 7.3935918921795034109 y final -8.5377175106728113718 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3935918921795034109 7.3935918921795034109 y final -8.5377175106728113718 8.5377175106728113718 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3935918921795034109 7.3935918921795034109 y final -8.5377175106728113718 8.5377175106728113718 z final -5.3461631651239818197 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3935918921795034109 7.3935918921795034109 y final -8.5377175106728113718 8.5377175106728113718 z final -5.3461631651239818197 5.3461631651239818197 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3935918921795034109 7.3935918921795034109 y final -8.5377175106728113718 8.5377175106728113718 z final -5.3461631651239818197 5.3461631651239818197 xy final 0.00094365576751973066338 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3935918921795034109 7.3935918921795034109 y final -8.5377175106728113718 8.5377175106728113718 z final -5.3461631651239818197 5.3461631651239818197 xy final 0.00094365576751973066338 xz final 0.00035393118774499282087 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3935918921795034109 7.3935918921795034109 y final -8.5377175106728113718 8.5377175106728113718 z final -5.3461631651239818197 5.3461631651239818197 xy final 0.00094365576751973066338 xz final 0.00035393118774499282087 yz final -0.00014539500739930318854 remap Changing box ... triclinic box = (-7.3935919 -8.5355873 -5.3448293) to (7.3935919 8.5355873 5.3448293) with tilt (0.00094342032 0.00035384288 -0.00014535873) triclinic box = (-7.3935919 -8.5377175 -5.3448293) to (7.3935919 8.5377175 5.3448293) with tilt (0.00094342032 0.00035384288 -0.00014535873) triclinic box = (-7.3935919 -8.5377175 -5.3461632) to (7.3935919 8.5377175 5.3461632) with tilt (0.00094342032 0.00035384288 -0.00014535873) triclinic box = (-7.3935919 -8.5377175 -5.3461632) to (7.3935919 8.5377175 5.3461632) with tilt (0.00094365577 0.00035384288 -0.00014535873) triclinic box = (-7.3935919 -8.5377175 -5.3461632) to (7.3935919 8.5377175 5.3461632) with tilt (0.00094365577 0.00035393119 -0.00014535873) triclinic box = (-7.3935919 -8.5377175 -5.3461632) to (7.3935919 8.5377175 5.3461632) with tilt (0.00094365577 0.00035393119 -0.00014539501) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29156169 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022401151 estimated relative force accuracy = 6.7460402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.038988644 -3.8281933 -6663.8062 -6693.7364 -7736.816 -20.798132 -14.980944 3.6031074 -88.280235 -6576.6654 -6606.2042 -7635.6437 -20.52616 -14.785042 3.5559905 Loop time of 1.533e-06 on 1 procs for 0 steps with 216 atoms 260.9% 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 | | 1.533e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3954366007354375157 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3954366007354375157 7.3954366007354375157 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3954366007354375157 7.3954366007354375157 y final -8.5398476797124018844 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3954366007354375157 7.3954366007354375157 y final -8.5398476797124018844 8.5398476797124018844 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3954366007354375157 7.3954366007354375157 y final -8.5398476797124018844 8.5398476797124018844 z final -5.3474970381691733223 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3954366007354375157 7.3954366007354375157 y final -8.5398476797124018844 8.5398476797124018844 z final -5.3474970381691733223 5.3474970381691733223 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3954366007354375157 7.3954366007354375157 y final -8.5398476797124018844 8.5398476797124018844 z final -5.3474970381691733223 5.3474970381691733223 xy final 0.00094389121057549907421 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3954366007354375157 7.3954366007354375157 y final -8.5398476797124018844 8.5398476797124018844 z final -5.3474970381691733223 5.3474970381691733223 xy final 0.00094389121057549907421 xz final 0.00035401949392955991795 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3954366007354375157 7.3954366007354375157 y final -8.5398476797124018844 8.5398476797124018844 z final -5.3474970381691733223 5.3474970381691733223 xy final 0.00094389121057549907421 xz final 0.00035401949392955991795 yz final -0.00014543128359875411048 remap Changing box ... triclinic box = (-7.3954366 -8.5377175 -5.3461632) to (7.3954366 8.5377175 5.3461632) with tilt (0.00094365577 0.00035393119 -0.00014539501) triclinic box = (-7.3954366 -8.5398477 -5.3461632) to (7.3954366 8.5398477 5.3461632) with tilt (0.00094365577 0.00035393119 -0.00014539501) triclinic box = (-7.3954366 -8.5398477 -5.347497) to (7.3954366 8.5398477 5.347497) with tilt (0.00094365577 0.00035393119 -0.00014539501) triclinic box = (-7.3954366 -8.5398477 -5.347497) to (7.3954366 8.5398477 5.347497) with tilt (0.00094389121 0.00035393119 -0.00014539501) triclinic box = (-7.3954366 -8.5398477 -5.347497) to (7.3954366 8.5398477 5.347497) with tilt (0.00094389121 0.00035401949 -0.00014539501) triclinic box = (-7.3954366 -8.5398477 -5.347497) to (7.3954366 8.5398477 5.347497) with tilt (0.00094389121 0.00035401949 -0.00014543128) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29154923 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022416482 estimated relative force accuracy = 6.7506568e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.043889967 -3.8281501 -7493.8299 -7523.7836 -8574.7287 -20.814569 -14.998759 3.6094397 -88.279239 -7395.8351 -7425.3971 -8462.5992 -20.542382 -14.802624 3.56224 Loop time of 1.423e-06 on 1 procs for 0 steps with 216 atoms 281.1% 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 | | 1.423e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3972813092913689559 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3972813092913689559 7.3972813092913689559 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3972813092913689559 7.3972813092913689559 y final -8.5419778487519888444 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3972813092913689559 7.3972813092913689559 y final -8.5419778487519888444 8.5419778487519888444 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3972813092913689559 7.3972813092913689559 y final -8.5419778487519888444 8.5419778487519888444 z final -5.3488309112143630486 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3972813092913689559 7.3972813092913689559 y final -8.5419778487519888444 8.5419778487519888444 z final -5.3488309112143630486 5.3488309112143630486 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3972813092913689559 7.3972813092913689559 y final -8.5419778487519888444 8.5419778487519888444 z final -5.3488309112143630486 5.3488309112143630486 xy final 0.00094412665363126737662 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3972813092913689559 7.3972813092913689559 y final -8.5419778487519888444 8.5419778487519888444 z final -5.3488309112143630486 5.3488309112143630486 xy final 0.00094412665363126737662 xz final 0.00035410780011412701504 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3972813092913689559 7.3972813092913689559 y final -8.5419778487519888444 8.5419778487519888444 z final -5.3488309112143630486 5.3488309112143630486 xy final 0.00094412665363126737662 xz final 0.00035410780011412701504 yz final -0.00014546755979820500532 remap Changing box ... triclinic box = (-7.3972813 -8.5398477 -5.347497) to (7.3972813 8.5398477 5.347497) with tilt (0.00094389121 0.00035401949 -0.00014543128) triclinic box = (-7.3972813 -8.5419778 -5.347497) to (7.3972813 8.5419778 5.347497) with tilt (0.00094389121 0.00035401949 -0.00014543128) triclinic box = (-7.3972813 -8.5419778 -5.3488309) to (7.3972813 8.5419778 5.3488309) with tilt (0.00094389121 0.00035401949 -0.00014543128) triclinic box = (-7.3972813 -8.5419778 -5.3488309) to (7.3972813 8.5419778 5.3488309) with tilt (0.00094412665 0.00035401949 -0.00014543128) triclinic box = (-7.3972813 -8.5419778 -5.3488309) to (7.3972813 8.5419778 5.3488309) with tilt (0.00094412665 0.0003541078 -0.00014543128) triclinic box = (-7.3972813 -8.5419778 -5.3488309) to (7.3972813 8.5419778 5.3488309) with tilt (0.00094412665 0.0003541078 -0.00014546756) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29153676 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022431821 estimated relative force accuracy = 6.7552761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.048791685 -3.8280938 -8321.1057 -8349.8687 -9411.151 -20.227612 -15.115395 3.7124245 -88.27794 -8212.2928 -8240.6797 -9288.0839 -19.963101 -14.917735 3.6638781 Loop time of 1.803e-06 on 1 procs for 0 steps with 216 atoms 277.3% 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 | | 1.803e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991260178473030606 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991260178473030606 7.3991260178473030606 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991260178473030606 7.3991260178473030606 y final -8.544108017791579357 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991260178473030606 7.3991260178473030606 y final -8.544108017791579357 8.544108017791579357 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991260178473030606 7.3991260178473030606 y final -8.544108017791579357 8.544108017791579357 z final -5.350164784259553663 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991260178473030606 7.3991260178473030606 y final -8.544108017791579357 8.544108017791579357 z final -5.350164784259553663 5.350164784259553663 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991260178473030606 7.3991260178473030606 y final -8.544108017791579357 8.544108017791579357 z final -5.350164784259553663 5.350164784259553663 xy final 0.00094436209668703589588 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991260178473030606 7.3991260178473030606 y final -8.544108017791579357 8.544108017791579357 z final -5.350164784259553663 5.350164784259553663 xy final 0.00094436209668703589588 xz final 0.00035419610629869416633 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3991260178473030606 7.3991260178473030606 y final -8.544108017791579357 8.544108017791579357 z final -5.350164784259553663 5.350164784259553663 xy final 0.00094436209668703589588 xz final 0.00035419610629869416633 yz final -0.00014550383599765595436 remap Changing box ... triclinic box = (-7.399126 -8.5419778 -5.3488309) to (7.399126 8.5419778 5.3488309) with tilt (0.00094412665 0.0003541078 -0.00014546756) triclinic box = (-7.399126 -8.544108 -5.3488309) to (7.399126 8.544108 5.3488309) with tilt (0.00094412665 0.0003541078 -0.00014546756) triclinic box = (-7.399126 -8.544108 -5.3501648) to (7.399126 8.544108 5.3501648) with tilt (0.00094412665 0.0003541078 -0.00014546756) triclinic box = (-7.399126 -8.544108 -5.3501648) to (7.399126 8.544108 5.3501648) with tilt (0.0009443621 0.0003541078 -0.00014546756) triclinic box = (-7.399126 -8.544108 -5.3501648) to (7.399126 8.544108 5.3501648) with tilt (0.0009443621 0.00035419611 -0.00014546756) triclinic box = (-7.399126 -8.544108 -5.3501648) to (7.399126 8.544108 5.3501648) with tilt (0.0009443621 0.00035419611 -0.00014550384) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2915243 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022447168 estimated relative force accuracy = 6.7598981e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.053693867 -3.8280374 -9147.729 -9177.6934 -10247.352 -20.818526 -15.013048 3.6160364 -88.276641 -9028.1066 -9057.6792 -10113.35 -20.546288 -14.816727 3.5687505 Loop time of 1.563e-06 on 1 procs for 0 steps with 216 atoms 383.9% 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 | | 1.563e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4009707264032345009 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4009707264032345009 7.4009707264032345009 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4009707264032345009 7.4009707264032345009 y final -8.5462381868311663169 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4009707264032345009 7.4009707264032345009 y final -8.5462381868311663169 8.5462381868311663169 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4009707264032345009 7.4009707264032345009 y final -8.5462381868311663169 8.5462381868311663169 z final -5.3514986573047433893 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4009707264032345009 7.4009707264032345009 y final -8.5462381868311663169 8.5462381868311663169 z final -5.3514986573047433893 5.3514986573047433893 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4009707264032345009 7.4009707264032345009 y final -8.5462381868311663169 8.5462381868311663169 z final -5.3514986573047433893 5.3514986573047433893 xy final 0.00094459753974280408987 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4009707264032345009 7.4009707264032345009 y final -8.5462381868311663169 8.5462381868311663169 z final -5.3514986573047433893 5.3514986573047433893 xy final 0.00094459753974280408987 xz final 0.0003542844124832612092 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4009707264032345009 7.4009707264032345009 y final -8.5462381868311663169 8.5462381868311663169 z final -5.3514986573047433893 5.3514986573047433893 xy final 0.00094459753974280408987 xz final 0.0003542844124832612092 yz final -0.0001455401121971068492 remap Changing box ... triclinic box = (-7.4009707 -8.544108 -5.3501648) to (7.4009707 8.544108 5.3501648) with tilt (0.0009443621 0.00035419611 -0.00014550384) triclinic box = (-7.4009707 -8.5462382 -5.3501648) to (7.4009707 8.5462382 5.3501648) with tilt (0.0009443621 0.00035419611 -0.00014550384) triclinic box = (-7.4009707 -8.5462382 -5.3514987) to (7.4009707 8.5462382 5.3514987) with tilt (0.0009443621 0.00035419611 -0.00014550384) triclinic box = (-7.4009707 -8.5462382 -5.3514987) to (7.4009707 8.5462382 5.3514987) with tilt (0.00094459754 0.00035419611 -0.00014550384) triclinic box = (-7.4009707 -8.5462382 -5.3514987) to (7.4009707 8.5462382 5.3514987) with tilt (0.00094459754 0.00035428441 -0.00014550384) triclinic box = (-7.4009707 -8.5462382 -5.3514987) to (7.4009707 8.5462382 5.3514987) with tilt (0.00094459754 0.00035428441 -0.00014554011) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29151184 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022462525 estimated relative force accuracy = 6.7645227e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.058596217 -3.8279789 -9975.2486 -10005.08 -11082.464 -20.708593 -14.891701 3.5454723 -88.27529 -9844.8049 -9874.2461 -10937.541 -20.437792 -14.696967 3.4991091 Loop time of 1.763e-06 on 1 procs for 0 steps with 216 atoms 170.2% 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 | | 1.763e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028154349591686056 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028154349591686056 7.4028154349591686056 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028154349591686056 7.4028154349591686056 y final -8.5483683558707568295 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028154349591686056 7.4028154349591686056 y final -8.5483683558707568295 8.5483683558707568295 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028154349591686056 7.4028154349591686056 y final -8.5483683558707568295 8.5483683558707568295 z final -5.3528325303499348919 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028154349591686056 7.4028154349591686056 y final -8.5483683558707568295 8.5483683558707568295 z final -5.3528325303499348919 5.3528325303499348919 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028154349591686056 7.4028154349591686056 y final -8.5483683558707568295 8.5483683558707568295 z final -5.3528325303499348919 5.3528325303499348919 xy final 0.00094483298279857260912 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028154349591686056 7.4028154349591686056 y final -8.5483683558707568295 8.5483683558707568295 z final -5.3528325303499348919 5.3528325303499348919 xy final 0.00094483298279857260912 xz final 0.0003543727186678283605 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4028154349591686056 7.4028154349591686056 y final -8.5483683558707568295 8.5483683558707568295 z final -5.3528325303499348919 5.3528325303499348919 xy final 0.00094483298279857260912 xz final 0.0003543727186678283605 yz final -0.00014557638839655779824 remap Changing box ... triclinic box = (-7.4028154 -8.5462382 -5.3514987) to (7.4028154 8.5462382 5.3514987) with tilt (0.00094459754 0.00035428441 -0.00014554011) triclinic box = (-7.4028154 -8.5483684 -5.3514987) to (7.4028154 8.5483684 5.3514987) with tilt (0.00094459754 0.00035428441 -0.00014554011) triclinic box = (-7.4028154 -8.5483684 -5.3528325) to (7.4028154 8.5483684 5.3528325) with tilt (0.00094459754 0.00035428441 -0.00014554011) triclinic box = (-7.4028154 -8.5483684 -5.3528325) to (7.4028154 8.5483684 5.3528325) with tilt (0.00094483298 0.00035428441 -0.00014554011) triclinic box = (-7.4028154 -8.5483684 -5.3528325) to (7.4028154 8.5483684 5.3528325) with tilt (0.00094483298 0.00035437272 -0.00014554011) triclinic box = (-7.4028154 -8.5483684 -5.3528325) to (7.4028154 8.5483684 5.3528325) with tilt (0.00094483298 0.00035437272 -0.00014557639) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29149938 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022477891 estimated relative force accuracy = 6.76915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.063499467 -3.827914 -10801.597 -10831.56 -11916.755 -20.818251 -15.026933 3.6227011 -88.273795 -10660.347 -10689.918 -11760.922 -20.546016 -14.83043 3.575328 Loop time of 1.583e-06 on 1 procs for 0 steps with 216 atoms 315.9% 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 | | 1.583e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4046601435151018222 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4046601435151018222 7.4046601435151018222 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4046601435151018222 7.4046601435151018222 y final -8.5504985249103473421 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4046601435151018222 7.4046601435151018222 y final -8.5504985249103473421 8.5504985249103473421 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4046601435151018222 7.4046601435151018222 y final -8.5504985249103473421 8.5504985249103473421 z final -5.3541664033951255064 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4046601435151018222 7.4046601435151018222 y final -8.5504985249103473421 8.5504985249103473421 z final -5.3541664033951255064 5.3541664033951255064 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4046601435151018222 7.4046601435151018222 y final -8.5504985249103473421 8.5504985249103473421 z final -5.3541664033951255064 5.3541664033951255064 xy final 0.00094506842585434112838 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4046601435151018222 7.4046601435151018222 y final -8.5504985249103473421 8.5504985249103473421 z final -5.3541664033951255064 5.3541664033951255064 xy final 0.00094506842585434112838 xz final 0.00035446102485239551179 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4046601435151018222 7.4046601435151018222 y final -8.5504985249103473421 8.5504985249103473421 z final -5.3541664033951255064 5.3541664033951255064 xy final 0.00094506842585434112838 xz final 0.00035446102485239551179 yz final -0.00014561266459600872018 remap Changing box ... triclinic box = (-7.4046601 -8.5483684 -5.3528325) to (7.4046601 8.5483684 5.3528325) with tilt (0.00094483298 0.00035437272 -0.00014557639) triclinic box = (-7.4046601 -8.5504985 -5.3528325) to (7.4046601 8.5504985 5.3528325) with tilt (0.00094483298 0.00035437272 -0.00014557639) triclinic box = (-7.4046601 -8.5504985 -5.3541664) to (7.4046601 8.5504985 5.3541664) with tilt (0.00094483298 0.00035437272 -0.00014557639) triclinic box = (-7.4046601 -8.5504985 -5.3541664) to (7.4046601 8.5504985 5.3541664) with tilt (0.00094506843 0.00035437272 -0.00014557639) triclinic box = (-7.4046601 -8.5504985 -5.3541664) to (7.4046601 8.5504985 5.3541664) with tilt (0.00094506843 0.00035446102 -0.00014557639) triclinic box = (-7.4046601 -8.5504985 -5.3541664) to (7.4046601 8.5504985 5.3541664) with tilt (0.00094506843 0.00035446102 -0.00014561266) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29148693 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022493265 estimated relative force accuracy = 6.7737799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.06840225 -3.8278464 -11627.489 -11657.477 -12750.477 -20.834266 -15.04312 3.6298171 -88.272235 -11475.439 -11505.035 -12583.742 -20.561822 -14.846405 3.5823509 Loop time of 1.773e-06 on 1 procs for 0 steps with 216 atoms 282.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.773e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065048520710341506 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065048520710341506 7.4065048520710341506 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065048520710341506 7.4065048520710341506 y final -8.5526286939499343021 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065048520710341506 7.4065048520710341506 y final -8.5526286939499343021 8.5526286939499343021 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065048520710341506 7.4065048520710341506 y final -8.5526286939499343021 8.5526286939499343021 z final -5.3555002764403161208 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065048520710341506 7.4065048520710341506 y final -8.5526286939499343021 8.5526286939499343021 z final -5.3555002764403161208 5.3555002764403161208 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065048520710341506 7.4065048520710341506 y final -8.5526286939499343021 8.5526286939499343021 z final -5.3555002764403161208 5.3555002764403161208 xy final 0.00094530386891010932237 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065048520710341506 7.4065048520710341506 y final -8.5526286939499343021 8.5526286939499343021 z final -5.3555002764403161208 5.3555002764403161208 xy final 0.00094530386891010932237 xz final 0.00035454933103696255467 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4065048520710341506 7.4065048520710341506 y final -8.5526286939499343021 8.5526286939499343021 z final -5.3555002764403161208 5.3555002764403161208 xy final 0.00094530386891010932237 xz final 0.00035454933103696255467 yz final -0.00014564894079545964213 remap Changing box ... triclinic box = (-7.4065049 -8.5504985 -5.3541664) to (7.4065049 8.5504985 5.3541664) with tilt (0.00094506843 0.00035446102 -0.00014561266) triclinic box = (-7.4065049 -8.5526287 -5.3541664) to (7.4065049 8.5526287 5.3541664) with tilt (0.00094506843 0.00035446102 -0.00014561266) triclinic box = (-7.4065049 -8.5526287 -5.3555003) to (7.4065049 8.5526287 5.3555003) with tilt (0.00094506843 0.00035446102 -0.00014561266) triclinic box = (-7.4065049 -8.5526287 -5.3555003) to (7.4065049 8.5526287 5.3555003) with tilt (0.00094530387 0.00035446102 -0.00014561266) triclinic box = (-7.4065049 -8.5526287 -5.3555003) to (7.4065049 8.5526287 5.3555003) with tilt (0.00094530387 0.00035454933 -0.00014561266) triclinic box = (-7.4065049 -8.5526287 -5.3555003) to (7.4065049 8.5526287 5.3555003) with tilt (0.00094530387 0.00035454933 -0.00014564894) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29147447 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022508648 estimated relative force accuracy = 6.7784125e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.073305724 -3.827774 -12452.631 -12482.595 -13583.47 -20.815564 -15.042972 3.6284612 -88.270565 -12289.791 -12319.363 -13405.842 -20.543365 -14.846259 3.5810128 Loop time of 1.784e-06 on 1 procs for 0 steps with 216 atoms 280.3% 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 | | 1.784e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4083495606269673672 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4083495606269673672 7.4083495606269673672 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4083495606269673672 7.4083495606269673672 y final -8.5547588629895248147 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4083495606269673672 7.4083495606269673672 y final -8.5547588629895248147 8.5547588629895248147 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4083495606269673672 7.4083495606269673672 y final -8.5547588629895248147 8.5547588629895248147 z final -5.3568341494855067353 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4083495606269673672 7.4083495606269673672 y final -8.5547588629895248147 8.5547588629895248147 z final -5.3568341494855067353 5.3568341494855067353 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4083495606269673672 7.4083495606269673672 y final -8.5547588629895248147 8.5547588629895248147 z final -5.3568341494855067353 5.3568341494855067353 xy final 0.00094553931196587784162 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4083495606269673672 7.4083495606269673672 y final -8.5547588629895248147 8.5547588629895248147 z final -5.3568341494855067353 5.3568341494855067353 xy final 0.00094553931196587784162 xz final 0.00035463763722152970596 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4083495606269673672 7.4083495606269673672 y final -8.5547588629895248147 8.5547588629895248147 z final -5.3568341494855067353 5.3568341494855067353 xy final 0.00094553931196587784162 xz final 0.00035463763722152970596 yz final -0.00014568521699491056407 remap Changing box ... triclinic box = (-7.4083496 -8.5526287 -5.3555003) to (7.4083496 8.5526287 5.3555003) with tilt (0.00094530387 0.00035454933 -0.00014564894) triclinic box = (-7.4083496 -8.5547589 -5.3555003) to (7.4083496 8.5547589 5.3555003) with tilt (0.00094530387 0.00035454933 -0.00014564894) triclinic box = (-7.4083496 -8.5547589 -5.3568341) to (7.4083496 8.5547589 5.3568341) with tilt (0.00094530387 0.00035454933 -0.00014564894) triclinic box = (-7.4083496 -8.5547589 -5.3568341) to (7.4083496 8.5547589 5.3568341) with tilt (0.00094553931 0.00035454933 -0.00014564894) triclinic box = (-7.4083496 -8.5547589 -5.3568341) to (7.4083496 8.5547589 5.3568341) with tilt (0.00094553931 0.00035463764 -0.00014564894) triclinic box = (-7.4083496 -8.5547589 -5.3568341) to (7.4083496 8.5547589 5.3568341) with tilt (0.00094553931 0.00035463764 -0.00014568522) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29146201 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002252404 estimated relative force accuracy = 6.7830478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.078209189 -3.8276957 -13276.78 -13306.772 -14415.396 -20.834972 -15.052871 3.6349459 -88.268759 -13103.163 -13132.763 -14226.89 -20.562518 -14.856029 3.5874127 Loop time of 1.492e-06 on 1 procs for 0 steps with 216 atoms 268.1% 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 | | 1.492e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.410194269182901472 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.410194269182901472 7.410194269182901472 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.410194269182901472 7.410194269182901472 y final -8.5568890320291135509 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.410194269182901472 7.410194269182901472 y final -8.5568890320291135509 8.5568890320291135509 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.410194269182901472 7.410194269182901472 y final -8.5568890320291135509 8.5568890320291135509 z final -5.3581680225306982379 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.410194269182901472 7.410194269182901472 y final -8.5568890320291135509 8.5568890320291135509 z final -5.3581680225306982379 5.3581680225306982379 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.410194269182901472 7.410194269182901472 y final -8.5568890320291135509 8.5568890320291135509 z final -5.3581680225306982379 5.3581680225306982379 xy final 0.00094577475502164625246 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.410194269182901472 7.410194269182901472 y final -8.5568890320291135509 8.5568890320291135509 z final -5.3581680225306982379 5.3581680225306982379 xy final 0.00094577475502164625246 xz final 0.00035472594340609685725 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.410194269182901472 7.410194269182901472 y final -8.5568890320291135509 8.5568890320291135509 z final -5.3581680225306982379 5.3581680225306982379 xy final 0.00094577475502164625246 xz final 0.00035472594340609685725 yz final -0.00014572149319436151311 remap Changing box ... triclinic box = (-7.4101943 -8.5547589 -5.3568341) to (7.4101943 8.5547589 5.3568341) with tilt (0.00094553931 0.00035463764 -0.00014568522) triclinic box = (-7.4101943 -8.556889 -5.3568341) to (7.4101943 8.556889 5.3568341) with tilt (0.00094553931 0.00035463764 -0.00014568522) triclinic box = (-7.4101943 -8.556889 -5.358168) to (7.4101943 8.556889 5.358168) with tilt (0.00094553931 0.00035463764 -0.00014568522) triclinic box = (-7.4101943 -8.556889 -5.358168) to (7.4101943 8.556889 5.358168) with tilt (0.00094577476 0.00035463764 -0.00014568522) triclinic box = (-7.4101943 -8.556889 -5.358168) to (7.4101943 8.556889 5.358168) with tilt (0.00094577476 0.00035472594 -0.00014568522) triclinic box = (-7.4101943 -8.556889 -5.358168) to (7.4101943 8.556889 5.358168) with tilt (0.00094577476 0.00035472594 -0.00014572149) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29144956 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022539441 estimated relative force accuracy = 6.7876857e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.083112857 -3.8276136 -14100.256 -14130.254 -15246.564 -20.834926 -15.068679 3.6407827 -88.266868 -13915.871 -13945.476 -15047.188 -20.562474 -14.87163 3.5931731 Loop time of 1.212e-06 on 1 procs for 0 steps with 216 atoms 330.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.212e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97248 ave 97248 max 97248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97248 Ave neighs/atom = 450.22222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4120389777388329122 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4120389777388329122 7.4120389777388329122 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4120389777388329122 7.4120389777388329122 y final -8.5590192010687022872 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4120389777388329122 7.4120389777388329122 y final -8.5590192010687022872 8.5590192010687022872 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4120389777388329122 7.4120389777388329122 y final -8.5590192010687022872 8.5590192010687022872 z final -5.3595018955758879642 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4120389777388329122 7.4120389777388329122 y final -8.5590192010687022872 8.5590192010687022872 z final -5.3595018955758879642 5.3595018955758879642 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4120389777388329122 7.4120389777388329122 y final -8.5590192010687022872 8.5590192010687022872 z final -5.3595018955758879642 5.3595018955758879642 xy final 0.00094601019807741455487 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4120389777388329122 7.4120389777388329122 y final -8.5590192010687022872 8.5590192010687022872 z final -5.3595018955758879642 5.3595018955758879642 xy final 0.00094601019807741455487 xz final 0.00035481424959066390013 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4120389777388329122 7.4120389777388329122 y final -8.5590192010687022872 8.5590192010687022872 z final -5.3595018955758879642 5.3595018955758879642 xy final 0.00094601019807741455487 xz final 0.00035481424959066390013 yz final -0.00014575776939381240795 remap Changing box ... triclinic box = (-7.412039 -8.556889 -5.358168) to (7.412039 8.556889 5.358168) with tilt (0.00094577476 0.00035472594 -0.00014572149) triclinic box = (-7.412039 -8.5590192 -5.358168) to (7.412039 8.5590192 5.358168) with tilt (0.00094577476 0.00035472594 -0.00014572149) triclinic box = (-7.412039 -8.5590192 -5.3595019) to (7.412039 8.5590192 5.3595019) with tilt (0.00094577476 0.00035472594 -0.00014572149) triclinic box = (-7.412039 -8.5590192 -5.3595019) to (7.412039 8.5590192 5.3595019) with tilt (0.0009460102 0.00035472594 -0.00014572149) triclinic box = (-7.412039 -8.5590192 -5.3595019) to (7.412039 8.5590192 5.3595019) with tilt (0.0009460102 0.00035481425 -0.00014572149) triclinic box = (-7.412039 -8.5590192 -5.3595019) to (7.412039 8.5590192 5.3595019) with tilt (0.0009460102 0.00035481425 -0.00014575777) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29143711 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022554851 estimated relative force accuracy = 6.7923263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.088017448 -3.8275255 -14922.725 -14952.713 -16077.003 -20.831637 -15.075135 3.6452833 -88.264836 -14727.585 -14757.18 -15866.768 -20.559228 -14.878002 3.5976149 Loop time of 1.403e-06 on 1 procs for 0 steps with 216 atoms 285.1% 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 | | 1.403e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.413883686294767017 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.413883686294767017 7.413883686294767017 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.413883686294767017 7.413883686294767017 y final -8.5611493701082910235 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.413883686294767017 7.413883686294767017 y final -8.5611493701082910235 8.5611493701082910235 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.413883686294767017 7.413883686294767017 y final -8.5611493701082910235 8.5611493701082910235 z final -5.3608357686210785786 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.413883686294767017 7.413883686294767017 y final -8.5611493701082910235 8.5611493701082910235 z final -5.3608357686210785786 5.3608357686210785786 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.413883686294767017 7.413883686294767017 y final -8.5611493701082910235 8.5611493701082910235 z final -5.3608357686210785786 5.3608357686210785786 xy final 0.00094624564113318307412 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.413883686294767017 7.413883686294767017 y final -8.5611493701082910235 8.5611493701082910235 z final -5.3608357686210785786 5.3608357686210785786 xy final 0.00094624564113318307412 xz final 0.00035490255577523105142 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.413883686294767017 7.413883686294767017 y final -8.5611493701082910235 8.5611493701082910235 z final -5.3608357686210785786 5.3608357686210785786 xy final 0.00094624564113318307412 xz final 0.00035490255577523105142 yz final -0.00014579404559326335699 remap Changing box ... triclinic box = (-7.4138837 -8.5590192 -5.3595019) to (7.4138837 8.5590192 5.3595019) with tilt (0.0009460102 0.00035481425 -0.00014575777) triclinic box = (-7.4138837 -8.5611494 -5.3595019) to (7.4138837 8.5611494 5.3595019) with tilt (0.0009460102 0.00035481425 -0.00014575777) triclinic box = (-7.4138837 -8.5611494 -5.3608358) to (7.4138837 8.5611494 5.3608358) with tilt (0.0009460102 0.00035481425 -0.00014575777) triclinic box = (-7.4138837 -8.5611494 -5.3608358) to (7.4138837 8.5611494 5.3608358) with tilt (0.00094624564 0.00035481425 -0.00014575777) triclinic box = (-7.4138837 -8.5611494 -5.3608358) to (7.4138837 8.5611494 5.3608358) with tilt (0.00094624564 0.00035490256 -0.00014575777) triclinic box = (-7.4138837 -8.5611494 -5.3608358) to (7.4138837 8.5611494 5.3608358) with tilt (0.00094624564 0.00035490256 -0.00014579405) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29142465 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022570269 estimated relative force accuracy = 6.7969695e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.092922444 -3.8274338 -15744.583 -15774.593 -16906.522 -20.84188 -15.081028 3.6436694 -88.262721 -15538.695 -15568.312 -16685.44 -20.569337 -14.883817 3.5960221 Loop time of 1.663e-06 on 1 procs for 0 steps with 216 atoms 300.7% 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 | | 1.663e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4157283948506984572 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4157283948506984572 7.4157283948506984572 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4157283948506984572 7.4157283948506984572 y final -8.5632795391478797598 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4157283948506984572 7.4157283948506984572 y final -8.5632795391478797598 8.5632795391478797598 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4157283948506984572 7.4157283948506984572 y final -8.5632795391478797598 8.5632795391478797598 z final -5.3621696416662683049 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4157283948506984572 7.4157283948506984572 y final -8.5632795391478797598 8.5632795391478797598 z final -5.3621696416662683049 5.3621696416662683049 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4157283948506984572 7.4157283948506984572 y final -8.5632795391478797598 8.5632795391478797598 z final -5.3621696416662683049 5.3621696416662683049 xy final 0.00094648108418895126812 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4157283948506984572 7.4157283948506984572 y final -8.5632795391478797598 8.5632795391478797598 z final -5.3621696416662683049 5.3621696416662683049 xy final 0.00094648108418895126812 xz final 0.00035499086195979814851 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4157283948506984572 7.4157283948506984572 y final -8.5632795391478797598 8.5632795391478797598 z final -5.3621696416662683049 5.3621696416662683049 xy final 0.00094648108418895126812 xz final 0.00035499086195979814851 yz final -0.00014583032179271425183 remap Changing box ... triclinic box = (-7.4157284 -8.5611494 -5.3608358) to (7.4157284 8.5611494 5.3608358) with tilt (0.00094624564 0.00035490256 -0.00014579405) triclinic box = (-7.4157284 -8.5632795 -5.3608358) to (7.4157284 8.5632795 5.3608358) with tilt (0.00094624564 0.00035490256 -0.00014579405) triclinic box = (-7.4157284 -8.5632795 -5.3621696) to (7.4157284 8.5632795 5.3621696) with tilt (0.00094624564 0.00035490256 -0.00014579405) triclinic box = (-7.4157284 -8.5632795 -5.3621696) to (7.4157284 8.5632795 5.3621696) with tilt (0.00094648108 0.00035490256 -0.00014579405) triclinic box = (-7.4157284 -8.5632795 -5.3621696) to (7.4157284 8.5632795 5.3621696) with tilt (0.00094648108 0.00035499086 -0.00014579405) triclinic box = (-7.4157284 -8.5632795 -5.3621696) to (7.4157284 8.5632795 5.3621696) with tilt (0.00094648108 0.00035499086 -0.00014583032) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2914122 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022585696 estimated relative force accuracy = 6.8016154e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.097827267 -3.8273369 -16565.529 -16595.531 -17735.199 -20.839373 -15.095955 3.65477 -88.260486 -16348.906 -16378.515 -17503.28 -20.566862 -14.898549 3.6069775 Loop time of 1.252e-06 on 1 procs for 0 steps with 216 atoms 319.5% 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 | | 1.252e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 337.5613322268433194 found at scale 1 at step number 0 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 -7.3788342237320394545 $(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 -7.3788342237320394545 7.3788342237320394545 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 -7.3788342237320394545 7.3788342237320394545 y final -8.5206761583560997053 $(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 -7.3788342237320394545 7.3788342237320394545 y final -8.5206761583560997053 8.5206761583560997053 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 -7.3788342237320394545 7.3788342237320394545 y final -8.5206761583560997053 8.5206761583560997053 z final -5.3354921807624569041 $(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 -7.3788342237320394545 7.3788342237320394545 y final -8.5206761583560997053 8.5206761583560997053 z final -5.3354921807624569041 5.3354921807624569041 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 -7.3788342237320394545 7.3788342237320394545 y final -8.5206761583560997053 8.5206761583560997053 z final -5.3354921807624569041 5.3354921807624569041 xy final 0.00094177222307358348513 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3788342237320394545 7.3788342237320394545 y final -8.5206761583560997053 8.5206761583560997053 z final -5.3354921807624569041 5.3354921807624569041 xy final 0.00094177222307358348513 xz final 0.00035322473826845588157 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3788342237320394545 7.3788342237320394545 y final -8.5206761583560997053 8.5206761583560997053 z final -5.3354921807624569041 5.3354921807624569041 xy final 0.00094177222307358348513 xz final 0.00035322473826845588157 yz final -0.00014510479780369578591 remap Changing box ... triclinic box = (-7.3788342 -8.5632795 -5.3621696) to (7.3788342 8.5632795 5.3621696) with tilt (0.00094648108 0.00035499086 -0.00014583032) triclinic box = (-7.3788342 -8.5206762 -5.3621696) to (7.3788342 8.5206762 5.3621696) with tilt (0.00094648108 0.00035499086 -0.00014583032) triclinic box = (-7.3788342 -8.5206762 -5.3354922) to (7.3788342 8.5206762 5.3354922) with tilt (0.00094648108 0.00035499086 -0.00014583032) triclinic box = (-7.3788342 -8.5206762 -5.3354922) to (7.3788342 8.5206762 5.3354922) with tilt (0.00094177222 0.00035499086 -0.00014583032) triclinic box = (-7.3788342 -8.5206762 -5.3354922) to (7.3788342 8.5206762 5.3354922) with tilt (0.00094177222 0.00035322474 -0.00014583032) triclinic box = (-7.3788342 -8.5206762 -5.3354922) to (7.3788342 8.5206762 5.3354922) with tilt (0.00094177222 0.00035322474 -0.0001451048) # 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) = 0.29166143 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022278827 estimated relative force accuracy = 6.7092026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.91 | 15.91 | 15.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0 -3.8283743 3.3899235 -26.477396 -1003.0146 -20.76451 -14.916466 3.5754919 -88.28441 3.3455944 -26.131159 -989.89843 -20.492978 -14.721407 3.5287362 316 0 -3.8283757 72.05713 68.521208 -136.83494 -10.383616 -0.76524237 -0.24793954 -88.284443 71.114858 67.625174 -135.04559 -10.247833 -0.7552355 -0.2446973 Loop time of 0.135047 on 1 procs for 5 steps with 216 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.2844102481843 -88.2844425944658 -88.2844425944658 Force two-norm initial, final = 38.774812 6.5359902 Force max component initial, final = 38.745794 5.2888014 Final line search alpha, max atom move = 3.6929445e-08 1.953125e-07 Iterations, force evaluations = 5 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054643 | 0.054643 | 0.054643 | 0.0 | 40.46 Bond | 0.0099613 | 0.0099613 | 0.0099613 | 0.0 | 7.38 Kspace | 0.027145 | 0.027145 | 0.027145 | 0.0 | 20.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010697 | 0.0010697 | 0.0010697 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0337e-05 | 5.0337e-05 | 5.0337e-05 | 0.0 | 0.04 Other | | 0.04218 | | | 31.23 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166732 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022271035 estimated relative force accuracy = 6.706856e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 316 0.0062102748 -3.8283757 71.789104 68.229875 -136.90929 -10.397294 -0.75807709 -0.25382755 -88.284443 70.850337 67.337651 -135.11896 -10.261332 -0.74816391 -0.25050832 370 0.0006759323 -3.8283763 15.040375 -2.3548106 -411.79961 -16.788699 -8.3426162 2.8575793 -88.284456 14.843696 -2.3240173 -406.41462 -16.569158 -8.233522 2.8202115 Loop time of 0.212063 on 1 procs for 54 steps with 216 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.2844426071456 -88.2844556275729 -88.2844558112749 Force two-norm initial, final = 1.9255682 0.22516363 Force max component initial, final = 0.14321234 0.015587369 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 54 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12501 | 0.12501 | 0.12501 | 0.0 | 58.95 Bond | 0.022698 | 0.022698 | 0.022698 | 0.0 | 10.70 Kspace | 0.061059 | 0.061059 | 0.061059 | 0.0 | 28.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002432 | 0.002432 | 0.002432 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008629 | | | 0.41 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" jump SELF break print "======================================" ====================================== print "Relaxed a = (${delx_A}, 0.0, 0.0) Angstrom" Relaxed a = (14.7584699242575, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (0.0007922487489675, 17.0420730650286, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (0.000242491501979101, -0.000122094205643599, 10.6667159677803) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -3.82837631460745 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 14.7584699242575 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 17.0420730650286 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 10.6667159677803 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt 0.0007922487489675 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt 0.000242491501979101 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt -0.000122094205643599 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -3.82837631460745 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) = 0.29166732 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022271035 estimated relative force accuracy = 6.706856e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Total wall time: 0:00:05